× Updated! Potentials that share interactions are now listed as related models.
 
Citation: Y. Zuo, C. Chen, X. Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A.V. Shapeev, A.P. Thompson, M.A. Wood, and S.P. Ong (2020), "Performance and Cost Assessment of Machine Learning Interatomic Potentials", The Journal of Physical Chemistry A, 124(4), 731-745. DOI: 10.1021/acs.jpca.9b08723.
Abstract: Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of machine learning IAPs (ML-IAPs) based on four local environment descriptors—atom-centered symmetry functions (ACSF), smooth overlap of atomic positions (SOAP), the spectral neighbor analysis potential (SNAP) bispectrum components, and moment tensors—using a diverse data set generated using high-throughput density functional theory (DFT) calculations. The data set comprising bcc (Li, Mo) and fcc (Cu, Ni) metals and diamond group IV semiconductors (Si, Ge) is chosen to span a range of crystal structures and bonding. All descriptors studied show excellent performance in predicting energies and forces far surpassing that of classical IAPs, as well as predicting properties such as elastic constants and phonon dispersion curves. We observe a general trade-off between accuracy and the degrees of freedom of each model and, consequently, computational cost. We will discuss these trade-offs in the context of model selection for molecular dynamics and other applications.

Notes: This is the SNAP Ni potential from the reference.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: Y. Zuo, C. Chen, X. Li, Z. Deng, Y. Chen, J. Behler, G. Csányi, A.V. Shapeev, A.P. Thompson, M.A. Wood, and S.P. Ong (2020), "Performance and Cost Assessment of Machine Learning Interatomic Potentials", The Journal of Physical Chemistry A, 124(4), 731-745. DOI: 10.1021/acs.jpca.9b08723.
Abstract: Machine learning of the quantitative relationship between local environment descriptors and the potential energy surface of a system of atoms has emerged as a new frontier in the development of interatomic potentials (IAPs). Here, we present a comprehensive evaluation of machine learning IAPs (ML-IAPs) based on four local environment descriptors—atom-centered symmetry functions (ACSF), smooth overlap of atomic positions (SOAP), the spectral neighbor analysis potential (SNAP) bispectrum components, and moment tensors—using a diverse data set generated using high-throughput density functional theory (DFT) calculations. The data set comprising bcc (Li, Mo) and fcc (Cu, Ni) metals and diamond group IV semiconductors (Si, Ge) is chosen to span a range of crystal structures and bonding. All descriptors studied show excellent performance in predicting energies and forces far surpassing that of classical IAPs, as well as predicting properties such as elastic constants and phonon dispersion curves. We observe a general trade-off between accuracy and the degrees of freedom of each model and, consequently, computational cost. We will discuss these trade-offs in the context of model selection for molecular dynamics and other applications.

Notes: This is the qSNAP Ni potential from the reference.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: S.A. Etesami, and E. Asadi (2018), "Molecular dynamics for near melting temperatures simulations of metals using modified embedded-atom method", Journal of Physics and Chemistry of Solids, 112, 61-72. DOI: 10.1016/j.jpcs.2017.09.001.
Abstract: Availability of a reliable interatomic potential is one of the major challenges in utilizing molecular dynamics (MD) for simulations of metals at near the melting temperatures and melting point (MP). Here, we propose a novel approach to address this challenge in the concept of modified-embedded-atom (MEAM) interatomic potential; also, we apply the approach on iron, nickel, copper, and aluminum as case studies. We propose adding experimentally available high temperature elastic constants and MP of the element to the list of typical low temperature properties used for the development of MD interatomic potential parameters. We show that the proposed approach results in a reasonable agreement between the MD calculations of melting properties such as latent heat, expansion in melting, liquid structure factor, and solid-liquid interface stiffness and their experimental/computational counterparts. Then, we present the physical properties of mentioned elements near melting temperatures using the new MEAM parameters. We observe that the behavior of elastic constants, heat capacity and thermal linear expansion coefficient at room temperature compared to MP follows an empirical linear relation (α±β × MP) for transition metals. Furthermore, a linear relation between the tetragonal shear modulus and the enthalpy change from room temperature to MP is observed for face-centered cubic materials.

Notes: S. A. Etesami (University of Memphis) noted that "We added both melting point and high temperature elastic constants into material properties database for MEAM parameter development process."

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Notes: These files were sent by S. A. Etesami (University of Memphis) on 23 April 2018 and posted with his permission. This version is compatible with LAMMPS.
File(s):
Citation: X.-G. Li, C. Hu, C. Chen, Z. Deng, J. Luo, and S.P. Ong (2018), "Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals", Physical Review B, 98(9), 094104. DOI: 10.1103/physrevb.98.094104.
Abstract: In recent years, efficient interatomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, for translation, rotation, permutation of homonuclear atoms, among others. In this paper, we generalize the spectral neighbor analysis potential (SNAP) model to bcc-fcc binary alloy systems. We demonstrate that machine-learned SNAP models can yield significant improvements even over the well-established high-performing embedded atom method (EAM) and modified EAM potentials for fcc Cu and Ni. We also report on the development of a SNAP model for the fcc Ni-bcc Mo binary system by machine learning a carefully constructed large computed data set of elemental and intermetallic compounds. We demonstrate that this binary Ni-Mo SNAP model can achieve excellent agreement with experiments in the prediction of a Ni-Mo phase diagram as well as near-DFT accuracy in the prediction of many key properties, such as elastic constants, formation energies, melting points, etc., across the entire binary composition range. In contrast, the existing Ni-Mo EAM has significant errors in the prediction of the phase diagram and completely fails in binary compounds. This paper provides a systematic model development process for multicomponent alloy systems, including an efficient procedure to optimize the hyperparameters in the model fitting, and paves the way for long-time large-scale simulations of such systems.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: R.E. Stoller, A. Tamm, L.K. Béland, G.D. Samolyuk, G.M. Stocks, A. Caro, L.V. Slipchenko, Y.N. Osetsky, A. Aabloo, M. Klintenberg, and Y. Wang (2016), "Impact of Short-Range Forces on Defect Production from High-Energy Collisions", Journal of Chemical Theory and Computation, 12(6), 2871-2879. DOI: 10.1021/acs.jctc.5b01194.
Abstract: Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. During these collisions, the distance between two colliding atoms can approach 0.05 nm. At such small atomic separations, force fields fitted to equilibrium properties tend to significantly underestimate the potential energy of the colliding dimer. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. However, there is no accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force fields are linked. A new procedure is presented that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.

Notes: This potential is a re-parameterization of the Ni interaction from 2004--Mishin-Y--Ni-Al which focuses on improving short-range interactions. Prof. Beland notes that "The re-parametrization is useful for simulations of collision cascades."

LAMMPS pair_style eam/alloy (2016--Stoller-R-E--Ni--LAMMPS--ipr1)
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Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission.
File(s):
Citation: E. Asadi, M.A. Zaeem, S. Nouranian, and M.I. Baskes (2015), "Two-phase solid-liquid coexistence of Ni, Cu, and Al by molecular dynamics simulations using the modified embedded-atom method", Acta Materialia, 86, 169-181. DOI: 10.1016/j.actamat.2014.12.010.
Abstract: The two-phase solid–liquid coexisting structures of Ni, Cu, and Al are studied by molecular dynamics (MD) simulations using the second nearest-neighbor (2NN) modified-embedded atom method (MEAM) potential. For this purpose, the existing 2NN-MEAM parameters for Ni and Cu were modified to make them suitable for the MD simulations of the problems related to the two-phase solid–liquid coexistence of these elements. Using these potentials, we compare calculated low-temperature properties of Ni, Cu, and Al, such as elastic constants, structural energy differences, vacancy formation energy, stacking fault energies, surface energies, specific heat and thermal expansion coefficient with experimental data. The solid–liquid coexistence approach is utilized to accurately calculate the melting points of Ni, Cu, and Al. The MD calculations of the expansion in melting, latent heat and the liquid structure factor are also compared with experimental data. In addition, the solid–liquid interface free energy and surface anisotropy of the elements are determined from the interface fluctuations, and the predictions are compared to the experimental and computational data in the literature.

Notes: Prof. Mohsen Zaeem said that this potential was designed for accurately representing properties from 0K up to the melting point.

LAMMPS pair_style meam (2015--Asadi-E--Ni--LAMMPS--ipr1)
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Notes: This file was sent by Prof. Mohsen Zaeem (Missouri S&T) on 12 April 2017 and posted on 5 May 2017. Update 5 Sept 2019: The 31 July 2018 update of the repository inadvertantly replaced the parameter files with those from the 2018--Etesami-S-A--Fe--LAMMPS--ipr1 potential. The links below now point to the correct files.
File(s):
Citation: R.S. Elliott, and A. Akerson (2015), "Efficient "universal" shifted Lennard-Jones model for all KIM API supported species".

Notes: This is the Ni interaction from the "Universal" parameterization for the openKIM LennardJones612 model driver.The parameterization uses a shifted cutoff so that all interactions have a continuous energy function at the cutoff radius. This model was automatically fit using Lorentz-Berthelotmixing rules. It reproduces the dimer equilibrium separation (covalent radii) and the bond dissociation energies. It has not been fitted to other physical properties and its ability to model structures other than dimers is unknown. See the README and params files on the KIM model page for more details.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho, and C.Z. Wang (2012), "Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy", Philosophical Magazine, 92(35), 4454-4469. DOI: 10.1080/14786435.2012.712220.
Abstract: A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C16 phase, being more stable than C11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr2 alloy.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential is designed to simulate liquid properties and melting. 31 May 2013: This reference was updated to reflect the publication status.

LAMMPS pair_style eam/fs (2012--Mendelev-M-I--Ni--LAMMPS--ipr1)
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Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 26 Oct. 2010. He noted that the potential is designed to simulate liquid properties and melting. 31 May 2013: The parameter file was renamed from Ni1_Mendelev_2010.eam.fs to Ni1_Mendelev_2012.eam.fs and the first line in the file's header was updated to reflect the publication status. Mikhail Mendelev approved this change. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Mendelev-M-I--Ni--LAMMPS--ipr1.
Link(s):
Citation: X.W. Zhou, R.A. Johnson, and H.N.G. Wadley (2004), "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers", Physical Review B, 69(14), 144113. DOI: 10.1103/physrevb.69.144113.
Abstract: Recent molecular dynamics simulations of the growth of [Ni0.8Fe0.2/Au] multilayers have revealed the formation of misfit-strain-reducing dislocation structures very similar to those observed experimentally. Here we report similar simulations showing the formation of edge dislocations near the interfaces of vapor-deposited (111) [NiFe/CoFe/Cu] multilayers. Unlike misfit dislocations that accommodate lattice mismatch, the dislocation structures observed here increase the mismatch strain energy. Stop-action observations of the dynamically evolving atomic structures indicate that during deposition on the (111) surface of a fcc lattice, adatoms may occupy either fcc sites or hcp sites. This results in the random formation of fcc and hcp domains, with dislocations at the domain boundaries. These dislocations enable atoms to undergo a shift from fcc to hcp sites, or vice versa. These shifts lead to missing atoms, and therefore a later deposited layer can have missing planes compared to a previously deposited layer. This dislocation formation mechanism can create tensile stress in fcc films. The probability that such dislocations are formed was found to quickly diminish under energetic deposition conditions.

FORTRAN (2004--Zhou-X-W--Ni--FORTRAN--ipr1)
Notes: These are the original files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. C.A. Becker (NIST) modified create.f to include the reference in the generated potential files and the EAM.input file for this composition. These files can be used to generate alloy potentials for Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, and Zr by editing EAM.input. However, as addressed in the reference, these potentials were not designed for use with metal compounds.
File(s): superseded


LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Ni--LAMMPS--ipr1)
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Notes: This file was generated by C.A. Becker (NIST) from create.f and posted with X.W. Zhou's (Sandia National Laboratory) permission.
File(s): superseded


FORTRAN (2004--Zhou-X-W--Ni--FORTRAN--ipr2)
Notes: The file Zhou04_create_v2.f is an updated version of create.f modified by L.M. Hale (NIST) following advice from X.W. Zhou (Sandia National Laboratory). This version removes spurious fluctuations in the tabulated functions of the original potential files caused by single/double precision floating point number conflicts.
File(s):
LAMMPS pair_style eam/alloy (2004--Zhou-X-W--Ni--LAMMPS--ipr2)
See Computed Properties
Notes: This file was generated by L.M. Hale from Zhou04_create_v2.f on 13 April 2018 and posted with X.W. Zhou's (Sandia National Laboratory) permission. This version corrects an issue with spurious fluctuations in the tabulated functions.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Ni--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Zhou-X-W--Ni--LAMMPS--ipr2.
Link(s):
Citation: B.-J. Lee, J.-H. Shim, and M.I. Baskes (2003), "Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method", Physical Review B, 68(14), 144112. DOI: 10.1103/physrevb.68.144112.
Abstract: Modified embedded atom method (MEAM) potentials for fcc elements Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb have been newly developed using the original first nearest-neighbor MEAM and the recently developed second nearest-neighbor MEAM formalisms. It was found that the original MEAM potentials for fcc elements show some critical shortcomings such as structural instability and incorrect surface reconstructions on (100), (110), and/or (111) surfaces. The newly developed MEAM potentials solve most of the problems and describe the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of the fcc elements considered, in good agreement with relevant experimental information. It has been shown that in the MEAM the degree of many-body screening (Cmin) is an important material property and that structural stability at finite temperatures should be included as a checkpoint during development of semiempirical potentials.

LAMMPS pair_style meam (2003--Lee-B-J--Ni--LAMMPS--ipr1)
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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: Y. Mishin, D. Farkas, M.J. Mehl, and D.A. Papaconstantopoulos (1999), "Interatomic potentials for monoatomic metals from experimental data and ab initio calculations", Physical Review B, 59(5), 3393-3407. DOI: 10.1103/physrevb.59.3393.
Abstract: We demonstrate an approach to the development of many-body interatomic potentials for monoatomic metals with improved accuracy and reliability. The functional form of the potentials is that of the embedded-atom method, but the interesting features are as follows: (1) The database used for the development of a potential includes both experimental data and a large set of energies of different alternative crystalline structures of the material generated by ab initio calculations. We introduce a rescaling of interatomic distances in an attempt to improve the compatibility between experimental and ab initio data. (2) The optimum parametrization of the potential for the given database is obtained by alternating the fitting and testing steps. The testing step includes a comparison between the ab initio structural energies and those predicted by the potential. This strategy allows us to achieve the best accuracy of fitting within the intrinsic limitations of the potential model. Using this approach we develop reliable interatomic potentials for Al and Ni. The potentials accurately reproduce basic equilibrium properties of these metals, the elastic constants, the phonon-dispersion curves, the vacancy formation and migration energies, the stacking fault energies, and the surface energies. They also predict the right relative stability of different alternative structures with coordination numbers ranging from 12 to 4. The potentials are expected to be easily transferable to different local environments encountered in atomistic simulations of lattice defects.

EAM tabulated functions (1999--Mishin-Y--Ni--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
F(ρ): F_ni.plt
ρ(r): fni.plt
φ(r): pni.plt

LAMMPS pair_style eam/alloy (1999--Mishin-Y--Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was produced by Chandler Becker on 14 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Ni99_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1999--Mishin-Y--Ni--LAMMPS--ipr1.
Link(s):
Citation: K.W. Jacobsen, P. Stoltze, and J.K. Nørskov (1996), "A semi-empirical effective medium theory for metals and alloys", Surface Science, 366(2), 394-402. DOI: 10.1016/0039-6028(96)00816-3.
Abstract: A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fcc metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

Citation: J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks.

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Notes: Listing found at https://openkim.org. The potential was smoothed by Laurent Dupuy to obtain consistent and continuous derivatives.
Link(s):
Citation: J.B. Adams, S.M. Foiles, and W.G. Wolfer (1989), "Self-diffusion and impurity diffusion of fcc metals using the five-frequency model and the Embedded Atom Method", Journal of Materials Research, 4(1), 102-112. DOI: 10.1557/jmr.1989.0102.
Abstract: The activation energies for self-diffusion of transition metals (Au, Ag, Cu, Ni, Pd, Pt) have been calculated with the Embedded Atom Method (EAM); the results agree well with available experimental data for both mono-vacancy and di-vacancy mechanisms. The EAM was also used to calculate activation energies for vacancy migration near dilute impurities. These energies determine the atomic jump frequencies of the classic "five-frequency formula," which yields the diffusion rates of impurities by a mono-vacancy mechanism. These calculations were found to agree fairly well with experiment and with Neumann and Hirschwald's "Tm" model.

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Notes: niu6.txt was obtained from http://enpub.fulton.asu.edu/cms/ potentials/main/main.htm and posted with the permission of J.B. Adams. The name of the file was retained, even though the header information lists the potential as 'universal 4.' This file is compatible with the "pair_style eam" format in LAMMPS (19Feb09 version).
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1989--Adams-J-B--Ni--LAMMPS--ipr1.
Link(s):
Citation: G.J. Ackland, G. Tichy, V. Vitek, and M.W. Finnis (1987), "Simple N-body potentials for the noble metals and nickel", Philosophical Magazine A, 56(6), 735-756. DOI: 10.1080/01418618708204485.
Abstract: Using the approach of Finnis and Sinclair, N-body potentials for copper, silver, gold and nickel have been constructed. The total energy is regarded as consisting of a pair-potential part and a many body cohesive part. Both these parts are functions of the atomic separations only and are represented by cubic splines, fitted to various bulk properties. For the noble metals, the pair-potentials were fitted at short range to pressure-volume relationships calculated by Christensen and Heine so that interactions at separations smaller than that of the first-nearest neighbours can be treated in this scheme. Using these potentials, point defects, surfaces (including the surface reconstructions) and grain boundaries have been studied and satisfactory agreement with available experimental data has been found.

Moldy FS (1987--Ackland-G-J--Ni--MOLDY--ipr1)
Notes: The parameters in ni.moldy were obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland.
File(s):
LAMMPS pair_style eam/fs (1987--Ackland-G-J--Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was performed from G.J. Ackland's parameters by M.I. Mendelev. Conversion checks from M.I. Mendelev can be found in the conversion_check.pdf. These files were posted on 30 June 2009 with the permission of G.J. Ackland and M.I. Mendelev. These potentials are not designed for simulations of radiation damage. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
LAMMPS pair_style eam/fs (1987--Ackland-G-J--Ni--LAMMPS--ipr2)
See Computed Properties
Notes: A new conversion to LAMMPS performed by G.J. Ackland was submitted on 10 Oct. 2017. This version adds close-range repulsion for radiation studies.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1987--Ackland-G-J--Ni--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1987--Ackland-G-J--Ni--LAMMPS--ipr2.
Link(s):
Citation: S.M. Foiles, M.I. Baskes, and M.S. Daw (1986), "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", Physical Review B, 33(12), 7983-7991. DOI: 10.1103/physrevb.33.7983.
Abstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.

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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 1986--Foiles-S-M--Ni--LAMMPS--ipr1.
Link(s):
Citation: L.A. Girifalco, and V.G. Weizer (1959), "Application of the Morse Potential Function to Cubic Metals", Physical Review, 114(3), 687-690. DOI: 10.1103/physrev.114.687.
Abstract: The Morse parameters were calculated using experimental values for the energy of vaporization, the lattice constant, and the compressibility. The equation of state and the elastic constants which were computed using the Morse parameters, agreed with experiment for both face-centered and body-centered cubic metals. All stability conditions were also satisfied for both the face-centered and the body-centered metals. This shows that the Morse function can be applied validly to problems involving any type of deformation of the cubic metals.

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "medium cutoff" variation.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is the "high cutoff" variation.
Link(s):
 
Citation: K.W. Jacobsen, P. Stoltze, and J.K. Nørskov (1996), "A semi-empirical effective medium theory for metals and alloys", Surface Science, 366(2), 394-402. DOI: 10.1016/0039-6028(96)00816-3.
Abstract: A detailed derivation of the simplest form of the effective medium theory for bonding in metallic systems is presented, and parameters for the fcc metals Ni, Pd, Pt, Cu, Ag and Au are given. The derivation of parameters is discussed in detail to show how new parameterizations can be made. The method and the parameterization is tested for a number of surface and bulk problems. In particular we present calculations of the energetics of metal atoms deposited on metal surfaces. The calculated energies include heats of adsorption, energies of overlayers, both pseudomorphic and relaxed, as well as energies of atoms alloyed into the first surface layer.

Notes: EMT uses a global cutoff, and this cutoff depends on the largest atom in the simulation. For single-element simulations, please use the single-element parametrizations, as they use a cutoff more appropriate for the element in question (and are marginally faster).

 
Citation: J.B. Adams, S.M. Foiles, and W.G. Wolfer (1989), "Self-diffusion and impurity diffusion of fcc metals using the five-frequency model and the Embedded Atom Method", Journal of Materials Research, 4(1), 102-112. DOI: 10.1557/jmr.1989.0102.
Abstract: The activation energies for self-diffusion of transition metals (Au, Ag, Cu, Ni, Pd, Pt) have been calculated with the Embedded Atom Method (EAM); the results agree well with available experimental data for both mono-vacancy and di-vacancy mechanisms. The EAM was also used to calculate activation energies for vacancy migration near dilute impurities. These energies determine the atomic jump frequencies of the classic "five-frequency formula," which yields the diffusion rates of impurities by a mono-vacancy mechanism. These calculations were found to agree fairly well with experiment and with Neumann and Hirschwald's "Tm" model.

Notes: Cross-element interactions were only considered for small (1-2%) impurity concentrations and use a generalized universal function.

See Computed Properties
Notes: These files were obtained from http://enpub.fulton.asu.edu/cms/ potentials/main/main.htm and posted with the permission of J.B. Adams. The name of the file was retained, even though the header information lists the potential as 'universal 4.' Except for the first comment line, "cuu6.txt" is identical to "Cu_u6.eam" in the August 22, 2018 LAMMPS distribution.
File(s):
Citation: S.M. Foiles, M.I. Baskes, and M.S. Daw (1986), "Embedded-atom-method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys", Physical Review B, 33(12), 7983-7991. DOI: 10.1103/physrevb.33.7983.
Abstract: A consistent set of embedding functions and pair interactions for use with the embedded-atom method [M.S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] have been determined empirically to describe the fcc metals Cu, Ag, Au, Ni, Pd, and Pt as well as alloys containing these metals. The functions are determined empirically by fitting to the sublimation energy, equilibrium lattice constant, elastic constants, and vacancy-formation energies of the pure metals and the heats of solution of the binary alloys. The validity of the functions is tested by computing a wide range of properties: the formation volume and migration energy of vacancies, the formation energy, formation volume, and migration energy of divacancies and self-interstitials, the surface energy and geometries of the low-index surfaces of the pure metals, and the segregation energy of substitutional impurities to (100) surfaces.

Notes: The cross-elemental interactions use a universal function designed to show trends across the metals and is not fitted for revealing compounds.

See Computed Properties
Notes: These files were taken from the August 22, 2018 LAMMPS distribution.
File(s):
 
Citation: Z. Pan, V. Borovikov, M.I. Mendelev, and F. Sansoz (2018), "Development of a semi-empirical potential for simulation of Ni solute segregation into grain boundaries in Ag", Modelling and Simulation in Materials Science and Engineering, 26(7), 075004. DOI: 10.1088/1361-651x/aadea3.
Abstract: An Ag–Ni semi-empirical potential was developed to simulate the segregation of Ni solutes at Ag grain boundaries (GBs). The potential combines a new Ag potential fitted to correctly reproduce the stable and unstable stacking fault energies in this metal and the existing Ni potential from Mendelev et al (2012 Phil. Mag. 92 4454–69). The Ag–Ni cross potential functions were fitted to ab initio data on the liquid structure of the Ag80Ni20 alloy to properly incorporate the Ag–Ni interaction at small atomic separations, and to the Ni segregation energies at different sites within a high-energy Σ9 (221) symmetric tilt GB. By deploying this potential with hybrid Monte Carlo/molecular dynamics simulations, it was found that heterogeneous segregation and clustering of Ni atoms at GBs and twin boundary defects occur at low Ni concentrations, 1 and 2 at%. This behavior is profoundly different from the homogeneous interfacial dispersion generally observed for the Cu segregation in Ag. A GB transformation to amorphous intergranular films was found to prevail at higher Ni concentrations (10 at%). The developed potential opens new opportunities for studying the selective segregation behavior of Ni solutes in interface-hardened Ag metals and its effect on plasticity.

Notes: Update 2018-10-05: Reference information updated. Previously referred to as 2018--Mendelev-M-I--Ag-Ni.

LAMMPS pair_style eam/fs (2018--Pan-Z--Ag-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 3 June 2018 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
 
Citation: D. Farkas, and A. Caro (2020), "Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys", Journal of Materials Research, 1-10. DOI: 10.1557/jmr.2020.294.
Abstract: A set of embedded atom model (EAM) interatomic potentials was developed to represent highly idealized face-centered cubic (FCC) mixtures of Fe–Ni–Cr–Co–Al at near-equiatomic compositions. Potential functions for the transition metals and their crossed interactions are taken from our previous work for Fe–Ni–Cr–Co–Cu [D. Farkas and A. Caro: J. Mater. Res. 33 (19), 3218–3225, 2018], while cross-pair interactions involving Al were developed using a mix of the component pair functions fitted to known intermetallic properties. The resulting heats of mixing of all binary equiatomic random FCC mixtures not containing Al is low, but significant short-range ordering appears in those containing Al, driven by a large atomic size difference. The potentials are utilized to predict the relative stability of FCC quinary mixtures, as well as ordered L12 and B2 phases as a function of Al content. These predictions are in qualitative agreement with experiments. This interatomic potential set is developed to resemble but not model precisely the properties of this complex system, aiming at providing a tool to explore the consequences of the addition of a large size-misfit component into a high entropy mixture that develops multiphase microstructures.

See Computed Properties
Notes: This file was sent by Diana Farkas (Virginia Tech) on 27 Oct. 2020 and posted with her permission.
File(s):
 
Citation: Y.-K. Kim, W.-S. Jung, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for the Ni-Co binary and the Ni-Al-Co ternary systems", Modelling and Simulation in Materials Science and Engineering, 23(5), 055004. DOI: 10.1088/0965-0393/23/5/055004.
Abstract: Interatomic potentials for the Ni-Co binary and Ni-Al-Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 065006. DOI: 10.1088/0965-0393/23/6/065006.
Abstract: Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.

Notes: The reference information was updated on 26 Aug. 2015.

See Computed Properties
Notes: This file was sent by Y. Mishin (George Mason Univ.) on 17 Sept. 2013 and was posted on 17 Jan. 2014. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-Co-2013_lammps.pdf.
File(s): superseded


See Computed Properties
Notes: This file was sent by G Purja Pun (George Mason Univ.) on 12 Oct. 2015 and was posted on 15 Dec. 2015. This version corrects an issue with the cutoff distance for Co interactions that was discovered during calculations of pressure dependent elastic constants.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2.
Link(s):
Citation: P. Brommer, and F. Gähler (2006), "Effective potentials for quasicrystals fromab-initiodata", Philosophical Magazine, 86(6-8), 753-758. DOI: 10.1080/14786430500333349.
Abstract: Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.

Notes: This is for the Potential A model described in the reference

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: P. Brommer, and F. Gähler (2006), "Effective potentials for quasicrystals fromab-initiodata", Philosophical Magazine, 86(6-8), 753-758. DOI: 10.1080/14786430500333349.
Abstract: Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys such as quasicrystals, however, realistic effective potentials are almost non-existent. We report here our efforts to develop effective potentials especially for quasicrystalline alloy systems. We use the so-called force-matching method, in which the potential parameters are adapted so as to reproduce the forces and energies optimally in a set of suitably chosen reference configurations. These reference data are calculated with ab-initio methods. As a first application, embedded-atom method potentials for decagonal Al–Ni–Co, icosahedral Ca–Cd, and both icosahedral and decagonal Mg–Zn quasicrystals have been constructed. The influence of the potential range and degree of specialization on the accuracy and other properties is discussed and compared.

Notes: This is for the Potential B model described in the reference

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: J.E. Angelo, N.R. Moody, and M.I. Baskes (1995), "Trapping of hydrogen to lattice defects in nickel", Modelling and Simulation in Materials Science and Engineering, 3(3), 289-307. DOI: 10.1088/0965-0393/3/3/001.
Abstract: This paper addresses the energy associated with the trapping of hydrogen to defects in a nickel lattice. Several dislocations and grain boundaries which occur in nickel are studied. The dislocations include an edge, a screw, and a Lomer dislocation in the locked configuration, i.e. a Lomer-Cottrell lock (LCL). For both the edge and screw dislocations, the maximum trap site energy is approximately 0.1 eV occurring in the region where the lattice is in tension approximately 3-4 angstroms from the dislocation core. For the Lomer-Cottrell lock, the maximum binding energy is 0.33 eV and is located at the core of the a/6(110) dislocation. Several low-index coincident site lattice grain boundaries are investigated, specifically the Sigma 3(112), Sigma 9(221) and Sigma 11(113) tilt boundaries. The boundaries all show a maximum binding energy of approximately 0.25 eV at the tilt boundary. Relaxation of the boundary structures produces an asymmetric atomic structure for both the Sigma 3 and Sigma 9 boundaries and a symmetric structure for the Sigma 11 tilt boundary. The results of this study can be compared to recent experimental studies showing that the activation energy for hydrogen-initiated failure is approximately 0.3-0.4 eV in the Fe-based superalloy IN903. From the results of this comparison it can be concluded that the embrittlement process is likely associated with the trapping of hydrogen to grain boundaries and Lomer-Cottrell locks.

Notes: M.I. Baskes provided the reference property calculations in NiAlH_properties.pdf and a list of papers using this potential. If others should be included, please send the citations.
    \n
  • N.R. Moody, J.E. Angelo, S.M. Foiles, and M.I. Baskes, "Atomistic Simulation of the Hydrogen-Induced Fracture Process in an Iron-Based Superalloy," Sandia National Laboratories Report Number SAND-95-8549C CONF-9510273-1 (1995).
  • \n
  • J.E. Angelo and M.I. Baskes, "Interfacial Studies Using the EAM and MEAM," Interface Sci. 4, 47-63 (1996).
  • \n
  • M.I. Baskes, J.E. Angelo, and N.R. Moody, "Atomistic calculations of hydrogen interactions with Ni3Al grain boundaries and Ni/Ni3Al interfaces," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 77-90.
  • \n
  • J.E. Angelo, N.R. Moody, and M.I. Baskes, "Modeling the segregation of hydrogen to lattice defects in nickel," in A.W. Thompson and N.R. Moody, editors. Hydrogen effects in materials: proceedings of the fifth international conference on the effect of hydrogen on the behavior of materials, Moran, Wyoming, 1994. Warrendale, PA: The Minerals, Metals and Materials Society; 1996. p. 161-170.
  • \n
  • M.F. Horstemeyer, M.I. Baskes, and S.J. Plimpton, "Length Scale and Time Scale Effects on the Plastic Flow of FCC Metals," Acta Mater. 49, 4363-4374 (2001).
  • \n
  • M.F. Horstemeyer, M.I. Baskes, A. Godfrey, and D.A. Hughes, "A large deformation atomistic study examining crystal orientation effects on the stress-strain relationship," International Journal of Plasticity 18, 203-229 (2002).
  • \n
  • S.G. Srinivasan, X.Z. Liao, M.I. Baskes, R.J. McCabe, Y.H. Zhao, and Y.T. Zhu, "Compact and dissociated dislocations in aluminum: Implications for deformation," Phys. Rev. Lett. 94, 125502 (2005).
  • \n
  • S.G. Srinivasan, M.I. Baskes, and G.J. Wagner, "Atomistic simulations of shock induced microstructural evolution and spallation in single crystal nickel," J. Appl. Phys. 101, 043504 (2007).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, P.M. Gullett, G.J. Wagner, and B. Jelinek, "Hydrogen effects on nanovoid nucleation in face-centered cubic single-crystals," Acta Mat. 56, 95-104 (2008).
  • \n
  • Mei. Q. Chandler, M.F. Horstemeyer, M.I. Baskes, G.J. Wagner, P.M. Gullett, and B. Jelinek, "Hydrogen effects on nanovoid nucleation at nickel grain boundaries," Acta Mat. 56, 619-631 (2008).

LAMMPS pair_style eam/alloy (1995--Angelo-J-E--Ni-Al-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1995--Angelo-J-E-Moody-N-R-Baskes-M-I--Ni-Al-H.
Link(s):
 
Citation: A. Mahata, T. Mukhopadhyay, and M.A. Zaeem (2022), "Modified embedded-atom method interatomic potentials for Al-Cu, Al-Fe and Al-Ni binary alloys: From room temperature to melting point", Computational Materials Science, 201, 110902. DOI: 10.1016/j.commatsci.2021.110902.
Abstract: Second nearest neighbor modified embedded-atom method (2NN-MEAM) interatomic potentials are developed for binary aluminum (Al) alloys applicable from room temperature to the melting point. The binary alloys studied in this work are Al-Cu, Al-Fe and Al-Ni. Sensitivity and uncertainty analyses are performed on potential parameters based on the perturbation approach. The outcome of the sensitivity analysis shows that some of the MEAM parameters interdependently influence all MEAM model outputs, allowing for the definition of an ordered calibration procedure to target specific MEAM outputs. Using these 2NN-MEAM interatomic potentials, molecular dynamics (MD) simulations are performed to calculate low and high-temperature properties, such as the formation energies of stable phases and unstable intermetallics, lattice parameters, elastic constants, thermal expansion coefficients, enthalpy of formation of solids, liquid mixing enthalpy, and liquidus temperatures at a wide range of compositions. The computed data are compared with the available first principle calculations and experimental data, showing high accuracy of the 2NN-MEAM interatomic potentials. In addition, the liquidus temperature of the Al binary alloys is compared to the phase diagrams determined by the CALPHAD method.

See Computed Properties
Notes: These files were provided by Mohsen Asle Zaeem on Oct 8, 2021 and posted with his permission.
File(s):
Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.
Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)–Al2O3 (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m−2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al2O3 (0 0 0 1).

LAMMPS pair_style comb3 (2015--Kumar-A--Al-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
File(s):
Citation: G.P. Purja Pun, and Y. Mishin (2009), "Development of an interatomic potential for the Ni-Al system", Philosophical Magazine, 89(34-36), 3245-3267. DOI: 10.1080/14786430903258184.
Abstract: We construct an interatomic potential for the Ni-Al system within the embedded-atom method formalism. The potential is based on previously developed accurate potentials for pure Ni and Al. The cross-interactions are fitted to experimental cohesive energy, lattice parameter and elastic constants of B2-NiAl, as well as to ab initio formation energies of several real or imaginary intermetallic compounds with different crystal structures and chemical compositions. The potential accurately reproduces a variety of physical properties of the NiAl and Ni3Al phases, and shows reasonable agreement with experimental and ab initio data for phase stability across the Ni-Al phase diagram. Most of the properties reproduced by the new potential were not involved in the fitting process, which demonstrates its excellent transferability. Advantages and certain weaknesses of the new potential in comparison with other existing potentials are discussed in detail. The potential is expected to be especially suitable for simulations of heterophase interfaces and mechanical behavior of Ni-Al alloys.

EAM tabulated functions (2009--Purja-Pun-G-P--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
Al F(ρ): F_Al.plt
Ni F(ρ): F_Ni.plt
Al ρ(r): fAl.plt
Ni ρ(r): fNi.plt
Al φ(r): pAl.plt
Ni φ(r): pNi.plt
Ni-Al φ(r): pNiAl.plt

LAMMPS pair_style eam/alloy (2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was produced by Chandler Becker on 13 Aug. 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Al-2009_releaseNotes_1.pdf. 15 Dec. 2009: Reference was updated from "in press."
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Purja-Pun-G-P--Ni-Al--LAMMPS--ipr1.
Link(s):
Citation: A.C. Silva, J. Ågren, M.T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, Z.-K. Liu, P. Miodownik, and H.J. Seifert (2007), "Applications of computational thermodynamics - the extension from phase equilibrium to phase transformations and other properties", Calphad, 31(1), 53-74. DOI: 10.1016/j.calphad.2006.02.006.
Abstract: Complex equilibria and phase transformations involving diffusion can now be calculated quickly and efficiently. Detailed examples are given for cases which involve varying degrees of non-equilibrium and therefore time-dependence. Despite very good agreement between such calculations and experimental results, many potential end-users are still not convinced that such techniques could be usefully applied to their own specific problems. Friendly graphic interface versions of calculating software are now generally available, so the authors conclude that the most likely source of the reluctance to use such tools lies in the formulation of relevant questions and the interpretation of the results. Although the potential impact of such tools was foreseen many years ago [M. Hillert, Calculation of phase equilibria, in: Conference on Phase Transformations, 1968], few changes in the relevant teaching curricula have taken into account the availability and power of such techniques.
This paper has therefore been designed not only as a collection of interesting problems, but also highlights the critical steps needed to achieve a solution. Each example includes a presentation of the "real" problem, any simplifications that are needed for its solution, the adopted thermodynamic formulation, and a critical evaluation of the results. The availability of such examples should facilitate changes in subject matter that will both make it easier for the next generation of students to use these tools, and at the same time reduce the time and effort currently needed to solve such problems by less efficient methods.
The first set of detailed examples includes the deoxidation of steel by aluminum; heat balance calculations associated with ladle additions to steel; the determination of conditions that avoid undesirable inclusions; the role of methane in sintering atmospheres; interface control during the physical vapour deposition of cemented carbide; oxidation of γ-TiAl materials; and simulation of the thermolysis of metallorganic precursors for Si-C-N ceramics and interface reaction of yttrium silicates with SiC-coated C/C-SiC composites for heat shield applications.
A second set of examples, more dependent on competitive nucleation and growth, includes segregation and carburization in multicomponent steels and features a series of sophisticated simulatons using DICTRA software.
Interfacial and strain energies become increasingly important in defining phase nucleation and morphology in such problems, but relatively little information is available compared to free energy and diffusion databases. The final section therefore demonstrates how computational thermodynamics, semi-empirical atomistic approaches and first-principles calculations are being used to aid filling this gap in our knowledge.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: Y. Mishin (2004), "Atomistic modeling of the γ and γ'-phases of the Ni-Al system", Acta Materialia, 52(6), 1451-1467. DOI: 10.1016/j.actamat.2003.11.026.
Abstract: A new embedded-atom potential has been developed for Ni3Al by fitting to experimental and first-principles data. The potential describes lattice properties of Ni3Al, point defects, planar faults, as well as the γ and γ′ fields on the Ni–Al phase diagram. The potential is applied to calculate the energies of coherent Ni/Ni3Al interphase boundaries with three different crystallographic orientations. Depending on the orientation, the interface energy varies between 12 and 46 mJ/m2. Coherent γ/γ′ interfaces existing at high temperatures are shown to be more diffuse and are likely to have a lower energy than Ni/Ni3Al interfaces.

EAM tabulated functions (2004--Mishin-Y--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin. Update 2 Sept 2020: parameter files renamed to avoid naming conflict issue.
File(s):
Al F(ρ): F_al.plt
Ni F(ρ): F_ni.plt
Al ρ(r): fal.plt
Ni ρ(r): fni.plt
Al φ(r): pal.plt
Ni φ(r): pni.plt
Ni-Al φ(r): pnial.plt

LAMMPS pair_style eam/alloy (2004--Mishin-Y--Ni-Al--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was produced by Chandler Becker on 7 Jan 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in NiAl04_releaseNotes_2.pdf. If you use this setfl file, please include the following citation (in addition to the Mishin reference): C.A. Becker, et al. (2011) Philos Mag 91(27) 3578-3597. UPDATE 14 Dec 2020: This version is noted as having non-zero energies for the isolated atoms. Because of this, the potential energies computed for bulk structures are correct, but they do not correspond to cohesive energies. An updated version is listed below.
File(s): superseded


See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr1.
Link(s):
LAMMPS pair_style eam/alloy (2004--Mishin-Y--Ni-Al--LAMMPS--ipr2)
See Computed Properties
Notes: This file was created by Lucas Hale and posted 12 Dec 2020 with the permission of Yuri Mishin. The tables in this file were obtained by using cubic spline interpolations of the plt files listed above. This version differs from the last LAMMPS version in that it explicitly sets F(rho=0) = 0 so that isolated atoms have an energy of 0.0. The two LAMMPS versions behave nearly identically except at very small r and at r near the cutoff. See "Version 2 notes.pdf" for a more detailed comparison of the two versions.
File(s):
Citation: Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2002), "Embedded-atom potential for B2-NiAl", Physical Review B, 65(22), 224114. DOI: 10.1103/physrevb.65.224114.
Abstract: An embedded-atom potential has been constructed for the intermetallic compound B2−NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2−NiAl, planar faults, and point-defect characteristics. It also reproduces the energetics and stability of all other structures included in the fit. The potential is applied to calculate equilibrium point-defect concentrations in B2−NiAl as functions of temperature and composition near the stoichiometry. In contrast to previous calculations, the defect formation entropies arising from atomic vibrations are included in our calculation within the quasiharmonic approximation. Such entropies tend to increase the concentrations of thermal point defects in B2−NiAl at high temperatures, but the atomic disorder mechanism remains triple-defect type up to the melting point.

Notes: As described in the reference, this potential was highly optimized for the B2 phase of NiAl. For other phases (including the elements), it does not work nearly as well as other potentials. For additional information, see C.A. Becker, et al., Phil. Mag. 91, 3578 (2011).

EAM tabulated functions (2002--Mishin-Y--Ni-Al--table--ipr1)
Notes: These files were provided by Yuri Mishin.
File(s):
Notes: README.txt
Al F(ρ): F_al.plt
Ni F(ρ): F_ni.plt
Al ρ(r): fal.plt
Ni ρ(r): fni.plt
Al φ(r): pal.plt
Ni φ(r): pni.plt
Ni-Al φ(r): pnial.plt

LAMMPS pair_style eam/alloy (2002--Mishin-Y--Ni-Al--LAMMPS--ipr1)
See Computed Properties
Notes: This conversion was produced by Chandler Becker on 14 February 2009 from the plt files listed above. This version is compatible with LAMMPS. Validation and usage information can be found in NiAl02_releaseNotes_1.pdf. If you use this setfl file, please credit the website in addition to the original reference.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2002--Mishin-Y--Ni-Al--LAMMPS--ipr1.
Link(s):
 
Citation: A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.J. Noordhoek, Y.-T. Cheng, S.R. Phillpot, and S.B. Sinnott (2015), "Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases", Journal of Physics: Condensed Matter, 27(33), 336302. DOI: 10.1088/0953-8984/27/33/336302.
Abstract: An interatomic potential for the Ni–Al system is presented within the third-generation charge optimized many-body (COMB3) formalism. The potential has been optimized for Ni3Al, or the γ' phase in Ni-based superalloys. The formation energies predicted for other Ni–Al phases are in reasonable agreement with first-principles results. The potential further predicts good mechanical properties for Ni3Al, which includes the values of the complex stacking fault (CSF) and the anti-phase boundary (APB) energies for the (1 1 1) and (1 0 0) planes. It is also used to investigate dislocation propagation across the Ni3Al (1 1 0)–Ni (1 1 0) interface, and the results are consistent with simulation results reported in the literature. The potential is further used in combination with a recent COMB3 potential for Al2O3 to investigate the Ni3Al (1 1 1)–Al2O3 (0 0 0 1) interface, which has not been modeled previously at the classical atomistic level due to the lack of a reactive potential to describe both Ni3Al and Al2O3 as well as interactions between them. The calculated work of adhesion for this interface is predicted to be 1.85 J m−2, which is in agreement with available experimental data. The predicted interlayer distance is further consistent with the available first-principles results for Ni (1 1 1)–Al2O3 (0 0 0 1).

See Computed Properties
Notes: This file was obtained from Jarvis-FF (https://www.ctcms.nist.gov/~knc6/periodic.html) on 9 Nov. 2018 and posted at Kamal Choudhary's (NIST) request.
File(s):
 
Citation: Y.-K. Kim, H.-K. Kim, W.-S. Jung, and B.-J. Lee (2017), "Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys", Computational Materials Science, 139, 225-233. DOI: 10.1016/j.commatsci.2017.08.002.
Abstract: Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in γ', γ-γ' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: O.R. Deluigi, R.C. Pasianot, F.J. Valencia, A. Caro, D. Farkas, and E.M. Bringa (2021), "Simulations of primary damage in a High Entropy Alloy: Probing enhanced radiation resistance", Acta Materialia, 213, 116951. DOI: 10.1016/j.actamat.2021.116951.
Abstract: High Entropy Alloys (HEA) attract attention as possible radiation resistant materials, a feature observed in some experiments that has been attributed to several unique properties of HEA, in particular to the disorder-induced reduced thermal conductivity and to the peculiar defect properties originating from the chemical complexity. To explore the origin of such behavior we study the early stages (less than 0.1 ns), of radiation damage response of a HEA using molecular dynamics simulations of collision cascades induced by primary knock-on atoms (PKA) with 10, 20 and 40 keV, at room temperature, on an idealized model equiatomic quinary fcc FeNiCrCoCu alloy, the corresponding "Average Atom" (AA) material, and on pure Ni. We include accurate corrections to describe short-range atomic interactions during the cascade. In all cases the average number of defects in the HEA is lower than for pure Ni, which has been previously used to help claiming that HEA is radiation resistant. However, simulated defect evolution during primary damage, including the number of surviving Frenkel Pairs, and the defect cluster size distributions are nearly the same in all cases, within our statistical uncertainty. The number of surviving FP in the alloy is predicted fairly well by analytical models of defect production in pure materials. All of this indicates that the origin of radiation resistance in HEAs as observed in experiments may not be related to a reduction in primary damage due to chemical disorder, but is probably caused by longer-time defect evolution.

Notes: This is a modified version of 2018--Farkas-D-Caro-A--Fe-Ni-Cr-Co-Cu that adds the ZBL correction at shorter interatomic distances making it suitable for radiation studies.

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on May 16, 2021 and posted with her permission.
File(s):
Citation: D. Farkas, and A. Caro (2018), "Model interatomic potentials and lattice strain in a high-entropy alloy", Journal of Materials Research, 33(19), 3218-3225. DOI: 10.1557/jmr.2018.245.
Abstract: A set of embedded atom method model interatomic potentials is presented to represent a high-entropy alloy with five components. The set is developed to resemble but not model precisely face-centered cubic (fcc) near-equiatomic mixtures of Fe–Ni–Cr–Co–Cu. The individual components have atomic sizes deviating up to 3%. With the heats of mixing of all binary equiatomic random fcc mixtures being less than 0.7 kJ/mol and the corresponding value for the quinary being −0.0002 kJ/mol, the potentials predict the random equiatomic fcc quinary mixture to be stable with respect to phase separation or ordering and with respect to bcc and hcp random mixtures. The details of lattice distortion, strain, and stress states in this phase are reported. The standard deviation in the individual nearest neighbor bond lengths was found to be in the range of 2%. Most importantly, individual atoms in the alloy were found to be under atomic strains up to 0.5%, corresponding to individual atomic stresses up to several GPa.

See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 19 March 2019 and posted with her permission. Update 2019-05-20: Superseded by new version.
File(s): superseded


See Computed Properties
Notes: This file was provided by Diana Farkas (Virginia Tech) on 20 May 2019. Professor Farkas notes "The update is to make the potentials go to zero smoothly for distances of 5.8 Å. The original version went up to 6 Å and the last 0.2 Å were not smooth. This does not affect any of the common calculations but may make a difference in some cases like Peierls stresses of dislocations."
File(s):
 
Citation: W.-M. Choi, Y.H. Jo, S.S. Sohn, S. Lee, and B.-J. Lee (2018), "Understanding the physical metallurgy of the CoCrFeMnNi high-entropy alloy: an atomistic simulation study", npj Computational Materials, 4(1), 1. DOI: 10.1038/s41524-017-0060-9.
Abstract: Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical mechanisms related to their properties have mostly not been clarified, and this limits wider industrial applications, in addition to the high alloy costs. We clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and investigate the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi HEA based on atomistic simulations (Monte Carlo, molecular dynamics and molecular statics). A significant number of stable vacant lattice sites with high migration energy barriers exists and is thought to cause the sluggish diffusion. We predict that the hexagonal close-packed (hcp) structure is more stable than the face-centered cubic (fcc) structure at 0 K, which we propose as the fundamental reason for the micro-twinning at cryogenic temperatures. The alloying effect on the critical resolved shear stress (CRSS) is well predicted by the atomistic simulation, used for a design of non-equiatomic fcc HEAs with improved strength, and is experimentally verified. This study demonstrates the applicability of the proposed atomistic approach combined with a thermodynamic calculation technique to a computational design of advanced HEAs.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: L.K. Béland, C. Lu, Y.N. Osetskiy, G.D. Samolyuk, A. Caro, L. Wang, and R.E. Stoller (2016), "Features of primary damage by high energy displacement cascades in concentrated Ni-based alloys", Journal of Applied Physics, 119(8), 085901. DOI: 10.1063/1.4942533.
Abstract: Alloying of Ni with Fe or Co has been shown to reduce primary damage production under ion irradiation. Similar results have been obtained from classical molecular dynamics simulations of 1, 10, 20, and 40 keV collision cascades in Ni, NiFe, and NiCo. In all cases, a mix of imperfect stacking fault tetrahedra, faulted loops with a 1/3⟨111⟩ Burgers vector, and glissile interstitial loops with a 1/2⟨110⟩ Burgers vector were formed, along with small sessile point defect complexes and clusters. Primary damage reduction occurs by three mechanisms. First, Ni-Co, Ni-Fe, Co-Co, and Fe-Fe short-distance repulsive interactions are stiffer than Ni-Ni interactions, which lead to a decrease in damage formation during the transition from the supersonic ballistic regime to the sonic regime. This largely controls final defect production. Second, alloying decreases thermal conductivity, leading to a longer thermal spike lifetime. The associated annealing reduces final damage production. These two mechanisms are especially important at cascades energies less than 40 keV. Third, at the higher energies, the production of large defect clusters by subcascades is inhibited in the alloys. A number of challenges and limitations pertaining to predictive atomistic modeling of alloys under high-energy particle irradiation are discussed.

Notes: Prof. Beland notes that "The potential takes elemental Ni from 2004--Mishin-Y--Ni-Al and Co from 2012--Purja-Pun-G-P-Mishin-Y--Co and mixes them. We first applied the effective gauge transformation, and then fitted the cross-term as to reproduce the heat of mixing of Ni(x)-Co(1-x). The potential is very soft at short distances. In order to perform collision cascades, it should be overlaid to the ZBL potential, with an outer cutoff of 2.0 Angstroms."

LAMMPS pair_style eam/alloy (2016--Beland-L-K--Ni-Co--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission. Note: The EAM potential by itself is very soft at short distances. In order to perform collision cascades, use the hybrid style listed below.
File(s):
LAMMPS pair_style hybrid/overlay zbl eam/alloy (2016--Beland-L-K--Ni-Co--LAMMPS--ipr2)
See Computed Properties
Notes: The eam file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission. It is the same eam/alloy file as the above implementation. example.lammps.in provides an example of how to call the potential with the ZBL overlay applied.
File(s):
Citation: Y.-K. Kim, W.-S. Jung, and B.-J. Lee (2015), "Modified embedded-atom method interatomic potentials for the Ni-Co binary and the Ni-Al-Co ternary systems", Modelling and Simulation in Materials Science and Engineering, 23(5), 055004. DOI: 10.1088/0965-0393/23/5/055004.
Abstract: Interatomic potentials for the Ni-Co binary and Ni-Al-Co ternary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe structural, thermodynamic, deformation and defect properties of solid solution phases or compound phases in reasonable agreements with experiments or first-principles calculations. The results demonstrate the transferability of the potentials and their applicability to large-scale atomistic simulations to investigate the effect of an alloying element, cobalt, on various microstructural factors related to mechanical properties of Ni-based superalloys on an atomic scale.

See Computed Properties
Notes: These files are based on files obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
Citation: G.P. Purja Pun, V. Yamakov, and Y. Mishin (2015), "Interatomic potential for the ternary Ni–Al–Co system and application to atomistic modeling of the B2–L10 martensitic transformation", Modelling and Simulation in Materials Science and Engineering, 23(6), 065006. DOI: 10.1088/0965-0393/23/6/065006.
Abstract: Ni–Al–Co is a promising system for ferromagnetic shape memory applications. This paper reports on the development of a ternary embedded-atom potential for this system by fitting to experimental and first-principles data. Reasonably good agreement is achieved for physical properties between values predicted by the potential and values known from experiment and/or first-principles calculations. The potential reproduces basic features of the martensitic phase transformation from the B2-ordered high-temperature phase to a tetragonal CuAu-ordered low-temperature phase. The compositional and temperature ranges of this transformation and the martensite microstructure predicted by the potential compare well with existing experimental data. These results indicate that the proposed potential can be used for simulations of the shape memory effect in the Ni–Al–Co system.

Notes: The reference information was updated on 26 Aug. 2015.

LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Ni-Co--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by Y. Mishin (George Mason Univ.) on 17 Sept. 2013 and was posted on 17 Jan. 2014. This version is compatible with LAMMPS. Validation and usage information can be found in Mishin-Ni-Co-2013_lammps.pdf.
File(s): superseded


LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Ni-Co--LAMMPS--ipr2)
See Computed Properties
Notes: This file was sent by G Purja Pun (George Mason Univ.) on 12 Oct. 2015 and was posted on 15 Dec. 2015. This version corrects an issue with the cutoff distance for Co interactions that was discovered during calculations of pressure dependent elastic constants.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Purja-Pun-G-P--Ni-Co--LAMMPS--ipr2.
Link(s):
 
Citation: M.I. Mendelev (2019), "to be published".

Notes: This potential was designed to simulate stainless steels. All pure components potentials here are original and are not the same as previously published potentials from Mendelev.

See Computed Properties
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) on 8 October 2019. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2019--Mendelev-M-I--Fe-Ni-Cr--LAMMPS--ipr1.
Link(s):
Citation: X.W. Zhou, M.E. Foster, and R.B. Sills (2018), "An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systems", Journal of Computational Chemistry, 39(29), 2420-2431. DOI: 10.1002/jcc.25573.
Abstract: Fe‐Ni‐Cr stainless‐steels are important structural materials because of their superior strength and corrosion resistance. Atomistic studies of mechanical properties of stainless‐steels, however, have been limited by the lack of high‐fidelity interatomic potentials. Here using density functional theory as a guide, we have developed a new Fe‐Ni‐Cr embedded atom method potential. We demonstrate that our potential enables stable molecular dynamics simulations of stainless‐steel alloys at high temperatures, accurately reproduces the stacking fault energy-known to strongly influence the mode of plastic deformation (e.g., twinning vs. dislocation glide vs. cross‐slip)-of these alloys over a range of compositions, and gives reasonable elastic constants, energies, and volumes for various compositions. The latter are pertinent for determining short‐range order and solute strengthening effects. Our results suggest that our potential is suitable for studying mechanical properties of austenitic and ferritic stainless‐steels which have vast implementation in the scientific and industrial communities. Published 2018. This article is a U.S. Government work and is in the public domain in the USA.

LAMMPS pair_style eam/alloy (2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Xiaowang Zhou (Sandia National Laboratories) on 1 January 2019 and posted with his permission. The function tabulations are identical to 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr2 below, only the file format is different.
File(s):
See Computed Properties
Notes: This file was provided by Xiaowang Zhou (Sandia National Laboratories) on 1 January 2019 and posted with his permission. The function tabulations are identical to 2018--Zhou-X-W--Fe-Ni-Cr--LAMMPS--ipr1 above, only the file format is different.
File(s):
Citation: L.K. Béland, A. Tamm, S. Mu, G.D. Samolyuk, Y.N. Osetsky, A. Aabloo, M. Klintenberg, A. Caro, and R.E. Stoller (2017), "Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr", Computer Physics Communications, 219, 11-19. DOI: 10.1016/j.cpc.2017.05.001.
Abstract: The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni50Fe50, Ni80Cr20 and Ni33Fe33Cr33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.

Notes: Prof. Béland notes that "The potential takes the 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr potential and re-parameterizes the short-distance interactions based on DFT calculations, as explained in the paper and https://doi.org/10.1021/acs.jctc.5b01194. We recommend using this potential for simulating collision cascades."

LAMMPS pair_style eam/alloy (2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission.
File(s):
Citation: C. Wu, B.-J. Lee, and X. Su (2017), "Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems", Calphad, 57, 98-106. DOI: 10.1016/j.calphad.2017.03.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: G. Bonny, N. Castin, and D. Terentyev (2013), "Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy", Modelling and Simulation in Materials Science and Engineering, 21(8), 085004. DOI: 10.1088/0965-0393/21/8/085004.
Abstract: The degradation of austenitic stainless steels in a radiation environment is a known problem for the in-core components of nuclear light water reactors. For a better understanding of the prevailing mechanisms responsible for the materials' degradation, large-scale atomistic simulations are desirable. In this framework and as a follow-up on Bonny et al (2011 Modelling Simul. Mater. Sci. Eng. 19 085008), we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model the production and evolution of radiation defects. Special attention has been drawn to the Fe10Ni20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steels. The potential is extensively benchmarked against density functional theory calculations and the potential developed in our earlier work. As a first validation, the potential is used in AKMC simulations to simulate thermal annealing experiments in order to determine the self-diffusion coefficients of the components in FeNiCr alloys around the Fe10Ni20Cr composition. The results from these simulations are consistent with experiments, i.e., DCr > DNi > DFe.

Notes: Notes from Giovanni Bonny: "The present potential was developed to model POINT DEFECTS near the Fe-10Ni-20Cr composition.

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 13 Jan. 2014.
File(s):
EAM tabulated functions (2013--Bonny-G--Fe-Ni-Cr--table--ipr1)
Notes: These files were provided by Giovanni Bonny on 13 Jan. 2014.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2013--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1.
Link(s):
Citation: G. Bonny, D. Terentyev, R.C. Pasianot, S. Poncé, and A. Bakaev (2011), "Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy", Modelling and Simulation in Materials Science and Engineering, 19(8), 085008. DOI: 10.1088/0965-0393/19/8/085008.
Abstract: Austenitic stainless steels are commonly used materials for in-core components of nuclear light water reactors. In service, such components are exposed to harsh conditions: intense neutron irradiation, mechanical and thermal stresses, and aggressive corrosion environment which all contribute to the components' degradation. For a better understanding of the prevailing mechanisms responsible for the materials degradation, large-scale atomistic simulations are desirable. In this framework we developed an embedded atom method type interatomic potential for the ternary FeNiCr system to model movement of dislocations and their interaction with radiation defects. Special attention has been drawn to the Fe-10Ni-20Cr alloy, whose properties were ensured to be close to those of 316L austenitic stainless steel. In particular, the stacking fault energy and elastic constants are well reproduced. The fcc phase for the Fe–10Ni-20Cr random alloy was proven to be stable in the temperature range 0–900 K and under shear strain up to 5%. For the same alloy the stable glide of screw dislocations and stability of Frank loops was confirmed.

Notes: Notes from Giovanni Bonny: "The present potential was developed to model dislocations around the Fe-10Ni-20Cr composition."

LAMMPS pair_style eam/alloy (2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 Sept. 2013. Update May 26 2021: This version is not compatible for LAMMPS versions starting with 29 Oct 2020 due to Infinify and NaN values no longer allowed.
File(s): superseded


EAM tabulated functions (2011--Bonny-G--Fe-Ni-Cr--table--ipr1)
Notes: These files were provided by Giovanni Bonny on 2 Sept. 2013.
File(s):
Fe F(ρ): F_Fe.spt
Ni F(ρ): F_Ni.spt
Cr F(ρ): F_Cr.spt
Fe ρ(r): rhoFe.spt
Ni ρ(r): rhoNi.spt
Cr ρ(r): rhoCr.spt
Fe φ(r): pFeFe.spt
Ni φ(r): pNiNi.spt
Cr φ(r): pCrCr.spt
Fe-Ni φ(r): pFeNi.spt
Fe-Cr φ(r): pFeCr.spt
Ni-Cr φ(r): pNiCr.spt

LAMMPS pair_style eam/alloy (2011--Bonny-G--Fe-Ni-Cr--LAMMPS--ipr2)
See Computed Properties
Notes: This is a modification to the previous LAMMPS version and was posted by Lucas Hale on May 26, 2021. To make the file compatible with LAMMPS versions after 29 Oct 2020, INF values at r=0 for the elemental r*phi tables were replaced by values computed using the parameters listed in the paper.
File(s):
 
Citation: C.A. Howells, and Y. Mishin (2018), "Angular-dependent interatomic potential for the binary Ni-Cr system", Modelling and Simulation in Materials Science and Engineering, 26(8), 085008. DOI: 10.1088/1361-651x/aae400.
Abstract: A new interatomic potential has been developed for the Ni–Cr system in the angular-dependent potential (ADP) format by fitting the potential parameters to a set of experimental and first-principles data. The ADP potential reproduces a wide range of properties of both elements as well as binary alloys with reasonable accuracy, including thermal and mechanical properties, defects, melting points of Ni and Cr, and the Ni–Cr phase diagram. The potential can be used for atomistic simulations of solidification, mechanical behavior and microstructure of the Ni-based and Cr-based phases as well as two-phase alloys.

See Computed Properties
Notes: This file was provided by Yuri Mishin (George Mason University) on 2 Nov. 2018.
File(s):
Citation: C. Wu, B.-J. Lee, and X. Su (2017), "Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems", Calphad, 57, 98-106. DOI: 10.1016/j.calphad.2017.03.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

LAMMPS pair_style meam (2017--Wu-C--Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: G. Bonny, R.C. Pasianot, N. Castin, and L. Malerba (2009), "Ternary Fe-Cu-Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing", Philosophical Magazine, 89(34-36), 3531-3546. DOI: 10.1080/14786430903299824.
Abstract: In recent years, the development of atomistic models dealing with microstructure evolution and subsequent mechanical property change in reactor pressure vessel steels has been recognised as an important complement to experiments. In this framework, a literature study has shown the necessity of many-body interatomic potentials for multi-component alloys. In this paper, we develop a ternary many-body Fe–Cu–Ni potential for this purpose. As a first validation, we used it to perform a simulated thermal annealing study of the Fe–Cu and Fe–Cu–Ni alloys. Good qualitative agreement with experiments is found, although fully quantitative comparison proved impossible, due to limitations in the used simulation techniques. These limitations are also briefly discussed.

Notes: Notes from Giovanni Bonny: The references for the elements and binary potentials used in Fe-Cu-Ni are
  • Fe: 'potential 2' from M.I. Mendelev, A. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun and M. Asta, Phil. Mag. A 83 (2003) 3977.
  • Cu: 'EAM 1' from Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter, J.D. Kress, Phys. Rev. B 63 (2001) 224106.
  • Ni: A.F. Voter and S.P. Chen, Mater. Res. Soc. Symp. Proc. 82 (1987) 175.
  • FeCu: R.C. Pasianot and L. Malerba, J. Nucl. Mater. 360 (2007) 118.
  • FeNi: G. Bonny, R.C. Pasianot and L. Malerba, Model. Simul. Mater. Sci. Eng. 17 (2009) 025010.
F_Ni.spt was modified for densities past 4.8 because of a discontinuity. Unless for cascade conditions (for which the potential was not stiffened), the properties should stay exactly the same (equilibrium density is around 1).

LAMMPS pair_style eam/alloy (2009--Bonny-G--Fe-Cu-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 8 Feb. 2010.
File(s):
EAM tabulated functions (2009--Bonny-G--Fe-Cu-Ni--table--ipr1)
Notes: These files were provided by Giovanni Bonny on 8 Feb. 2010.
File(s):
Fe F(ρ): F_Fe.spt
Ni F(ρ): F_Ni.spt
Cu F(ρ): F_Cu.spt
Fe ρ(r): rhoFe.spt
Ni ρ(r): rhoNi.spt
Cu ρ(r): rhoCu.spt
Fe φ(r): pFeFe.spt
Ni φ(r): pNiNi.spt
Cu φ(r): pCuCu.spt
Fe-Ni φ(r): pFeNi.spt
Fe-Cu φ(r): pFeCu.spt
Cu-Ni φ(r): pCuNi.spt

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Bonny-G--Fe-Cu-Ni--LAMMPS--ipr1.
Link(s):
 
Citation: F. Fischer, G. Schmitz, and S.M. Eich (2019), "A systematic study of grain boundary segregation and grain boundary formation energy using a new copper–nickel embedded-atom potential", Acta Materialia, 176, 220-231. DOI: 10.1016/j.actamat.2019.06.027.
Abstract: In this atomistic study on the copper–nickel system, a new embedded-atom alloy potential between copper and nickel is fitted to experimental data on the mixing enthalpy, taking available potentials for the pure components from literature. The resulting phase boundaries of the new potential are in very good agreement with a recent CALPHAD prediction. Using this new potential, a high angle symmetrical tilt Σ5 and a coherent Σ3 twin grain boundary (GB) are chosen for a systematic investigation of equilibrium GB segregation in the semi-grandcanonical ensemble at temperatures from 400 K to 800 K. Applying thermodynamically accurate integration techniques, the GB formation energies are calculated exactly and as an absolute value for every temperature and composition, which also enables the evaluation of GB excess entropies. The thorough thermodynamic model of GBs developed by Frolov and Mishin is excellently confirmed by the simulations quantitatively, if the impact of both segregation and GB tension on the change in GB formation energy is accounted for. In the case of the Σ3 coherent GB, it turns out that the change in GB formation energy at low temperatures is for the most part attributed to the GB tension, while segregation only has a small influence. This demonstrated effect of GB tensions should also be taken into account in the interpretation of experiments.

EAM tabulated functions (2019--Fischer-F--Cu-Ni--table--ipr1)
Notes: These files were provided by Felix Fischer (Universität Stuttgart) on March 3, 2020 and posted with his permission.
File(s): superseded


LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Felix Fischer (Universität Stuttgart) on August 7, 2020 and posted with his permission.
File(s): superseded


LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr2)
See Computed Properties
Notes: This file was provided by Felix Fischer (Universität Stuttgart) on August 13, 2020 and posted with his permission.This version takes the low distance elemental interactions to match the ones in the hosted parameter files for the parent potentials.
File(s): superseded


EAM tabulated functions (2019--Fischer-F--Cu-Ni--table--ipr2)
Notes: These files were provided by Felix Fischer (Universität Stuttgart) on March 13, 2021 and posted with his permission. This version uses the corrected Ni interaction from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 that ensures the energy of isolated Ni atoms is zero.
File(s):
LAMMPS pair_style eam/alloy (2019--Fischer-F--Cu-Ni--LAMMPS--ipr3)
See Computed Properties
Notes: This file was provided by Felix Fischer (Universität Stuttgart) on March 13, 2021 and posted with his permission. This version uses the corrected Ni interaction from 2004--Mishin-Y--Ni-Al--LAMMPS--ipr2 that ensures the energy of isolated Ni atoms is zero.
File(s):
Citation: B. Onat, and S. Durukanoğlu (2013), "An optimized interatomic potential for Cu–Ni alloys with the embedded-atom method", Journal of Physics: Condensed Matter, 26(3), 035404. DOI: 10.1088/0953-8984/26/3/035404.
Abstract: We have developed a semi-empirical and many-body type model potential using a modified charge density profile for Cu–Ni alloys based on the embedded-atom method (EAM) formalism with an improved optimization technique. The potential is determined by fitting to experimental and first-principles data for Cu, Ni and Cu–Ni binary compounds, such as lattice constants, cohesive energies, bulk modulus, elastic constants, diatomic bond lengths and bond energies. The generated potentials were tested by computing a variety of properties of pure elements and the alloy of Cu, Ni: the melting points, alloy mixing enthalpy, lattice specific heat, equilibrium lattice structures, vacancy formation and interstitial formation energies, and various diffusion barriers on the (100) and (111) surfaces of Cu and Ni.

LAMMPS pair_style eam/alloy (2013--Onat-B--Cu-Ni--LAMMPS--ipr1)
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Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(s): superseded


LAMMPS pair_style eam/alloy (2013--Onat-B--Cu-Ni--LAMMPS--ipr2)
See Computed Properties
Notes: This file was taken from openKIM model EAM_Dynamo_Onat_Durukanoglu_CuNi__MO_592013496703_004. It features more tabulation points and higher cutoffs for both rho and r.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the same files as 2013--Onat-B--Cu-Ni--LAMMPS--ipr2.
Link(s):
Citation: B.-J. Lee, and J.-H. Shim (2004), "A modified embedded atom method interatomic potential for the Cu–Ni system", Calphad, 28(2), 125-132. DOI: 10.1016/j.calphad.2004.06.001.
Abstract: A semi-empirical interatomic potential, the MEAM, has been applied to obtain an interatomic potential for the Cu–Ni system, based on the previously developed potentials for pure Cu and Ni. The procedure for the determination of potential parameter values is presented. It is shown that the potential describes the basic thermodynamic properties and alloy behaviors of the fcc solid solution (enthalpy of mixing, miscibility gap and lattice parameter) in good agreement with CALPHAD calculation and experimental information. It is also shown how the CALPHAD calculation (enthalpy of mixing) can be used for optimization of the interatomic potential parameters.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: S.M. Foiles (1985), "Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method", Physical Review B, 32(12), 7685-7693. DOI: 10.1103/physrevb.32.7685.
Abstract: The surface composition of Ni-Cu alloys has been calculated as a function of atomic layer, crystal face, and bulk composition at a temperature of 800 K. The results show that the composition varies nonmonotonically near the surface with the surface layer strongly enriched in Cu while the near-surface layers are enriched in Ni. The calculations use the embedded-atom method [M. S. Daw and M. I. Baskes, Phys. Rev. B 29, 6443 (1984)] in conjunction with Monte Carlo computer simulations. The embedding functions and pair interactions needed to describe Ni-Cu alloys are developed and applied to the calculation of bulk energies, lattice constants, and short-range order. The heats of segregation are computed for the dilute limit, and the composition profile is obtained for the (100), (110), and (111) surfaces for a variety of bulk compositions. The results are found to be in accord with experimental data.

See Computed Properties
Notes: These files were obtained from the December 9, 2007 LAMMPS distribution. According to Stephen M. Foiles, they differ from the original formulations in the following ways: a) The fcc is upper case in one and lower case in the other. b) The comment in the LAMMPS distribution for Ni_smf7.eam incorrectly lists it as being for the NiPd alloys rather than NiCu alloys. The potential file has been updated with "NiCu" to reflect the second comment.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the Cu file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the Ni file from 1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1.
Link(s):
 
Citation: C. Wu, B.-J. Lee, and X. Su (2017), "Modified embedded-atom interatomic potential for Fe-Ni, Cr-Ni and Fe-Cr-Ni systems", Calphad, 57, 98-106. DOI: 10.1016/j.calphad.2017.03.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtaining interatomic potentials for the Fe-Ni, Cr-Ni and Fe-Cr-Ni systems using previously developed MEAM potentials of Fe and Ni and a newly revised potential of Cr. The potential parameters were determined by fitting the experimental data on the enthalpy of formation or mixing, lattice parameter and elastic constant. The present potentials generally reproduced the fundamental physical properties of the Fe-Ni and Cr-Ni alloys. The enthalpy of formation or mixing of the disordered phase at finite temperature and the enthalpy of mixing of the liquid phase are reasonable in agreements with experiment data and CALPHAD calculations. The potentials can be combined with already-developed MEAM potentials to describe Fe-Cr-Ni-based multicomponent alloys. Moreover, the average diffusivities in the unary, some binary and ternary alloys were simulated based on present potential. Good agreement is obtained in comparison with experimental data.

LAMMPS pair_style meam (2017--Wu-C--Ni-Fe--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: G. Bonny, R.C. Pasianot, and L. Malerba (2009), "Fe-Ni many-body potential for metallurgical applications", Modelling and Simulation in Materials Science and Engineering, 17(2), 025010. DOI: 10.1088/0965-0393/17/2/025010.
Abstract: A many-body interatomic potential for the Fe–Ni system is fitted, capable of describing both the ferritic and austenitic phase. The Fe–Ni system exhibits two stable ordered intermetallic phases, namely, L10 FeNi and L12 FeNi3, that are key issues to be tackled when creating a Fe–Ni potential consistent with thermodynamics. A procedure, based on a rigid lattice Ising model and the theory of correlation functions space, is developed to address all the intermetallics that are possible ground states of the system. While controlling the ground states of the system, the mixing enthalpy and defect properties were fitted. Both bcc and fcc defect properties are compared with density functional theory calculations and other potentials found in the literature. Finally, the potential is thermodynamically validated by constructing the alloy phase diagram. It is shown that the experimental phase diagram is reproduced reasonably well and that our potential gives a globally improved description of the Fe–Ni system in the whole concentration range with respect to the potentials found in the literature.

LAMMPS pair_style eam/alloy (2009--Bonny-G--Fe-Ni--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny on 22 Jan. 2009.
File(s):
EAM tabulated functions (2009--Bonny-G--Fe-Ni--table--ipr1)
Notes: These files were provided by Giovanni Bonny on 26 Jan. 2009.
File(s):
Fe F(ρ): F_Fe.spt
Ni F(ρ): F_Ni.spt
Fe ρ(r): rhoFe.spt
Ni ρ(r): rhoNi.spt
Fe φ(r): pFeFe.spt
Ni φ(r): pNiNi.spt
Fe-Ni φ(r): pFeNi.spt

See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2009--Bonny-G--Fe-Ni--LAMMPS--ipr1.
Link(s):
Citation: Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos (2005), "Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations", Acta Materialia, 53(15), 4029-4041. DOI: 10.1016/j.actamat.2005.05.001.
Abstract: First-principles calculations of the energy of various crystal structures of Fe, Ni and ordered Fe–Ni compounds with different stoichiometries have been performed by the linearized augmented plane wave (LAPW) method in the generalized gradient approximation. The most stable compounds are L12–Ni3Fe, L10–FeNi, C11f–Ni2Fe and C11f–Fe2Ni. The L12-Ni3Fe compound has the largest negative formation energy, which is consistent with the experimental Fe–Ni phase diagram. The L10–FeNi compound has also been observed experimentally in meteorite samples as a metastable phase. It is suggested here that the C11f compounds could also form in Fe–Ni alloys at low temperatures. A new semi-empirical interatomic potential has been developed for the Fe–Ni system by fitting to experimental data and the results of the LAPW calculations. Recognizing the significance of the covalent component of bonding in this system, the potential is based on the embedded-atom method (EAM) but additionally includes a bond-angle dependence. In comparison with the existing modified EAM method, our potential form is simpler, extends interactions to several (3–5) coordination shells and replaces the screening procedure by a smooth cutoff of the potential functions. The potential reproduces a variety of properties of Fe and Ni with a reasonable accuracy. It also reproduces all stability trends across the Fe–Ni system established by the LAPW calculations. The potential can be useful in atomistic simulations of the phases of the Fe–Ni system.

ADP tabulated functions (2005--Mishin-Y--Fe-Ni--table--ipr1)
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 22 Dec. 2009. Prof. Mishin requested the following note be included: "The equation appearing in the Appendix on page 4040 contains a typing error: the sign before 1/3 in the last line must be negative." He provided the corrected equation for the angular-dependent force contributions in ADP_Forces.jpg or ADP_Forces.pdf.
File(s):
Fe F(ρ): F_Fe.plt
Ni F(ρ): F_Ni.plt
Fe ρ(r): fFe.plt
Ni ρ(r): fNi.plt
Fe φ(r): pFe.plt
Ni φ(r): pNi.plt
Fe-Ni φ(r): pFeNi.plt
Fe u(r): dFe.plt
Ni u(r): dNi.plt
Fe-Ni u(r): dFeNi.plt
Fe w(r): qFe.plt
Ni w(r): qNi.plt
Fe-Ni w(r): qFeNi.plt
ADP_Forces.jpg
ADP_Forces.pdf

 
Citation: A. Tehranchi, and W.A. Curtin (2017), "Atomistic study of hydrogen embrittlement of grain boundaries in nickel: I. Fracture", Journal of the Mechanics and Physics of Solids, 101, 150-165. DOI: 10.1016/j.jmps.2017.01.020.
Abstract: Hydrogen ingress into a metal is a persistent source of embrittlement. Fracture surfaces are often intergranular, suggesting favorable cleave crack growth along grain boundaries (GBs) as one driver for embrittlement. Here, atomistic simulations are used to investigate the effects of segregated hydrogen on the behavior of cracks along various symmetric tilt grain boundaries in fcc Nickel. An atomistic potential for Ni–H is first recalibrated against new quantum level computations of the energy of H in specific sites within the NiΣ5(120)⟨100⟩ GB. The binding energy of H atoms to various atomic sites in the NiΣ3(111) (twin), NiΣ5(120)⟨100⟩, NiΣ99(557)⟨110⟩, and NiΣ9(221)⟨110⟩ GBs, and to various surfaces created by separating these GBs into two possible fracture surfaces, are computed and used to determine equilibrium H concentrations at bulk H concentrations typical of embrittlement in Ni. Mode I fracture behavior is then studied, examining the influence of H in altering the competition between dislocation emission (crack blunting; “ductile” behavior) and cleavage fracture (“brittle” behavior) for intergranular cracks. Simulation results are compared with theoretical predictions (Griffith theory for cleavage; Rice theory for emission) using the computed surface energies. The deformation behavior at the GBs is, however, generally complex and not as simple as cleavage or emission at a sharp crack tip, which is not unexpected due to the complexity of the GB structures. In cases predicted to emit dislocations from the crack tip, the presence of H atoms reduces the critical load for emission of the dislocations and no cleavage is found. In the cases predicted to cleave, the presence of H atoms reduces the cleavage stress intensity and makes cleavage easier, including NiΣ9(221)⟨110⟩ which emits dislocations in the absence of H. Aside from the one unusual NiΣ9(221)⟨110⟩ case, no tendency is found for H to cause a ductile-to-brittle transformation for cracks along GBs in Ni, either according to theory or simulation for initial equilibrium H segregation and with no, or limited, H diffusion near the newly-created fracture surfaces. The NiΣ3(111) twin boundary does not absorb H at all, suggesting that embrittlement is more difficult in materials with higher fraction of such twin boundaries, as found experimentally. Experimental observations of cleavage-like failure are thus presumably caused by mechanisms involving H diffusion or dynamic crack growth.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: W.-S. Ko, J.-H. Shim, and B.-J. Lee (2011), "Atomistic modeling of the Al-H and Ni-H systems", Journal of Materials Research, 26(12), 1552-1560. DOI: 10.1557/jmr.2011.95.
Abstract: Second nearest-neighbor modified embedded-atom method (MEAM) interatomic potentials for the Al-H and Ni-H binary systems have been developed on the basis of previously developed MEAM potentials of pure Al, Ni, and H. The potentials can describe various fundamental physical properties of the relevant binary alloys (structural, thermodynamic, defect, and dynamic properties of metastable hydrides or hydrogen in face-centered cubic solid solutions) in good agreement with experiments or first-principles calculations. The applicability of the present potentials to atomic level investigations of dynamic behavior of hydrogen atoms in metal membranes is also discussed.

LAMMPS pair_style meam (2011--Ko-W-S--Ni-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. For consistency, the "library.meam_alloy" file for the interaction was renamed here to "NiH.meam".
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: J.-H. Shim, W.-S. Ko, K.-H. Kim, H.-S. Lee, Y.-S. Lee, J.-Y. Suh, Y.W. Cho, and B.-J. Lee (2013), "Prediction of hydrogen permeability in V–Al and V–Ni alloys", Journal of Membrane Science, 430, 234-241. DOI: 10.1016/j.memsci.2012.12.019.
Abstract: A semi-empirical methodology for predicting the permeability of hydrogen in metallic alloys is proposed by combining an atomistic simulation and a thermodynamic calculation. An atomistic simulation based on a modified embedded-atom method interatomic potential and a CALPHAD-type thermodynamic calculation technique was used to predict the diffusivity and solubility of hydrogen, respectively. The approach was applied to the prediction of the hydrogen permeability in V–Al and V–Ni alloys that are promising for non-Pd hydrogen separation membranes. The predicted permeability of hydrogen decreases, as Al or Ni concentration increases in the alloys. The predicted permeability is in quite good agreement with experimental data available in literature, successfully reproducing the overall trend for the effect of alloying elements, which enables an alloy design of metallic hydrogen permeable membranes.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: W.-M. Choi, Y. Kim, D. Seol, and B.-J. Lee (2017), "Modified embedded-atom method interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems", Computational Materials Science, 130, 121-129. DOI: 10.1016/j.commatsci.2017.01.002.
Abstract: Interatomic potentials for the Co-Cr, Co-Fe, Co-Mn, Cr-Mn and Mn-Ni binary systems have been developed in the framework of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The potentials describe various fundamental alloy behaviors (structural, elastic and thermodynamic behavior of solution and compound phases), mostly in reasonable agreements with experimental data or first-principles calculations. The potentials can be utilized to complete the interatomic potential for the CoCrFeMnNi alloy and to investigate the atomic scale physical metallurgy of high entropy alloys.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: X.-G. Li, C. Hu, C. Chen, Z. Deng, J. Luo, and S.P. Ong (2018), "Quantum-accurate spectral neighbor analysis potential models for Ni-Mo binary alloys and fcc metals", Physical Review B, 98(9), 094104. DOI: 10.1103/physrevb.98.094104.
Abstract: In recent years, efficient interatomic potentials approaching the accuracy of density functional theory (DFT) calculations have been developed using rigorous atomic descriptors satisfying strict invariances, for example, for translation, rotation, permutation of homonuclear atoms, among others. In this paper, we generalize the spectral neighbor analysis potential (SNAP) model to bcc-fcc binary alloy systems. We demonstrate that machine-learned SNAP models can yield significant improvements even over the well-established high-performing embedded atom method (EAM) and modified EAM potentials for fcc Cu and Ni. We also report on the development of a SNAP model for the fcc Ni-bcc Mo binary system by machine learning a carefully constructed large computed data set of elemental and intermetallic compounds. We demonstrate that this binary Ni-Mo SNAP model can achieve excellent agreement with experiments in the prediction of a Ni-Mo phase diagram as well as near-DFT accuracy in the prediction of many key properties, such as elastic constants, formation energies, melting points, etc., across the entire binary composition range. In contrast, the existing Ni-Mo EAM has significant errors in the prediction of the phase diagram and completely fails in binary compounds. This paper provides a systematic model development process for multicomponent alloy systems, including an efficient procedure to optimize the hyperparameters in the model fitting, and paves the way for long-time large-scale simulations of such systems.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: Y. Zhang, R. Ashcraft, M.I. Mendelev, C.Z. Wang, and K.F. Kelton (2016), "Experimental and molecular dynamics simulation study of structure of liquid and amorphous Ni62Nb38 alloy", The Journal of Chemical Physics, 145(20), 204505. DOI: 10.1063/1.4968212.
Abstract: The state-of-the-art experimental and atomistic simulation techniques were utilized to study the structure of the liquid and amorphous Ni62Nb38 alloy. First, the ab initio molecular dynamics (AIMD) simulation was performed at rather high temperature where the time limitations of the AIMD do not prevent to reach the equilibrium liquid structure. A semi-empirical potential of the Finnis-Sinclair (FS) type was developed to almost exactly reproduce the AIMD partial pair correlation functions (PPCFs) in a classical molecular dynamics simulation. This simulation also showed that the FS potential well reproduces the bond angle distributions. The FS potential was then employed to elongate the AIMD PPCFs and determine the total structure factor (TSF) which was found to be in excellent agreement with X-ray TSF obtained within the present study demonstrating the reliability of the AIMD for the simulation of the structure of the liquid Ni–Nb alloys as well as the reliability of the developed FS potential. The glass structure obtained with the developed potential was also found to be in excellent agreement with the X-ray data. The analysis of the structure revealed that a network of the icosahedra clusters centered on Ni atoms is forming during cooling the liquid alloy down to Tg and the Nb Z14, Z15, and Z16 clusters are attached to this network. This network is the main feature of the Ni62Nb38 alloy and further investigations of the properties of this alloy should be based on study of the behavior of this network.

LAMMPS pair_style eam/fs (2016--Zhang-Y--Ni-Nb--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 13 December 2016 and posted with his permission. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2016--Zhang-Y--Ni-Nb--LAMMPS--ipr1.
Link(s):
 
Citation: G.-U. Jeong, C.S. Park, H.-S. Do, S.-M. Park, and B.-J. Lee (2018), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems", Calphad, 62, 172-186. DOI: 10.1016/j.calphad.2018.06.006.
Abstract: Palladium (Pd) has attracted attention as one of the major components of noble metal catalysts due to its excellent reactivity to a wide range of catalytic reactions. It is important to predict and control the atomic arrangement in catalysts because their properties are known to be affected by it. Therefore, to enable atomistic simulations for investigating the atomic scale structural evolution, we have developed interatomic potentials for Pd-M (M = Al, Co, Cu, Fe, Mo, Ni, Ti) binary systems based on the second nearest-neighbor modified embedded-atom method formalism. These potentials reproduce various fundamental properties of the alloys (the structural, elastic and thermodynamic properties of compound and solution phases, and order-disorder transition temperature) in reasonable agreements with experimental data, first-principles calculations and CALPHAD assessments. Herein, we propose that these potentials can be applied to the design of robust bimetallic catalysts by predicting the shape and atomic arrangement of Pd bimetallic nanoparticles.

See Computed Properties
Notes: The meam files were generated from the word file which was obtained from http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
Citation: G.D. Samolyuk, L.K. Béland, G.M. Stocks, and R.E. Stoller (2016), "Electron–phonon coupling in Ni-based binary alloys with application to displacement cascade modeling", Journal of Physics: Condensed Matter, 28(17), 175501. DOI: 10.1088/0953-8984/28/17/175501.
Abstract: Energy transfer between lattice atoms and electrons is an important channel of energy dissipation during displacement cascade evolution in irradiated materials. On the assumption of small atomic displacements, the intensity of this transfer is controlled by the strength of electron–phonon (el–ph) coupling. The el–ph coupling in concentrated Ni-based alloys was calculated using electronic structure results obtained within the coherent potential approximation. It was found that Ni0.5Fe0.5, Ni0.5Co0.5 and Ni0.5Pd0.5 are ordered ferromagnetically, whereas Ni0.5Cr0.5 is nonmagnetic. Since the magnetism in these alloys has a Stoner-type origin, the magnetic ordering is accompanied by a decrease of electronic density of states at the Fermi level, which in turn reduces the el–ph coupling. Thus, the el–ph coupling values for all alloys are approximately 50% smaller in the magnetic state than for the same alloy in a nonmagnetic state. As the temperature increases, the calculated coupling initially increases. After passing the Curie temperature, the coupling decreases. The rate of decrease is controlled by the shape of the density of states above the Fermi level. Introducing a two-temperature model based on these parameters in 10 keV molecular dynamics cascade simulation increases defect production by 10–20% in the alloys under consideration.

Notes: Prof. Beland notes that "The potential takes elemental Ni from 2004--Mishin-Y--Ni-Al and Pd from 2011 Sheng and mixes them. We first applied the effective gauge transformation, and then fitted the cross-term as to reproduce the heat of mixing of Ni(x)-Pd(1-x). The potential is stiffened at short distances by following the procedure detailed in https://doi.org/10.1016/j.cpc.2017.05.001 and https://doi.org/10.1021/acs.jctc.5b01194".

LAMMPS pair_style eam/alloy (2016--Samolyuk-G-D--Ni-Pd--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission.
File(s):
 
Citation: J.-S. Kim, D. Seol, J. Ji, H.-S. Jang, Y. Kim, and B.-J. Lee (2017), "Second nearest-neighbor modified embedded-atom method interatomic potentials for the Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems", Calphad, 59, 131-141. DOI: 10.1016/j.calphad.2017.09.005.
Abstract: Interatomic potentials for Pt-M (M = Al, Co, Cu, Mo, Ni, Ti, V) binary systems have been developed on the basis of the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The parameters of pure Mo have also been newly developed to solve a problem in the previous 2NN MEAM potential in which the sigma and α-Mn structures become more stable than the bcc structure. The potentials reproduce various materials properties of alloys (structural, thermodynamic and order-disorder transition temperature) in reasonable agreements with relevant experimental data and other calculations. The applicability of the developed potentials to atomistic investigations for the shape and atomic configuration of Pt bimetallic nanoparticles is demonstrated.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
 
Citation: S. Kavousi, B.R. Novak, M.I. Baskes, M.A. Zaeem, and D. Moldovan (2019), "Modified embedded-atom method potential for high-temperature crystal-melt properties of Ti–Ni alloys and its application to phase field simulation of solidification", Modelling and Simulation in Materials Science and Engineering, 28(1), 015006. DOI: 10.1088/1361-651x/ab580c.
Abstract: We developed new interatomic potentials, based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism, for Ti, Ni, and the binary Ti–Ni system. These potentials were fit to melting points, latent heats, the binary phase diagrams for the Ti rich and Ni rich regions, and the liquid phase enthalpy of mixing for binary alloys, therefore they are particularly suited for calculations of crystal-melt (CM) interface thermodynamic and transport properties. The accuracy of the potentials for pure Ti and pure Ni were tested against both 0 K and high temperature properties by comparing various properties obtained from experiments or density functional theory calculations including structural properties, elastic constants, point-defect properties, surface energies, temperatures and enthalpies of phase transformations, and diffusivity and viscosity in the liquid phase. The fitted binary potential for Ti–Ni was also tested against various non-fitted properties at 0 K and high temperatures including lattice parameters, formation energies of different intermetallic compounds, and the temperature dependence of liquid density at various concentrations. The CM interfacial free energies obtained from simulations, based on the newly developed Ti–Ni potential, show that the bcc alloys tend to have smaller anisotropy compared with fcc alloys which is consistent with the finding from the previous studies comparing single component bcc and fcc materials. Moreover, the interfacial free energy and its anisotropy for Ti-2 atom% Ni were also used to parameterize a 2D phase field (PF) model utilized in solidification simulations. The PF simulation predictions of microstructure development during solidification are in good agreement with a geometric model for dendrite primary arm spacing.

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Notes: This file was sent by Sepideh Kavousi (Colorado School of Mines) on 10 Nov. 2020 and posted with her permission.
File(s):
Citation: Y.-K. Kim, H.-K. Kim, W.-S. Jung, and B.-J. Lee (2017), "Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys", Computational Materials Science, 139, 225-233. DOI: 10.1016/j.commatsci.2017.08.002.
Abstract: Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in γ', γ-γ' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.

See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
Citation: W.-S. Ko, B. Grabowski, and J. Neugebauer (2015), "Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition", Physical Review B, 92(13), 134107. DOI: 10.1103/physrevb.92.134107.
Abstract: Phase transitions in nickel-titanium shape-memory alloys are investigated by means of atomistic simulations. A second nearest-neighbor modified embedded-atom method interatomic potential for the binary nickel-titanium system is determined by improving the unary descriptions of pure nickel and pure titanium, especially regarding the physical properties at finite temperatures. The resulting potential reproduces accurately the hexagonal-close-packed to body-centered-cubic phase transition in Ti and the martensitic B2−B19′ transformation in equiatomic NiTi. Subsequent large-scale molecular-dynamics simulations validate that the developed potential can be successfully applied for studies on temperature- and stress-induced martensitic phase transitions related to core applications of shape-memory alloys. A simulation of the temperature-induced phase transition provides insights into the effect of sizes and constraints on the formation of nanotwinned martensite structures with multiple domains. A simulation of the stress-induced phase transition of a nanosized pillar indicates a full recovery of the initial structure after the loading and unloading processes, illustrating a superelastic behavior of the target system.

LAMMPS pair_style meam (2015--Ko-W-S--Ni-Ti--LAMMPS--ipr2)
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Notes: These files were sent by Won-Seok Ko (University of Ulsan, South Korea) on 24 July 2016 and posted with his permission.
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Citation: S.B. Maisel, W.-S. Ko, J.-L. Zhang, B. Grabowski, and J. Neugebauer (2017), "Thermomechanical response of NiTi shape-memory nanoprecipitates in TiV alloys", Physical Review Materials, 1(3), 033610. DOI: 10.1103/physrevmaterials.1.033610.
Abstract: We study the properties of NiTi shape-memory nanoparticles coherently embedded in TiV matrices using three-dimensional atomistic simulations based on the modified embedded-atom method. To this end, we develop and present a suitable NiTiV potential for our simulations. Employing this potential, we identify the conditions under which the martensitic phase transformation of such a nanoparticle is triggered—specifically, how these conditions can be tuned by modifying the size of the particle, the composition of the surrounding matrix, or the temperature and strain state of the system. Using these insights, we establish how the transformation temperature of such particles can be influenced and discuss the practical implications in the context of shape-memory strengthened alloys.

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Notes: These files were sent by Won-Seok Ko (School of Materials Science and Engineering, University of Ulsan) on 9 Feb. 2018 and posted with his permission.
File(s):
 
Citation: J.-H. Shim, W.-S. Ko, K.-H. Kim, H.-S. Lee, Y.-S. Lee, J.-Y. Suh, Y.W. Cho, and B.-J. Lee (2013), "Prediction of hydrogen permeability in V–Al and V–Ni alloys", Journal of Membrane Science, 430, 234-241. DOI: 10.1016/j.memsci.2012.12.019.
Abstract: A semi-empirical methodology for predicting the permeability of hydrogen in metallic alloys is proposed by combining an atomistic simulation and a thermodynamic calculation. An atomistic simulation based on a modified embedded-atom method interatomic potential and a CALPHAD-type thermodynamic calculation technique was used to predict the diffusivity and solubility of hydrogen, respectively. The approach was applied to the prediction of the hydrogen permeability in V–Al and V–Ni alloys that are promising for non-Pd hydrogen separation membranes. The predicted permeability of hydrogen decreases, as Al or Ni concentration increases in the alloys. The predicted permeability is in quite good agreement with experimental data available in literature, successfully reproducing the overall trend for the effect of alloying elements, which enables an alloy design of metallic hydrogen permeable membranes.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
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Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: J.-H. Shim, S.I. Park, Y.W. Cho, and B.-J. Lee (2003), "Modified embedded-atom method calculation for the Ni–W system", Journal of Materials Research, 18(8), 1863-1867. DOI: 10.1557/jmr.2003.0260.
Abstract: A semi-empirical interatomic potential of the Ni–W system was developed using a modified embedded-atom method (MEAM) formalism including second-nearest-neighbor interactions. The cross potential was determined by fitting physical properties of tetragonal Ni4W available in the literature. The MEAM potential was used to predict phase stabilities, lattice constants, and bulk moduli of nonequilibrium and equilibrium phases in the Ni–W system. The results were in good agreement with experimental information or first-principles calculation.

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Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: S.R. Wilson, and M.I. Mendelev (2015), "Anisotropy of the solid-liquid interface properties of the Ni-Zr B33 phase from molecular dynamics simulation", Philosophical Magazine, 95(2), 224-241. DOI: 10.1080/14786435.2014.995742.
Abstract: Solid–liquid interface (SLI) properties of the Ni–Zr B33 phase were determined from molecular dynamics simulations. In order to perform these measurements, a new semi-empirical potential for Ni–Zr alloy was developed that well reproduces the material properties required to model SLIs in the Ni50.0Zr50.0 alloy. In particular, the developed potential is shown to provide that the solid phase emerging from the liquid Ni50.0Zr50.0 alloy is B33 (apart from a small fraction of point defects), in agreement with the experimental phase diagram. The SLI properties obtained using the developed potential exhibit an extraordinary degree of anisotropy. It is observed that anisotropies in both the interfacial free energy and mobility are an order of magnitude larger than those measured to date in any other metallic compound. Moreover, the [0 1 0] interface is shown to play a significant role in the observed anisotropy. Our data suggest that the [0 1 0] interface simultaneously corresponds to the lowest mobility, the lowest free energy and the highest stiffness of all inclinations in B33 Ni–Zr. This finding can be understood by taking into account a rather complicated crystal structure in this crystallographic direction.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential is an updated version of the 2012 potential, and it was designed to simulate solidification of B2, B33, and C16 phases in Ni-Zr alloys. Updated previous note on 13 Nov. 2014 to replace "NiZr2 alloy" with "Ni-Zr alloys". Updated 27 Apr 2015 to include publication information.

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Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 2 Jul. 2014. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2015--Wilson-S-R--Ni-Zr--LAMMPS--ipr1.
Link(s):
Citation: M.I. Mendelev, M.J. Kramer, S.G. Hao, K.M. Ho, and C.Z. Wang (2012), "Development of interatomic potentials appropriate for simulation of liquid and glass properties of NiZr2 alloy", Philosophical Magazine, 92(35), 4454-4469. DOI: 10.1080/14786435.2012.712220.
Abstract: A new interatomic potential for the Ni–Zr system is presented. This potential was developed specifically to match experimental scattering data from Ni, Zr and NiZr2 liquids. Both ab initio and published thermodynamic data were used to optimise the potential to study the liquid and amorphous structure of the NiZr2 alloy. This potential has the C16 phase, being more stable than C11b phase in the NiZr2 alloy, consistent with experiments. The potential leads to the correct glass structure in the molecular dynamics simulation and, therefore, can be used to study the liquid–glass transformation in the NiZr2 alloy.

Notes: Mikhail Mendelev (Ames Laboratory) noted that the potential is designed to simulate liquid/glass properties and solidification in the NiZr2 alloy. The potential utilizes the following interactions from other potentials: Ni = 2012--Mendelev-M-I-Kramer-M-J-Hao-S-G-et-al--Ni and Zr = 2007--Mendelev-M-I-Ackland-G-J--Zr-2. 31 May 2013: The reference was updated to reflect the publication status.

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Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 26 Oct. 2010. 31 May 2013: The parameter file was renamed from Ni-Zr_Mendelev_2010.eam.fs to Ni-Zr_Mendelev_2012.eam.fs and the first line in the file's header was updated to reflect the publication status. Mikhail Mendelev approved this change. Update 19 July 2021: The contact email in the file's header has been changed.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Mendelev-M-I--Ni-Zr--LAMMPS--ipr1.
Link(s):
Date Created: October 5, 2010 | Last updated: November 16, 2021