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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."

LAMMPS pair_style meam (2018--Etesami-S-A--Ni--LAMMPS--ipr1)
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: 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)
Notes: This file was sent by Prof. Mohsen Zaeem (Missouri S&T) on 12 April 2017 and posted on 5 May 2017.
File(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)
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 file's header was updated to reflect the publication status. The original file is Ni1_Mendelev_2010.eam.fs, where only the first line is different. Mikhail Mendelev approved this change.
File(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
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)
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
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)
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):
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
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)
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):
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.

LAMMPS pair_style eam (1989--Adams-J-B--Ni--LAMMPS--ipr1)
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):
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
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)
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.
File(s):
LAMMPS pair_style eam/fs (1987--Ackland-G-J--Ni--LAMMPS--ipr2)
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):
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.

LAMMPS pair_style eam (1986--Foiles-S-M--Ni--LAMMPS--ipr1)
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
File(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(01), 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.

LAMMPS pair_style eam (1989--Adams-J-B--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1)
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.

LAMMPS pair_style eam (1986--Foiles-S-M--Ag-Au-Cu-Ni-Pd-Pt--LAMMPS--ipr1)
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)
Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 3 June 2018 and posted with his permission.
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), 65006. 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-Al-Co--LAMMPS--ipr1)
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


LAMMPS pair_style eam/alloy (2015--Purja-Pun-G-P--Ni-Al-Co--LAMMPS--ipr2)
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):
 
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)
Notes: This file was obtained from the 7 July 2009 LAMMPS distribution and approved by M.I. Baskes.
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)
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
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)
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):
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
Notes: These files were provided by Yuri Mishin.
File(s):
Al F(ρ): Fal.plt
Ni F(ρ): Fni.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)
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.
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
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)
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 here. If you use this setfl file, please credit the website in addition to the original reference.
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-O--LAMMPS--ipr1)
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, 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), 65006. 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)
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)
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):
 
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), 85004. 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)
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
Notes: These files were provided by Giovanni Bonny on 13 Jan. 2014.
File(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), 85008. 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)
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 Sept. 2013.
File(s):
EAM tabulated functions
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

 
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.

LAMMPS pair_style adp (2018--Howells-C-A--Cr-Ni--LAMMPS--ipr1)
Notes: This file was provided by Yuri Mishin (George Mason University) on 2 Nov. 2018.
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)
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
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

 
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), 35404. 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)
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)
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):
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.

LAMMPS pair_style eam (1985--Foiles-S-M--Ni-Cu--LAMMPS--ipr1)
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):
 
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), 25010. 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)
Notes: This file was provided by Giovanni Bonny on 22 Jan. 2009.
File(s):
EAM tabulated functions
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

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
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

 
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)
Notes: This file was sent by M.I. Mendelev (Ames Laboratory) on 13 December 2016 and posted with his permission.
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)
Notes: These files were sent by Won-Seok Ko (University of Ulsan, South Korea) on 24 July 2016 and posted with his permission.
File(s):
 
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), 33610. 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.

LAMMPS pair_style meam (2017--Maisel-S-B--V-Ni-Ti--LAMMPS--ipr1)
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: 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.

LAMMPS pair_style eam/fs (2015--Wilson-S-R--Ni-Zr--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 2 Jul. 2014.
File(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--Ni and Zr = 2007--Mendelev-M-I--Zr-2. 31 May 2013: The reference was updated to reflect the publication status.

LAMMPS pair_style eam/fs (2012--Mendelev-M-I--Ni-Zr--LAMMPS--ipr1)
Notes: This file was provided by Mikhail Mendelev (Ames Laboratory) and posted with his permission on 26 Oct. 2010. 31 May 2013: This reference was updated to reflect the publication status. The original file is Ni-Zr_Mendelev_2010.eam.fs, where only the first line is different.
File(s):
Date Created: October 5, 2010 | Last updated: November 19, 2018