× Updated! Potentials that share interactions are now listed as related models.
 
Citation: Y. Sun, F. Zhang, M.I. Mendelev, R.M. Wentzcovitch, and K.-M. Ho (2022), "Two-step nucleation of the Earth's inner core", Proceedings of the National Academy of Sciences, 119(2), e2113059119. DOI: 10.1073/pnas.2113059119.
Abstract: The Earth's inner core started forming when molten iron cooled below the melting point. However, the nucleation mechanism, which is a necessary step of crystallization, has not been well understood. Recent studies have found that it requires an unrealistic degree of undercooling to nucleate the stable, hexagonal, close-packed (hcp) phase of iron that is unlikely to be reached under core conditions and age. This contradiction is referred to as the inner core nucleation paradox. Using a persistent embryo method and molecular dynamics simulations, we demonstrate that the metastable, body-centered, cubic (bcc) phase of iron has a much higher nucleation rate than does the hcp phase under inner core conditions. Thus, the bcc nucleation is likely to be the first step of inner core formation, instead of direct nucleation of the hcp phase. This mechanism reduces the required undercooling of iron nucleation, which provides a key factor in solving the inner core nucleation paradox. The two-step nucleation scenario of the inner core also opens an avenue for understanding the structure and anisotropy of the present inner core.

Notes: This potential was developed to simulate the solidification of Fe under the Earth's inner core conditions. Update Jan 12 2022: Citation information added and id updated from 2021--Mendelev-M-I--Fe.

LAMMPS pair_style eam/fs (2022--Sun-Y--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Mikhail Mendelev on July 15, 2021 and posted with his permission. Update Jan 14 2022: Citation information has been updated in the file's header.
File(s):
Citation: S. Starikov, D. Smirnova, T. Pradhan, Y. Lysogorskiy, H. Chapman, M. Mrovec, and R. Drautz (2021), "Angular-dependent interatomic potential for large-scale atomistic simulation of iron: Development and comprehensive comparison with existing interatomic models", Physical Review Materials, 5(6), 063607. DOI: 10.1103/physrevmaterials.5.063607.
Abstract: The development of classical interatomic potential for iron is a quite demanding task with a long history background. A new interatomic potential for simulation of iron was created with a focus on description of crystal defects properties. In contrast with previous studies, here the potential development was based on force-matching method that requires only ab initio data as reference values. To verify our model, we studied various features of body-centered-cubic iron including the properties of point defects (vacancy and self-interstitial atom), the Peierls energy barrier for dislocations (screw and mix types), and the formation energies of planar defects (surfaces, grain boundaries, and stacking fault). The verification also implies thorough comparison of a potential with 11 other interatomic potentials reported in literature. This potential correctly reproduces the largest number of iron characteristics which ensures its advantage and wider applicability range compared to the other considered classical potentials. Here application of the model is illustrated by estimation of self-diffusion coefficients and the calculation of fcc lattice properties at high temperature.

See Computed Properties
Notes: This file was provided by Sergei Starikov (ICAMS) on July 1, 2021 and posted with his permission. This file also contains the developed potential for simulation of non-magnetic iron (nmFe) that may be used in spin-dynamics simulation. Update Jan 10 2022: This version was identified to have issues with the non-magnetic iron model, which the version below fixes.
File(s): superseded


See Computed Properties
Notes: This file was provided by Sergei Starikov on Jan 10, 2022 and posted with his permission. In addition to Fe potential, this file also contains the modified version of the potential for simulation of non-magnetic iron (nmFe) that may be used in spin-dynamics simulation. The previous version of nmFe (above) poorly describes the crystal structures with low density. As such, the diamond lattice incorrectly had energy lower than fcc structure. This version fixes the bug by a slight change of the embedded function for nmFe in the low density region.
File(s):
Citation: J. Byggmästar, and F. Granberg (2020), "Dynamical stability of radiation-induced C15 clusters in iron", Journal of Nuclear Materials, 528, 151893. DOI: 10.1016/j.jnucmat.2019.151893.
Abstract: Density functional theory predicts clusters in the form of the C15 Laves phase to be the most stable cluster of self-interstitials in iron at small sizes. The C15 clusters can form as a result of irradiation, but their prevalence and survival in harsh irradiation conditions have not been thoroughly studied. Using a new bond-order potential optimised for molecular dynamics simulations of radiation damage, we explore the dynamical stability of the C15 clusters in iron under irradiation conditions. We find that small C15 clusters make up 5–20% of the interstitial clusters formed directly in cascades. In continuous irradiation, C15 clusters are frequently formed, after which they remain highly stable and grow by absorbing nearby single interstitial atoms. Growth of C15 clusters ultimately leads to collapse into dislocation loops, most frequently into 1/2 <111> loops and only rarely collapsing into <100> loops at low temperatures. The population, size, and collapse of C15 clusters during continuous irradiation correlates well with their formation energies relative to dislocation loops calculated at zero Kelvin.

Notes: Jesper Byggmästar notes that "This potential was developed mainly for defect clusters and radiation damage. See also the supplementary pdf of the above paper (open access) for benchmark results."

LAMMPS pair_style tersoff/zbl (2020--Byggmastar-J--Fe--LAMMPS--ipr1)
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Notes: This file was provided by Jesper Byggmästar (University of Helsinki) on 11 Dec 2019.
File(s):
Citation: H. Mori, and T. Ozaki (2020), "Neural network atomic potential to investigate the dislocation dynamics in bcc iron", Physical Review Materials, 4(4), 040601. DOI: 10.1103/physrevmaterials.4.040601.
Abstract: To design the mechanical strength of body-centered-cubic (bcc) iron, clarifying the dislocation dynamics is very important. Using systematically constructed reference data based on density functional theory (DFT) calculations, we construct an atomic artificial neural network (ANN) potential to investigate the dislocation dynamics in bcc iron with the accuracy of DFT calculations. The bulk properties and defect formation energies predicted by the constructed ANN potential are in good agreement with the reference DFT calculations. The a0/2⟨111⟩110 screw dislocation core structure predicted by the ANN potential is compact and nondegenerate. The Peierls barrier predicted by the ANN potential is 35.3 meV per length of the Burgers vector. These results are consistent with the DFT results. Furthermore, not only the Peierls barrier, but also the two-dimensional energy profile of the screw dislocation core position predicted by the ANN potential are in excellent agreement with the DFT results. These results clearly demonstrate the reproducibility and transferability of the constructed ANN potential for investigating dislocation dynamics with the accuracy of the DFT. Combined with advanced atomistic techniques, the ANN potential will be highly useful for investigating the dislocation dynamics in bcc iron at finite temperatures.

LAMMPS pair_style aenet (custom) (2020--Mori-H--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by Hideki Mori (College of Industrial Technology, Japan) on 13 July 2020 and posted with his permission. This package provides the parameter file of the artificial neural network (ANN) potential for BCC iron, LAMMPS module for the ANN potential and the patch of aenet for the LAMMPS library. See the included readme file for instructions on installing aenet and incorporating it with LAMMPS. The included pair style patch is also available at https://github.com/HidekiMori-CIT/aenet-lammps.
File(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."

See Computed Properties
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. Asle Zaeem, S. Nouranian, and M.I. Baskes (2015), "Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales", Physical Review B, 91(2), 024105. DOI: 10.1103/physrevb.91.024105.
Abstract: In this paper, molecular dynamics (MD) simulations based on the modified-embedded atom method (MEAM) and a phase-field crystal (PFC) model are utilized to quantitatively investigate the solid-liquid properties of Fe. A set of second nearest-neighbor MEAM parameters for high-temperature applications are developed for Fe, and the solid-liquid coexisting approach is utilized in MD simulations to accurately calculate the melting point, expansion in melting, latent heat, and solid-liquid interface free energy, and surface anisotropy. The required input properties to determine the PFC model parameters, such as liquid structure factor and fluctuations of atoms in the solid, are also calculated from MD simulations. The PFC parameters are calculated utilizing an iterative procedure from the inputs of MD simulations. The solid-liquid interface free energy and surface anisotropy are calculated using the PFC simulations. Very good agreement is observed between the results of our calculations from MEAM-MD and PFC simulations and the available modeling and experimental results in the literature. As an application of the developed model, the grain boundary free energy of Fe is calculated using the PFC model and the results are compared against experiments.

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--Fe--LAMMPS--ipr1)
See Computed Properties
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 Fe 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: L. Proville, D. Rodney, and M.-C. Marinica (2012), "Quantum effect on thermally activated glide of dislocations", Nature Materials, 11(10), 845-849. DOI: 10.1038/nmat3401.
Abstract: Crystal plasticity involves the motion of dislocations under stress. So far, atomistic simulations of this process have predicted Peierls stresses, the stress needed to overcome the crystal resistance in the absence of thermal fluctuations, of more than twice the experimental values, a discrepancy best-known in body-centred cubic crystals. Here we show that a large contribution arises from the crystal zero-point vibrations, which ease dislocation motion below typically half the Debye temperature. Using Wigner’s quantum transition state theory in atomistic models of crystals, we found a large decrease of the kink-pair formation enthalpy due to the quantization of the crystal vibrational modes. Consequently, the flow stress predicted by Orowan’s law is strongly reduced when compared with its classical approximation and in much closer agreement with experiments. This work advocates that quantum mechanics should be accounted for in simulations of materials and not only at very low temperatures or in light-atom systems.

LAMMPS pair_style eam/fs (2012--Proville-L--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by M.-C. Marinica (CEA, France) on 10 January 2017 and posted with his permission.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2012--Proville-L--Fe--LAMMPS--ipr1.
Link(s):
Citation: S. Chiesa, P.M. Derlet, S.L. Dudarev, and H.V. Swygenhoven (2011), "Optimization of the magnetic potential for α-Fe", Journal of Physics: Condensed Matter, 23(20), 206001. DOI: 10.1088/0953-8984/23/20/206001.
Abstract: A second generation of empirical potentials is produced for α-Fe within the framework of the magnetic potential formalism (Dudarev and Derlet 2005 J. Phys.: Condens. Matter 17 7097). A materials database that, in addition to ab initio-derived point defect formation energies, now includes third-order elastic constant and ab initio-derived string potential data controlling, respectively, the thermal expansion properties and the core structure of the 1/2<111> screw dislocation. Three parameterizations are presented in detail, all of which exhibit positive thermal expansion and produce a non-degenerate configuration for the relaxed 1/2<111> screw dislocation easy core structure. These potentials, along with two other published potentials, are investigated in terms of defect formation volume, early stage dislocation loop clustering energetics, <110> dumbbell interstitial diffusion, and the zero-stress 1/2<111> screw dislocation Peierls barrier and its corresponding kink formation energies.

Notes: This is for the ferromagnetic MP-CS3-33 model described in the reference.

LAMMPS pair_style eam/alloy (2011--Chiesa-S--Fe-33--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Sergei Starikov (Ruhr-Universität Bochum, Germany) on 5 May 2019 and posted with permission from him, Dr. Dudarev and Dr. Derlet.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: L. Malerba, M.C. Marinica, N. Anento, C. Björkas, H. Nguyen, C. Domain, F. Djurabekova, P. Olsson, K. Nordlund, A. Serra, D. Terentyev, F. Willaime, and C.S. Becquart (2010), "Comparison of empirical interatomic potentials for iron applied to radiation damage studies", Journal of Nuclear Materials, 406(1), 19-38. DOI: 10.1016/j.jnucmat.2010.05.017.
Abstract: The performance of four recent semi-empirical interatomic potentials for iron, developed or used within the FP6 Perfect Project, is evaluated by comparing them between themselves and with available experimental or, more often, density functional theory data. The quantities chosen for the comparison are of specific interest for radiation damage studies, i.e. they concern mainly properties of point-defects and their clusters, as well as dislocations. For completeness, an earlier, widely used (also within the Project) iron potential is included in the comparison exercise as well. This exercise allows conclusions to be drawn about the reliability of the available potentials, while providing a snapshot of the state-of-the-art concerning fundamental properties of iron, thereby being also useful as a kind of handbook and as a framework for the validation of future semi-empirical interatomic potentials for iron. It is found that Mendelev-type potentials are currently the best choice in order to "extend density functional theory" to larger scales and this justifies their widespread use, also for the development of iron alloy potentials. However, a fully reliable description of self-interstitial atom clusters and dislocations with interatomic potentials remains largely an elusive objective, that calls for further effort within the concerned scientific community.
Citation: M.-C. Marinica, F. Willaime, and J.-P. Crocombette (2012), "Irradiation-Induced Formation of Nanocrystallites with C15 Laves Phase Structure in bcc Iron", Physical Review Letters, 108(2), 025501. DOI: 10.1103/physrevlett.108.025501.
Abstract: A three-dimensional periodic structure is proposed for self-interstitial clusters in body-centered-cubic metals, as opposed to the conventional two-dimensional loop morphology. The underlying crystal structure corresponds to the C15 Laves phase. Using density functional theory and interatomic potential calculations, we demonstrate that in α-iron these C15 aggregates are highly stable and immobile and that they exhibit large antiferromagnetic moments. They form directly in displacement cascades, and they can grow by capturing self-interstitials. They thus constitute an important new element to account for when predicting the microstructural evolution of iron base materials under irradiation.

Notes: Dr. Marinica noted that this iron potential was developed by M.-C. Marinca in 2007. The potential uses EAM formalism and was fitted on a database point defect oriented. The performance of the potential is tested in the above 2010 reference. Someone using this potential should cite the above two papers.

LAMMPS pair_style eam/fs (2010--Malerba-L--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by M.-C. Marinica (CEA, France) on 10 January 2017 and posted with his permission.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2010--Malerba-L--Fe--LAMMPS--ipr1.
Link(s):
Citation: P.A.T. Olsson (2009), "Semi-empirical atomistic study of point defect properties in BCC transition metals", Computational Materials Science, 47(1), 135-145. DOI: 10.1016/j.commatsci.2009.06.025.
Abstract: We have constructed a set of embedded atom method (EAM) potentials for Fe, Ta, W and V and used them in order to study point defect properties. The parametrizations of the potentials ensure that the third order elastic constants are continuous and they have been fitted to the cohesive energies, the lattice constants, the unrelaxed vacancy formation energies and the second order elastic constants. Formation energies for different self-interstitials reveal that the <1 1 0> split dumbbell is the most stable configuration for Fe while for Ta, W and V we find that the <1 1 1> split dumbbell is preferred. Self-interstitial migration energies are simulated using the nudged elastic band method and for Fe and W the migration energies are found to be in good agreement with experimental and ab initio data. Migration energies for Ta and V self-interstitials are found to be quite low. The calculated formation, activation and migration energies for monovacancies are in good agreement with experimental data. Formation energies for divacancies reveal that the second nearest neighbor divacancy is more energetically favorable than nearest neighbor divacancies and the migration energies indicate that nearest neighbor migration paths are more likely to occur than second nearest neighbor migration jumps. For Fe, we have also studied the influence of the pair potential behavior between the second and third nearest neighbor on the stability of the <1 1 0> split dumbbell, which revealed that the higher the energy level of the pair potential is in that region, the more stable the <1 1 0> split dumbbell becomes.

EAM tabulated functions (2009--Olsson-P-A-T--Fe--table--ipr1)
Notes: These files were provided by Pär Olsson (Malmoe University, Sweden) on 11 November 2018 and posted with his permission.
File(s):
F(ρ): F_fe.plt
ρ(r): rho_fe.plt
φ(r): phi_fe.plt

LAMMPS pair_style eam/alloy (2009--Olsson-P-A-T--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Pär Olsson (Malmoe University, Sweden) on 11 November 2018 and posted with his permission.
File(s):
Citation: J.R. Morris, R.S. Aga, V. Levashov, and T. Egami (2008), "Many-body effects in bcc metals: An embedded atom model extension of the modified Johnson pair potential for iron", Physical Review B, 77(17), 174201. DOI: 10.1103/physrevb.77.174201.
Abstract: In this work, we generalize a many-body extension of pairwise interatomic potentials originally proposed by Baskes [Phys. Rev. Lett. 83, 2592 (1991)], in particular, showing how a pair potential interacting with multiple near neighbor shells may be extended to an embedded atom form without changing the cohesive energy or lattice constant. This is important for parametric studies of interatomic potentials, particularly how elastic constants affect other properties. Specifically, we apply this to the modified Johnson potential, a pair potential for Fe that has been used extensively for understanding liquid and amorphous metals.

See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: M. Müller, P. Erhart, and K. Albe (2007), "Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials", Journal of Physics: Condensed Matter, 19(32), 326220. DOI: 10.1088/0953-8984/19/32/326220.
Abstract: A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic (bcc) and face-centred cubic (fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from α-iron to γ-iron and δ-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.

Citation: H. Chamati, N.I. Papanicolaou, Y. Mishin, and D.A. Papaconstantopoulos (2006), "Embedded-atom potential for Fe and its application to self-diffusion on Fe(100)", Surface Science, 600(9), 1793-1803. DOI: 10.1016/j.susc.2006.02.010.
Abstract: We have constructed an embedded-atom potential for Fe by fitting to both experimental and first-principles results. The potential reproduces with satisfactory accuracy the lattice properties, surface energies and point defect energies for both BCC and the high temperature FCC phases of the metal. The potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean-square displacements and surface relaxations of the element. In addition, we have studied self-diffusion of single adatoms on the BCC-Fe(1 0 0) surface at several temperatures. The migration energies and pre-exponential factors for three main diffusion mechanisms were determined and compared with available experimental data. We have found that the diagonal exchange diffusion process is energetically favored over the direct hopping mechanism and that its migration energy is close to the experimental value. Furthermore, the diffusion coefficient associated with the diagonal exchange diffusion process is about an order of magnitude higher than those of the hopping and the non-diagonal exchange mechanisms.

EAM tabulated functions (2006--Chamati-H--Fe--table--ipr1)
Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 10 Dec. 2009.
File(s):
F(ρ): F_fe.plt
ρ(r): ffe.plt
φ(r): pfe.plt

LAMMPS pair_style eam/alloy (2006--Chamati-H--Fe--LAMMPS--ipr1)
See Computed Properties
Notes: Professor Mishin provided a LAMMPS-compatible version of the potential, which was posted on 23 Aug. 2017.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2006--Chamati-H--Fe--LAMMPS--ipr1.
Link(s):
Citation: S.L. Dudarev, and P.M. Derlet (2005), "A 'magnetic' interatomic potential for molecular dynamics simulations", Journal of Physics: Condensed Matter, 17(44), 7097-7118. DOI: 10.1088/0953-8984/17/44/003.
Abstract: We develop a semi-empirical many-body interatomic potential suitable for large scale molecular dynamics simulations of magnetic α-iron. The functional form of the embedding part of the potential is derived using a combination of the Stoner and the Ginzburg–Landau models. We show that it is the symmetry broken solutions of the Ginzburg–Landau model describing spontaneous magnetization of atoms that provide the link between magnetism and interatomic forces. We discuss a range of potential applications of the new method.

MoldyPSI (2005--Dudarev-S-L--Fe--MoldyPSI--ipr1)
Notes: These files were provided by Peter Derlet (Paul Scherrer Institute) and posted with his permission on 2 July 2010. Usage information can be found in the FAQ.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
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--Fe--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--Fe--LAMMPS--ipr1)
See Computed Properties
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--Fe--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--Fe--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--Fe--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--Fe--LAMMPS--ipr2.
Link(s):
Citation: M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, and M. Asta (2003), "Development of new interatomic potentials appropriate for crystalline and liquid iron", Philosophical Magazine, 83(35), 3977-3994. DOI: 10.1080/14786430310001613264.
Abstract: Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of atomic interactions at small separations than is provided using standard approaches, such as fitting to the universal binding energy relation. The new potentials (provided herein) are, on average, in better agreement with the experimental or first-principles lattice parameter, elastic constants, point-defect energies, bcc–fcc transformation energy, liquid density, liquid structure factor, melting temperature and other properties than other existing EAM iron potentials.

Notes: This listing is for the reference's Fe #2 interaction parameters.

See Computed Properties
Notes: This file was provided by Mikhail Mendelev on Jun 10, 2007. Except for comments, this file is identical to "Fe_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. Update 19 July 2021: The contact email in the file's header has been changed.
File(s): superseded


See Computed Properties
Notes: Update 09 Mar 2009: The file for Fe #2 (Feb 22, 2009) was sent as a replacement for the Jun 10, 2007 file above. It better treats radial distances smaller than 0.5 A for use in radiation damage simulations. Update 22 Dec 2010: The file Fe_2.eam was removed because it was found to have an energy of 11.31356 eV/atom for bcc with a=2.855324 A. For archival purposes, the file can be found here. Thanks to Jianyang Wu for bringing this to our attention and Mikhail Mendelev for his help in sorting it out. Update 19 July 2021: The contact email in the file's header has been changed.
File(s): retracted


See Computed Properties
Notes: This file supports radial distances smaller than 0.5 A and gives the proper values of -4.1224351 eV/atom for a = 2.855324 A (LAMMPS 4Aug10). Thanks to Jianyang Wu for bringing this to our attention and Mikhail Mendelev for his help in sorting it out. 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.
Link(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Mendelev-M-I--Fe-2--LAMMPS--ipr1.
Link(s): superseded


See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2003--Mendelev-M-I--Fe-2--LAMMPS--ipr3.
Link(s):
Citation: M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, and M. Asta (2003), "Development of new interatomic potentials appropriate for crystalline and liquid iron", Philosophical Magazine, 83(35), 3977-3994. DOI: 10.1080/14786430310001613264.
Abstract: Two procedures were developed to fit interatomic potentials of the embedded-atom method (EAM) form and applied to determine a potential which describes crystalline and liquid iron. While both procedures use perfect crystal and crystal defect data, the first procedure also employs the first-principles forces in a model liquid and the second procedure uses experimental liquid structure factor data. These additional types of information were incorporated to ensure more reasonable descriptions of atomic interactions at small separations than is provided using standard approaches, such as fitting to the universal binding energy relation. The new potentials (provided herein) are, on average, in better agreement with the experimental or first-principles lattice parameter, elastic constants, point-defect energies, bcc–fcc transformation energy, liquid density, liquid structure factor, melting temperature and other properties than other existing EAM iron potentials.

Notes: This listing is for the reference's Fe #5 interaction parameters.

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Notes: This file was provided by Mikhail Mendelev on Jun 10, 2007. 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 2003--Mendelev-M-I--Fe-5--LAMMPS--ipr1.
Link(s):
Citation: B.-J. Lee, M.I. Baskes, H. Kim, and Y.K. Cho (2001), "Second nearest-neighbor modified embedded atom method potentials for bcc transition metals", Physical Review B, 64(18), 184102. DOI: 10.1103/physrevb.64.184102.
Abstract: The second nearest-neighbor modified embedded atom method (MEAM) [Phys. Rev. B 62, 8564 (2000)], developed in order to solve problems of the original first nearest-neighbor MEAM on bcc metals, has now been applied to all bcc transition metals, Fe, Cr, Mo, W, V, Nb, and Ta. The potential parameters could be determined empirically by fitting to (∂B/∂P), elastic constants, structural energy differences among bcc, fcc and hcp structures, vacancy-formation energy, and surface energy. Various physical properties of individual elements, including elastic constants, structural properties, point-defect properties, surface properties, and thermal properties were calculated and compared with experiments or high level calculations so that the reliability of the present empirical atomic-potential formalism can be evaluated. It is shown that the present potentials reasonably reproduce nonfitted properties of the bcc transition metals, as well as the fitted properties. The effect of the size of radial cutoff distance on the calculation and the compatibility with the original first nearest-neighbor MEAM that has been successful for fcc, hcp, and other structures are also discussed.

LAMMPS pair_style meam (2001--Lee-B-J--Fe--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):
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Notes: Listing found at https://openkim.org.
Link(s):
Citation: R. Meyer, and P. Entel (1998), "Martensite-austenite transition and phonon dispersion curves of Fe1-xNix studied by molecular-dynamics simulations", Physical Review B, 57(9), 5140-5147. DOI: 10.1103/physrevb.57.5140.
Abstract: We have done molecular-dynamics simulations of Fe1−xNix employing a semiempirical model. We present a phase diagram of the martensite-austenite transition temperatures as a function of the Ni concentration which is in good agreement with experimental observations. In addition to this we have calculated the phonon dispersion curves of Fe and Ni from the model. Results show that the vibrational properties of the metals are well reproduced by the embedded-atom-method potentials. Finally, we have derived the phonon dispersion relations of bcc Fe80Ni20. We find rather low energies of the [110]−TA1 phonons with a strong temperature dependence which we attribute to instabilities of Ni in the bcc phase. We do not find any indications of a soft mode at the martensite-austenite transition in Fe1−xNix.

LAMMPS pair_style eam (1998--Meyer-R--Fe--LAMMPS--ipr1)
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Notes: This file was provided by Rodrigo Freitas (Stanford) on Jan 10, 2020. It was used for the publication R. Freitas, M. Asta and M. de Koning (2016) Computational Materials Science, 112, 333-341. DOI: 10.1016/j.commatsci.2015.10.050. Update March 13, 2020: The listed LAMMPS pair style corrected from eam/alloy to eam. Update Dec 11, 2020: Lucas Hale verified that the potential's tables are consistent with the parameters in the paper, however, the elastic constants differ by roughly 10% from the published values. The id for the implementation has been updated from 1998--Meyer-R--Fe--ipr-1 to 1998--Meyer-R--Fe--LAMMPS--ipr-1 for consistency.
File(s):
Citation: G.J. Ackland, D.J. Bacon, A.F. Calder, and T. Harry (1997), "Computer simulation of point defect properties in dilute Fe-Cu alloy using a many-body interatomic potential", Philosophical Magazine A, 75(3), 713-732. DOI: 10.1080/01418619708207198.
Abstract: The behaviour of copper atoms in dilute solution in α-iron is important for the microstructural changes that occur in ferritic pressure vessel steels under fastneutron irradiation. To investigate the properties of atomic defects that control this behaviour, a set of many-body interatomic potentials has been developed for the Fe—Cu system. The procedures employed, including modifications to ensure suitability for simulating atomic collisions at high energy, are described. The effect of copper on the lattice parameter of iron in the new model is in good agreement with experiment. The phonon properties of the pure crystals and, in particular, the influence of the instability of the metastable, bcc phase of copper that precipitates during irradiation are discussed. The properties of point defects have been investigated. It is found that the vacancy has lower formation and migration energy in bcc copper than in α-iron, and the self-interstitial atom has very low formation energy in this phase of copper. The threshold displacement energy in iron has been computed as a function of recoil orientation for both iron-and copper-atom recoils. The differences between the energy for the two species are small.

Moldy FS (1997--Ackland-G-J--Fe--MOLDY--ipr1)
Notes: The parameters in Fe.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 (1997--Ackland-G-J--Fe--LAMMPS--ipr1)
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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 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):
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Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 1997--Ackland-G-J--Fe--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.

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Notes: Listing found at https://openkim.org. This KIM potential is the "low cutoff" variation.
Link(s):
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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: D. Farkas, and A. Caro (2020), "Model interatomic potentials for Fe–Ni–Cr–Co–Al high-entropy alloys", Journal of Materials Research, 35, 3031-3040. 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.

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Notes: This file was sent by Diana Farkas (Virginia Tech) on 27 Oct. 2020 and posted with her permission.
File(s):
 
Citation: B. Jelinek, S. Groh, M.F. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes (2012), "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys", Physical Review B, 85(24), 245102. DOI: 10.1103/physrevb.85.245102.
Abstract: A set of modified embedded-atom method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM parameters of single elements have been improved for better agreement to the generalized stacking fault energy (GSFE) curves when compared with ab initio generated GSFE curves. The MEAM parameters for element pairs were constructed based on the structural and elastic properties of element pairs in the NaCl reference structure garnered from ab initio calculations, with adjustment to reproduce the ab initio heat of formation of the most stable binary compounds. The new MEAM potentials were validated by comparing the formation energies of defects, equilibrium volumes, elastic moduli, and heat of formation for several binary compounds with ab initio simulations and experiments. Single elements in their ground-state crystal structure were subjected to heating to test the potentials at elevated temperatures. An Al potential was modified to avoid formation of an unphysical solid structure at high temperatures. The thermal expansion coefficient of a compound with the composition of AA 6061 alloy was evaluated and compared with experimental values. MEAM potential tests performed in this work, utilizing the universal atomistic simulation environment (ASE), are distributed to facilitate reproducibility of the results.

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Notes: This file was sent by Bohumir Jelinek (Mississippi State University) and posted on 3 July 2012. He noted, "This is a MEAM potential for Al, Si, Mg, Cu, Fe alloys. It works with LAMMPS, version 19 Jul 2011 or later, when compiled with MEAM support. Most of the MEAM potential results presented in the accompanying paper can be reproduced with Atomistic Simulation Environment (ASE) and testing routines are provided in ase-atomistic-potential-tests-rev60.tar.gz"
File(s):
 
Citation: A. Mahata, T. Mukhopadhyay, and M. Asle 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.

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Notes: These files were provided by Mohsen Asle Zaeem on Oct 8, 2021 and posted with his permission.
File(s):
Citation: E. Lee, and B.-J. Lee (2010), "Modified embedded-atom method interatomic potential for the Fe–Al system", Journal of Physics: Condensed Matter, 22(17), 175702. DOI: 10.1088/0953-8984/22/17/175702.
Abstract: An interatomic potential for the Fe–Al binary system has been developed based on the modified embedded-atom method (MEAM) potential formalism. The potential can describe various fundamental physical properties of Fe–Al binary alloys—structural, elastic and thermodynamic properties, defect formation behavior and interactions between defects—in reasonable agreement with experimental data or higher-level calculations. The applicability of the potential to atomistic investigations of various defect formation behaviors and their effects on the mechanical properties of high aluminum steels as well as Fe–Al binary alloys is demonstrated.

LAMMPS pair_style meam (2010--Lee-E--Fe-Al--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: M.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han (2005), "Effect of Fe Segregation on the Migration of a Non-Symmetric Σ5 Tilt Grain Boundary in Al", Journal of Materials Research, 20(1), 208-218. DOI: 10.1557/jmr.2005.0024.
Abstract: We present an analysis, based upon atomistic simulation data, of the effect of Fe impurities on grain boundary migration in Al. The first step is the development of a new interatomic potential for Fe in Al. This potential provides an accurate description of Al–Fe liquid diffraction data and the bulk diffusivity of Fe in Al. We use this potential to determine the physical parameters in the Cahn–Lücke–Stüwe (CLS) model for the effect of impurities on grain boundary mobility. These include the heat of segregation of Fe to grain boundaries in Al and the diffusivity of Fe in Al. Using the simulation-parameterized CLS model, we predict the grain boundary mobility in Al in the presence of Fe as a function of temperature and Fe concentration. The order of magnitude and the trends in the mobility from the simulations are in agreement with existing experimental results.

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Notes: This file was provided by Mikhail Mendelev. Except for the comment lines, this file is identical to "AlFe_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. 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 2005--Mendelev-M-I--Al-Fe--LAMMPS--ipr1.
Link(s):
 
Citation: L.S.I. Liyanage, S.-G. Kim, J. Houze, S. Kim, M.A. Tschopp, M.I. Baskes, and M.F. Horstemeyer (2014), "Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method", Physical Review B, 89(9), 094102. DOI: 10.1103/physrevb.89.094102.
Abstract: Structural, elastic, and thermal properties of cementite (Fe3C) were studied using a modified embedded atom method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single-element potentials were used to develop a Fe-C alloy MEAM potential, using a statistics-based optimization scheme to reproduce structural and elastic properties of cementite, the interstitial energies of C in bcc Fe, and heat of formation of Fe-C alloys in L12 and B1 structures. The stability of cementite was investigated by molecular dynamics simulations at high temperatures. The nine single-crystal elastic constants for cementite were obtained by computing total energies for strained cells. Polycrystalline elastic moduli for cementite were calculated from the single-crystal elastic constants of cementite. The formation energies of (001), (010), and (100) surfaces of cementite were also calculated. The melting temperature and the variation of specific heat and volume with respect to temperature were investigated by performing a two-phase (solid/liquid) molecular dynamics simulation of cementite. The predictions of the potential are in good agreement with first-principles calculations and experiments.

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Notes: These files were contributed by Laalitha Liyanage (Central Michigan Univ., Univ. of North Texas) on 14 Apr. 2014.
File(s):
Citation: K.O.E. Henriksson, C. Björkas, and K. Nordlund (2013), "Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system", Journal of Physics: Condensed Matter, 25(44), 445401. DOI: 10.1088/0953-8984/25/44/445401.
Abstract: Stainless steels found in real-world applications usually have some C content in the base Fe–Cr alloy, resulting in hard and dislocation-pinning carbides—Fe3C (cementite) and Cr23C6—being present in the finished steel product. The higher complexity of the steel microstructure has implications, for example, for the elastic properties and the evolution of defects such as Frenkel pairs and dislocations. This makes it necessary to re-evaluate the effects of basic radiation phenomena and not simply to rely on results obtained from purely metallic Fe–Cr alloys. In this report, an analytical interatomic potential parameterization in the Abell–Brenner–Tersoff form for the entire Fe–Cr–C system is presented to enable such calculations. The potential reproduces, for example, the lattice parameter(s), formation energies and elastic properties of the principal Fe and Cr carbides (Fe3C, Fe5C2, Fe7C3, Cr3C2, Cr7C3, Cr23C6), the Fe–Cr mixing energy curve, formation energies of simple C point defects in Fe and Cr, and the martensite lattice anisotropy, with fair to excellent agreement with empirical results. Tests of the predictive power of the potential show, for example, that Fe–Cr nanowires and bulk samples become elastically stiffer with increasing Cr and C concentrations. High-concentration nanowires also fracture at shorter relative elongations than wires made of pure Fe. Also, tests with Fe3C inclusions show that these act as obstacles for edge dislocations moving through otherwise pure Fe.

Notes: Note that this entry only represents the Fe-C subset of interatomic potentials developed and used in this reference.

LAMMPS pair_style tersoff/zbl (2013--Henriksson-K-O-E--Fe-C--LAMMPS--ipr1)
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Notes: The Tersoff/ZBL file was contributed by Astrid Gubbels-Elzas and Peter Klaver (Delft University of Technology, Netherlands) and posted with their approval and that of Krister Henriksson (Univ. of Helsinki, Finland) on 9 Jul. 2014. Note that this file only represents the Fe-C subset of interatomic potentials developed and used in this reference.
File(s):
EAM tabulated functions (2013--Henriksson-K-O-E--Fe-C--table--ipr1)
Notes: The following files were contributed by Dr. Henriksson and modified by C. Becker to include the reference and format in the header information. They represent the potential in Equation 7 of the reference, and the columns are r, VZBL, and d/dr (VZBL). They were approved by Dr. Henriksson for posting on 25 Jul. 2014.
File(s):
Citation: D.J. Hepburn, and G.J. Ackland (2008), "Metallic-covalent interatomic potential for carbon in iron", Physical Review B, 78(16), 165115. DOI: 10.1103/physrevb.78.165115.
Abstract: Existing interatomic potentials for the iron-carbon system suffer from qualitative flaws in describing even the simplest of defects. In contrast to more accurate first-principles calculations, all previous potentials show strong bonding of carbon to overcoordinated defects (e.g., self-interstitials, dislocation cores) and a failure to accurately reproduce the energetics of carbon-vacancy complexes. Thus any results from their application in molecular dynamics to more complex environments are unreliable. The problem arises from a fundamental error in potential design—the failure to describe short-ranged covalent bonding of the carbon p electrons. We describe a resolution to the problem and present an empirical potential based on insights from density-functional theory, showing covalent-type bonding for carbon. The potential correctly describes the interaction of carbon and iron across a wide range of defect environments. It has the embedded atom method form and hence appropriate for billion atom molecular-dynamics simulations.

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Notes: This file was implemented in the LAMMPS-compatible EAM/FS format by Sebastien Garruchet and posted with the permission of G.J. Ackland on 13 May 2009.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org. This KIM potential is based on the files from 2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1.
Link(s):
Citation: B.-J. Lee (2006), "A modified embedded-atom method interatomic potential for the Fe–C system", Acta Materialia, 54(3), 701-711. DOI: 10.1016/j.actamat.2005.09.034.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe–C binary system has been developed using previous MEAM potentials of Fe and C. The potential parameters were determined by fitting to experimental information on the dilute heat of solution of carbon, the vacancy–carbon binding energy and its configuration, the location of interstitial carbon atoms and the migration energy of carbon atoms in body-centered cubic (bcc) Fe, and to a first-principles calculation result for the cohesive energy of a hypothetical NaCl-type FeC. The potential reproduces the known physical properties of carbon as an interstitial solute element in bcc Fe and face-centered cubic Fe very well. The applicability of this potential to atomistic approaches for investigating interactions between carbon interstitial solute atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of carbon on various deformation and mechanical behaviors of iron is demonstrated.

LAMMPS pair_style meam (2006--Lee-B-J--Fe-C--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: I. Aslam, M.I. Baskes, D.E. Dickel, S. Adibi, B. Li, H. Rhee, M. Asle Zaeem, and M.F. Horstemeyer (2019), "Thermodynamic and kinetic behavior of low-alloy steels: An atomic level study using an Fe-Mn-Si-C modified embedded atom method (MEAM) potential", Materialia, 8, 100473. DOI: 10.1016/j.mtla.2019.100473.
Abstract: A quaternary element Modified Embedded Atom Method (MEAM) potential comprising Fe, Mn, Si, and C is developed by employing a hierarchical multiscale modeling paradigm to simulate low-alloy steels. Experimental information alongside first-principles calculations based on Density Functional Theory served as calibration data to upscale and develop the MEAM potential. For calibrating the single element potentials, the cohesive energy, lattice parameters, elastic constants, and vacancy and interstitial formation energies are used as target data. The heat of formation and elastic constants of binary compounds along with substitutional and interstitial formation energies serve as binary potential calibration data, while substitutional and interstitial pair binding energies aid in developing the ternary potential. Molecular dynamics simulations employing the developed potentials predict the thermal expansion coefficient, heat capacity, self-diffusion coefficients, and stacking fault energy for steel alloys comparable to those reported in the literature.

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Notes: This file was provided by Imran Aslam (Mississippi State) on Feb 28, 2020 and posted with his permission.
File(s):
 
Citation: H.-K. Kim, W.-S. Jung, and B.-J. Lee (2010), "Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems", Journal of Materials Research, 25(7), 1288-1297. DOI: 10.1557/jmr.2010.0182.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed.

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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: H.-K. Kim, W.-S. Jung, and B.-J. Lee (2009), "Modified embedded-atom method interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems", Acta Materialia, 57(11), 3140-3147. DOI: 10.1016/j.actamat.2009.03.019.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for the Fe-Ti-C and Fe-Ti-N ternary systems have been developed based on the previously developed MEAM potentials for sub-unary and binary systems. An attempt was made to find a way to determine ternary potential parameters using the corresponding binary parameters. The calculated coherent interface properties, interfacial energy, work of separation and misfit strain energy between body-centered cubic Fe and NaCl-type TiC or TiN were reasonable when compared with relevant first-principles calculations under the same condition. The applicability of the present potentials for atomistic simulations to investigate nucleation kinetics of TiC or TiN precipitates and their effects on mechanical properties in steels is also demonstrated.

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Notes: This file was submitted by Sebastián ECHEVERRI RESTREPO (SKF Engineering & Research Centre) on 31 August 2015 and approved for distribution by Byeong-Joo Lee (POSTECH). This version is compatible with LAMMPS. Implementation information can be found in FeTiC_Implementation.pdf.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(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.

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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.

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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


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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: R. Gröger, V. Vitek, and A. Dlouhý (2020), "Effective pair potential for random fcc CoCrFeMnNi alloys", Modelling and Simulation in Materials Science and Engineering, 28(7), 075006. DOI: 10.1088/1361-651x/ab7f8b.
Abstract: The single-phase equiatomic CoCrFeMnNi alloy is a random solid solution of five elements on the face-centered cubic lattice, whose pure constituents crystallize in very different structures and exhibit diverse magnetic properties. Due to the randomness of the alloy, 80% of nearest neighbor bonds are between unlike elements and thus the details of bonding in pure structures are less important. The elastic moduli of this alloy give rise to small Cauchy pressure C12 − C44, which suggests that the dominant part of bonding may be described by a simple pair potential. We test this hypothesis by developing a long-range Lennard-Jones potential in which the equilibrium crystal structures of pure constituents are taken as reference. The standard mixing rules for regular solutions are then adopted to obtain parameters for bonds between unlike elements in the quinary system. The transferability of this potential to quaternary CoCrFeNi, ternary CoCrNi, and binary FeNi alloys is investigated and the predictions compared with experiments and density functional theory calculations. By sampling over a large number of random configurations, we investigate the effect of compositional randomness on misfit volumes, energies of point defects and stacking faults, and the dislocation friction stresses experienced by moving edge and screw dislocations.

Notes: R. Gröger notes that "This is the Mie n-2n potential, where n=6 was found to give the best results - it is the same as the Lennard-Jones 6-12 potential. These potential files contain parameterizations of the Co-Cr-Fe-Mn-Ni system intended for studies of compositionally complex alloys with spatially random distributions of individual elements. Although it was developed primarily for studies of the quinary fcc CoCrFeMnNi system, the paper above demonstrates that it can be used equally well for quaternaries and ternaries. We emphasize that the model ceases to be applicable for binary and unary systems, where most or all first neighbor bonds are between the same elements."

See Computed Properties
Notes: These files were provided by Roman Gröger on Oct 23, 2021 and posted with his permission. The file mie.mod shows how to include these potentials in LAMMPS simulations via "include mie.mod".
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: 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: S.M. Eich, D. Beinke, and G. Schmitz (2015), "Embedded-atom potential for an accurate thermodynamic description of the iron-chromium system", Computational Materials Science, 104, 185-192. DOI: 10.1016/j.commatsci.2015.03.047.
Abstract: A new potential for the iron–chromium (Fe–Cr) alloy system was optimized for the embedded-atom method (EAM) within the two-band model (TBM) extension. In contrast to previous works, free model parameters are predominantly adapted to available experimental high-temperature data of the mixing enthalpy. As a major improvement, the metastable α/α' miscibility gap is accurately described in agreement with experimental data and a recent CALPHAD parametrization. The potential was also fitted to obtain an enriched solubility for chromium atoms in an iron matrix at 0 K, as it is predicted by several ab initio calculations. Furthermore, it was benchmarked against phonon excess entropies at 300 K and 1600 K demonstrating good agreement with respective results of inelastic neutron scattering.

EAM tabulated functions (2015--Eich-S-M--Fe-Cr--table--ipr1)
Notes: These files were sent by S.M. Eich (University of Stuttgart) on 20 Aug. 2015 and posted with his permission. Dr. Eich noted, "That the provided tables are directly obtained by the fitting process for the Fe-Cr interaction without subsequent transformation into the effective pair format. This was done in the publication for comparison, but the additional rescaling of the electron density for pure components wouldn't describe the energetics of alloys correctly unless the rescaling has been performed before starting the fitting routine (which then would affect the fitting process)." Dr. Eich noted that the distance units are Angstroms and the energy units are eV.
File(s): superseded


EAM tabulated functions (2015--Eich-S-M--Fe-Cr--table--ipr2)
Notes: These files were provided by Sebastian Eich (Universität Stuttgart) on March 9, 2021 and posted with his permission. The new tables contain more grid points and includes values below 0.5 Angstroms.
File(s):
LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2015--Eich-S-M--Fe-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Sebastian Eich (Universität Stuttgart) on March 9, 2021 and posted with his permission.
File(s):
Citation: G. Bonny, R.C. Pasianot, D. Terentyev, and L. Malerba (2011), "Iron chromium potential to model high-chromium ferritic alloys", Philosophical Magazine, 91(12), 1724-1746. DOI: 10.1080/14786435.2010.545780.
Abstract: We present an Fe–Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe–Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.

EAM tabulated functions (2011--Bonny-G--Fe-Cr--table--ipr1)
Notes: These files were sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission.
File(s):
Fe F(ρ): Fd_Fe.spt
Cr F(ρ): Fd_Cr.spt
Fe ρd(r): rhoFe.spt
Cr ρd(r): rhoCr.spt
Fe-Cr ρs(r): rhoFeCr.spt
Fe-Fe φ(r): pFeFe.spt
Cr-Cr φ(r): pCrCr.spt
Fe-Cr φ(r): pFeCr.spt
Documentation: README.txt

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2011--Bonny-G--Fe-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: These files were sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission. Giovanni Bonny also included Caution.pdf file, which explains why a large number of grid points for the s-embedding function are necessary. Giovanni Bonny noted that this warning is in fact valid for all known two-band model (2BM) potentials. Giovanni Bonny thanks Junlei Zhao (Department of Physics, University of Helsinki, Finland) for help in preparation of the LAMMPS files. Update March 15, 2020: This version was identified to not be compatible with LAMMPS versions after 7 Aug 2019 due to more rigorous format checks.
File(s): superseded


LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2011--Bonny-G--Fe-Cr--LAMMPS--ipr2)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on March 15, 2020. Missing pair function tables of all zeros were added to the FeCr_s.eam.fs file to make the files compatible with LAMMPS versions after 7 Aug 2019. 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


LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2011--Bonny-G--Fe-Cr--LAMMPS--ipr3)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on May 26, 2021. To make the files compatible with LAMMPS versions after 29 Oct 2020, the Infinity and NaN values associated with the Cr elemental tables at r=0 are replaced with 1e+8 and 0.0 values, respectively.
File(s):
Documentation READ_ME.txt
Documentation Caution.pdf
d_band FeCr_d.eam.alloy
s_band FeCr_s.eam.fs

Citation: A. Stukowski, B. Sadigh, P. Erhart, and A. Caro (2009), "Efficient implementation of the concentration-dependent embedded atom method for molecular-dynamics and Monte-Carlo simulations", Modelling and Simulation in Materials Science and Engineering, 17(7), 075005. DOI: 10.1088/0965-0393/17/7/075005.
Abstract: The concentration-dependent embedded atom method (CD-EAM) is a powerful model for atomistic simulation of concentrated alloys with arbitrarily complex mixing enthalpy curves. In this paper, we show that in spite of explicit three-body forces, this model can be implemented quite simply with a computational efficiency comparable to the standard EAM for molecular-dynamics (MD) simulations. Ready-to-use subroutines for the parallel MD code LAMMPS can be provided by the authors upon request. We further propose an improved version of this potential that allows for very efficient calculations of single-particle displacement/transmutation energies, while retaining the complexity implicit in the three-body interactions. This enables large-scale Monte-Carlo simulations of alloys with the interatomic interactions described by the CD-EAM model.

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution. It is listed as being contributed by Alexander Stukowski (Technische Universität Darmstadt)
File(s):
Citation: B.-J. Lee, J.-H. Shim, and H.M. Park (2001), "A semi-empirical atomic potential for the Fe-Cr binary system", Calphad, 25(4), 527-534. DOI: 10.1016/s0364-5916(02)00005-6.
Abstract: A semi-empirical atomic potential, the second nearest-neighbor MEAM, has been applied to obtain an atomic potential for the Fe-Cr system, based on the previously developed potentials for pure Fe and Cr. The procedure for the determination of potential parameter values and the performance of the assessed alloy potential were also presented. It was shown that the potential describes the basic thermodynamic property and alloy behavior in the bcc solid solution successfully, as well as many physical properties of pure Fe and Cr. The limit in the applicability of the present potential is also discussed.

See Computed Properties
Notes: The meam files were generated using the kissmd_to_lammps.xslt found at http://cmse.postech.ac.kr/home_2nnmeam.
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: S. Starikov, D. Smirnova, T. Pradhan, I. Gordeev, R. Drautz, and M. Mrovec (2022), "Angular-dependent interatomic potential for large-scale atomistic simulation of the Fe-Cr-H ternary system", Physical Review Materials, 6(4), 043604. DOI: 10.1103/physrevmaterials.6.043604.
Abstract: The recently developed angular-dependent potential for pure iron was advanced to the interatomic potential of the Fe-Cr-H ternary system. The new potential allows to simulate Fe-Cr alloys for a wide range of compositions and different concentrations of hydrogen. The angular-dependent format of the model and the development procedure based on the machine learning approach allow to achieve a favorable balance between the computation cost and the reliability of the created parametrization. As part of potential validation, we performed a large number of tests of both the binary metallic alloys and hydrogen interactions. The applicability of the potential is demonstrated by large-scale simulations of hydrogen diffusion in the vicinity of crystal defects.

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Notes: This file was provided by Sergei Starikov on April 26, 2022 and posted with his permission.
File(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: G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev (2013), "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy", Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401.
Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

Notes: Dr. Bonny noted that the FeCr part is identical to the bcc FeCr potential by himself and posted to the NIST Repository. He further noted that since the FeCr potential is in the 2BM formalism, the ternary is in the same format.

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr1)
See Computed Properties
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that the potentials were not stiffened and cannot be used in their present form for collision cascades. Update March 15, 2020: This version was identified to not be compatible with LAMMPS versions after 7 Aug 2019 due to more rigorous format checks.
File(s): superseded


EAM tabulated functions (2013--Bonny-G--Fe-Cr-W--table--ipr1)
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission.
File(s):
Cr Fd(ρ): Fd_Cr.spt
Fe Fd(ρ): Fd_Fe.spt
W Fd(ρ): Fd_W.spt
Cr Fs(ρ): Fs_Cr.spt
Fe Fs(ρ): Fs_Fe.spt
Cr ρ(r): rhoCr.spt
Fe ρ(r): rhoFe.spt
Fe-Cr ρ(r): rhoFeCr.spt
W ρ(r): rhoW.spt
Cr φ(r): pCrCr.spt
Fe φ(r): pFeFe.spt
W φ(r): pWW.spt
Cr-W φ(r): pCrW.spt
Fe-Cr φ(r): pFeCr.spt
Fe-W φ(r): pFeW.spt

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr2)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on March 15, 2020. Missing pair function tables of all zeros were added to the FeCr_s.eam.fs file to make the files compatible with LAMMPS versions after 7 Aug 2019. 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


LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2013--Bonny-G--Fe-Cr-W--LAMMPS--ipr3)
See Computed Properties
Notes: This is a modification to the above version posted by Lucas Hale on May 26, 2021. To make the files compatible with LAMMPS versions after 29 Oct 2020, the Infinity and NaN values associated with the Cr elemental tables at r=0 are replaced with 1e+8 and 0.0 values, respectively.
File(s):
Documentation READ_ME.txt
d_band FeCrW_d.eam.alloy
s_band FeCrW_s.eam.fs

 
Citation: B.-J. Lee, B.D. Wirth, J.-H. Shim, J. Kwon, S.C. Kwon, and J.-H. Hong (2005), "Modified embedded-atom method interatomic potential for the Fe-Cu alloy system and cascade simulations on pure Fe and Fe-Cu alloys", Physical Review B, 71(18), 184205. DOI: 10.1103/physrevb.71.184205.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe−Cu binary system has been developed using previously developed MEAM potentials of Fe and Cu. The Fe−Cu potential was determined by fitting to data on the mixing enthalpy and the composition dependencies of the lattice parameters in terminal solid solutions. The potential gives a value of 0.65 eV for the dilute heat of solution and reproduces the increase of lattice parameter of Fe with addition of Cu in good agreement with experiments. The potential was used to investigate the primary irradiation defect formation in pure Fe and Fe−0.5 at.% Cu alloy by a molecular dynamics cascade simulation study with a PKA energy of 2 keV at 573 K. A tendency for self-interstitial atom-Cu binding, the formation of mixed (Fe−Cu) dumbbells and even Cu−Cu dumbbells was observed. Given a positive binding energy between Cu atoms and self-interstitials, Cu transport by an interstitial diffusion mechanism could be proposed to contribute to the formation of Cu-rich precipitates and irradiation-induced embrittlement in nuclear structural steels.

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: 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: M. Wen (2021), "A new interatomic potential describing Fe-H and H-H interactions in bcc iron", Computational Materials Science, 197, 110640. DOI: 10.1016/j.commatsci.2021.110640.
Abstract: We present a new many-body interatomic potential for H in body-centered cubic (bcc) Fe. The potential is developed based on extensive energetics and atomic configurations of an H atom and H-H interactions in Fe from density functional theory calculations. In detail, the potential is parameterized by fitting not only to a single H atom in the perfect bcc Fe lattice and to the properties of H trap binding to a vacancy and surfaces as being done by previous studies, but also to multiple H trapping to a vacancy and H-H interaction in Fe lattice. With such a fitting strategy, the developed potential outperforms existing potentials in its ability not only describing the behaviors of a single H atom in Fe, but also capturing the features of H-H interaction reliably, which is of key importance in revealing H behaviors in local H accumulation around dislocation cores, grain boundaries and crack tips.

LAMMPS pair_style eam/fs (2021--Wen-M--Fe-H--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Ping Yu (Shanghai Jiao Tong University) on June 24, 2021 and posted with his permission.
File(s):
Citation: B.-J. Lee, and J.-W. Jang (2007), "A modified embedded-atom method interatomic potential for the Fe-H system", Acta Materialia, 55(20), 6779-6788. DOI: 10.1016/j.actamat.2007.08.041.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe-H binary system has been developed using previously developed MEAM potentials of Fe and H. The potential parameters were determined by fitting to experimental data on the dilute heat of solution of hydrogen in body-centered cubic (bcc) and face-centered cubic (fcc) Fe, the vacancy-hydrogen binding energy in bcc Fe, and to a first-principles calculation for the lattice parameter and bulk modulus of a hypothetical NaCl-type FeH. The potential accurately reproduces the known physical properties of hydrogen as an interstitial solute element in bcc and fcc Fe. The applicability of the potential to atomistic approaches for investigating interactions between hydrogen atoms and other defects such as vacancies, dislocations and grain boundaries, and also for investigating the effects of hydrogen on various deformation and mechanical behaviors of iron is demonstrated.

LAMMPS pair_style meam (2007--Lee-B-J--Fe-H--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: Y.-M. Kim, Y.-H. Shin, and B.-J. Lee (2009), "Modified embedded-atom method interatomic potentials for pure Mn and the Fe-Mn system", Acta Materialia, 57(2), 474-482. DOI: 10.1016/j.actamat.2008.09.031.
Abstract: Modified embedded-atom method (MEAM) interatomic potentials for pure Mn and the Fe-Mn binary system have been developed using a previously developed MEAM potential for Fe. The potentials can describe various fundamental physical properties of pure Mn (cohesive energy, structural energy differences, lattice parameters, elastic constants, vacancy formation energy, surface energy, etc.) and alloy behaviors (enthalpy of mixing in face-centered cubic and liquid phases, composition dependency of lattice parameters in various solid solutions) in reasonable agreement with experimental information or other empirical approaches. The applicability of the potential to atomistic investigations on a wide range of mechanical or deformation properties of the Fe-Mn alloys 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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: B.-J. Lee, T.-H. Lee, and S.-J. Kim (2006), "A modified embedded-atom method interatomic potential for the Fe–N system: A comparative study with the Fe–C system", Acta Materialia, 54(17), 4597-4607. DOI: 10.1016/j.actamat.2006.06.003.
Abstract: A modified embedded-atom method (MEAM) interatomic potential for the Fe–N binary system has been developed using previously developed MEAM potentials of iron and nitrogen. The potential parameters were determined by fitting to the dilute heat of solution and migration energy of nitrogen atoms, the vacancy–nitrogen binding energy and its configuration in body-centered cubic iron, and the enthalpy of formation and lattice parameter of Fe4N. The potential reproduces very well the known physical properties of nitrogen as an interstitial solute element in body- and face-centered cubic iron and of various nitrides. The similarity and difference between nitrogen and carbon as equally important interstitial elements in iron are also examined. The applicability of the potential to atomistic approaches for investigating interactions between nitrogen atoms and other defects such as vacancies, dislocations, and grain boundaries, and also for investigating the effects of nitrogen on various deformation and mechanical behaviors of iron is demonstrated.

LAMMPS pair_style meam (2006--Lee-B-J--Fe-N--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: I. Sa, and B. Lee (2008), "Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems", Scripta Materialia, 59(6), 595-598. DOI: 10.1016/j.scriptamat.2008.05.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtain interatomic potentials for Fe–Nb and Fe–Ti systems based on the previously developed potentials for pure Fe, Nb and Ti. The present potentials generally reproduce the fundamental physical properties of the Fe–Nb and Fe–Ti systems accurately. The potentials can be easily combined with already-developed MEAM potentials for binary carbide or nitride systems and can be used to describe Fe–(Ti,Nb)–(C,N) multicomponent systems.

LAMMPS pair_style meam (2008--Sa-I--Fe-Nb--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
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: J. Byggmästar, M. Nagel, K. Albe, K. Henriksson, and K. Nordlund (2019), "Analytical interatomic bond-order potential for simulations of oxygen defects in iron", Journal of Physics: Condensed Matter, 31, 215401. DOI: 10.1088/1361-648x/ab0931.
Abstract: We present an analytical bond-order potential for the Fe–O system, capable of reproducing the basic properties of wüstite as well as the energetics of oxygen impurities in α-iron. The potential predicts binding energies of various small oxygen-vacancy clusters in α-iron in good agreement with density functional theory results, and is therefore suitable for simulations of oxygen-based defects in iron. We apply the potential in simulations of the stability and structure of Fe/FeO interfaces and FeO precipitates in iron, and observe that the shape of FeO precipitates can change due to formation of well-defined Fe/FeO interfaces. The interface with crystalline Fe also ensures that the precipitates never become fully amorphous, no matter how small they are.

Notes: The potential is not suitable for simulations of the Fe2O3 and Fe3O4 phases.

LAMMPS pair_style tersoff/zbl (2019--Byggmastar-J--Fe-O--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Jesper Byggmästar (University of Helsinki) on 20 March 2019 and posted with his permission.
File(s):
 
Citation: W.-S. Ko, N.J. Kim, and B.-J. Lee (2012), "Atomistic modeling of an impurity element and a metal-impurity system: pure P and Fe-P system", Journal of Physics: Condensed Matter, 24(22), 225002. DOI: 10.1088/0953-8984/24/22/225002.
Abstract: An interatomic potential for pure phosphorus, an element that has van der Waals, covalent and metallic bonding character, simultaneously, has been developed for the purpose of application to metal-phosphorus systems. As a simplification, the van der Waals interaction, which is less important in metal-phosphorus systems, was omitted in the parameterization process and potential formulation. On the basis of the second-nearest-neighbor modified embedded-atom method (2NN MEAM) interatomic potential formalism applicable to both covalent and metallic materials, a potential that can describe various fundamental physical properties of a wide range of allotropic or transformed crystalline structures of pure phosphorus could be developed. The potential was then extended to the Fe-P binary system describing various physical properties of intermetallic compounds, bcc and liquid alloys, and also the segregation tendency of phosphorus on grain boundaries of bcc iron, in good agreement with experimental information. The suitability of the present potential and the parameterization process for atomic scale investigations about the effects of various non-metallic impurity elements on metal properties is demonstrated.

LAMMPS pair_style meam (2012--Ko-W-S--Fe-P--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Citation: G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han, and A.V. Barashev (2004), "Development of an interatomic potential for phosphorus impurities in α-iron", Journal of Physics: Condensed Matter, 16(27), S2629-S2642. DOI: 10.1088/0953-8984/16/27/003.
Abstract: We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is intended specifically to address the problem of radiation damage and point defects in iron containing low concentrations of phosphorus atoms. Some preliminary molecular dynamics calculations show that P strongly affects point defect migration.

Equations (2004--Ackland-G-J--Fe-P--parameters--ipr1)
Notes: The file fep4.19 was obtained from http://homepages.ed.ac.uk/graeme/moldy/moldy.html and posted with the permission of G.J. Ackland. Besides the parameterized functions in the file, there are also some calculated quantities useful as confirmation.
From that website: "The iron potential here is slightly improved from the 2003 version to eliminate negative thermal expansion. It has a melting point of 1796 K."
File(s):
See Computed Properties
Notes: This file was provided by Mikhail Mendelev. Except for comments, this file is equivalent to "FeP_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. 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 2004--Ackland-G-J--Fe-P--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: J. Kim, Y. Koo, and B.-J. Lee (2006), "Modified embedded-atom method interatomic potential for the Fe–Pt alloy system", Journal of Materials Research, 21(1), 199-208. DOI: 10.1557/jmr.2006.0008.
Abstract: A semi-empirical interatomic potential formalism, the modified embedded atom method (MEAM), has been applied to obtain an interatomic potential for the Fe–Pt alloy system, based on the previously developed potentials for pure Fe and Pt. The potential can describe basic physical properties of the alloys (lattice parameter, bulk modulus, stability of individual phases, and order/disorder transformations), in good agreement with experimental information. The procedure for the determination of potential parameter values and comparisons between the present calculation and experimental data or high level calculation are presented. The applicability of the potential to atomistic studies to investigate structural evolution of Fe50Pt50 alloy thin films during post-annealing is also discussed.

LAMMPS pair_style meam (2006--Kim-J--Fe-Pt--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: I. Sa, and B. Lee (2008), "Modified embedded-atom method interatomic potentials for the Fe–Nb and Fe–Ti binary systems", Scripta Materialia, 59(6), 595-598. DOI: 10.1016/j.scriptamat.2008.05.007.
Abstract: A semi-empirical interatomic potential formalism, the second-nearest-neighbor modified embedded-atom method (2NN MEAM), has been applied to obtain interatomic potentials for Fe–Nb and Fe–Ti systems based on the previously developed potentials for pure Fe, Nb and Ti. The present potentials generally reproduce the fundamental physical properties of the Fe–Nb and Fe–Ti systems accurately. The potentials can be easily combined with already-developed MEAM potentials for binary carbide or nitride systems and can be used to describe Fe–(Ti,Nb)–(C,N) multicomponent systems.

LAMMPS pair_style meam (2008--Sa-I--Fe-Ti--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):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
 
Citation: M.I. Mendelev, S. Han, W.- Son, G.J. Ackland, and D.J. Srolovitz (2007), "Simulation of the interaction between Fe impurities and point defects in V", Physical Review B, 76(21), 214105. DOI: 10.1103/physrevb.76.214105.
Abstract: We report improved results of atomistic modeling of V-Fe alloys. We introduced an electronic structure embedding approach to improve the description of the point defects in first-principles calculations, by including the semicore electrons in some V atoms (those near the interstitial where the semicore levels are broadened) but not those further from the point defect. This enables us to combine good accuracy for the defect within large supercells and to expand the data set of first-principles point defect calculations in vanadium with and without small amounts of iron. Based on these data, previous first-principles work, and new calculations on the alloy liquid, we fitted an interatomic potential for the V-Fe system which describes the important configurations likely to arise when such alloys are exposed to radiation. This potential is in a form suitable for molecular dynamics (MD) simulations of large systems. Using the potential, we have calculated the migration barriers of vacancies in the presence of iron, showing that these are broadly similar. On the other hand, MD simulations show that V self-diffusion at high temperatures and Fe diffusion are greatly enhanced by the presence of interstitials.

See Computed Properties
Notes: This file was provided by Mikhail Mendelev. Except for comments, this file is equivalent to "VFe_mm.eam.fs" in the August 22, 2018 LAMMPS distribution. 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 2007--Mendelev-M-I--V-Fe--LAMMPS--ipr1.
Link(s):
 
Citation: G. Bonny, N. Castin, J. Bullens, A. Bakaev, T.C.P. Klaver, and D. Terentyev (2013), "On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe-Cr-W model alloy", Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401.
Abstract: Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1-2 at.%. The obtained results imply that W acts as an efficient 'breaker' of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

LAMMPS pair_style eam/alloy (2013--Bonny-G--Fe-W--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that this potential was not stiffened and cannot be used in its present form for collision cascades.
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-W--LAMMPS--ipr1.
Link(s):
 
Citation: P. Wang, S. Xu, J. Liu, X. Li, Y. Wei, H. Wang, H. Gao, and W. Yang (2017), "Atomistic simulation for deforming complex alloys with application toward TWIP steel and associated physical insights", Journal of the Mechanics and Physics of Solids, 98, 290-308. DOI: 10.1016/j.jmps.2016.09.008.
Abstract: The interest in promoting deformation twinning for plasticity is mounting for advanced materials. In contrast to disordered grain boundaries, highly organized twin boundaries are beneficial to promoting strength-ductility combination. Twinning deformation typically involves the kinetics of stacking faults, its interplay with dislocations, as well as the interactions between dislocations and twin boundaries. While the latter has been intensively studied, the dynamics of stacking faults has been rarely touched upon. In this work, we report new physical insights on the stacking fault dynamics in twin induced plasticity (TWIP) steels. The atomistic simulation is made possible by a newly introduced approach: meta-atom molecular dynamics simulation. The simulation suggests that the stacking fault interactions are dominated by dislocation reactions that take place spontaneously, different from the existing mechanisms. Whether to generate a single stacking fault, or a twinning partial and a trailing partial dislocation, depends upon a unique parameter, namely the stacking fault energy. The latter in turn determines the deformation twinning characteristics. The complex twin-slip and twin-dislocation interactions demonstrate the dual role of deformation twins as both the dislocation barrier and dislocation storage. This duality contributes to the high strength and high ductility of TWIP steels.

Notes: Dr. Peng Wang noted that this potential for TWIP steel was developed based on the concept "meta-atom method". The meta-atom method is developed based on the basic assumption that the mechanical properties of an alloy system are primarily governed by a finite set of material constants instead of specific atomic configurations. Once the completeness of this set of material constants is established, two systems with the same material constants should exhibit identical mechanical behaviors in experimental observations. In this way, a detailed distinction among various atomic species is discarded and an alloy system is represented by a set of meta-atoms with a single interatomic potential to fit all related material constants. This method is firstly published in Journal of the Mechanics and Physics of Solids (2017), 98, 290-308. It is not possible to model individual elements of Fe or Mn with this potential.

LAMMPS pair_style eam/fs (2017--Wang-P--TWIP--LAMMPS--ipr1)
See Computed Properties
Notes: This file was sent by P. Wang (Zhejiang University) on 24 Feb. 2017 and posted with the permission of Dr. Peng Wang and Prof. Hongtao Wang.
File(s): superseded


LAMMPS pair_style eam/fs (2017--Wang-P--TWIP--LAMMPS--ipr2)
See Computed Properties
Notes: Dr. P. Wang (Zhejiang University) sent a revised file on 25 Sept. 2017 to address significant confusion regarding the appropriate use of the potential. The file name was changed and the element label Fe was replaced with meta_TWIP. It is not possible to model individual elements of Fe or Mn with this potential.
File(s):
Date Created: October 5, 2010 | Last updated: June 09, 2022