Interatomic Potentials Repository Project
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Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.

Fe, Al-Fe, Al-Si-Mg-Cu-Fe, Fe-C, Fe-Cu-Ni, Fe-Ni, Fe-Ni-Cr, Fe-P, Fe-V


Iron (Fe)

H. Chamati, N.I. Papanicolaou, Y. Mishin, and D.A. Papaconstantopoulos, "Embedded-atom potential for Fe and its application to self-diffusion on Fe(100)," Surf. Sci. 600, 1793 (2006).

Notes: These files were provided by Yuri Mishin (George Mason University) and posted on 10 Dec. 2009.

Format: EAM table
File(s):
F(ρ): F_fe.plt
ρ(r): ffe.plt
φ(r): pfe.plt


S.L. Dudarev and P.M. Derlet, "A 'magnetic' interatomic potential for molecular dynamics simulations," J. Phys.: Condens. Matter 17, 7097-7118 (2005). DOI: 10.1088/0953-8984/17/44/003.

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.

Format: MoldyPSI
File(s):
fe_dd.dat
potential_functions_Fe_DD.f90


X.W. Zhou, R.A. Johnson, and H.N.G. Wadley, "Misfit-energy-increasing dislocations in vapor-deposited CoFe/NiFe multilayers," Phys. Rev. B, 69, 144113 (2004). DOI: 10.1103/PhysRevB.69.144113.

Notes: This file was generated by C.A. Becker from the files sent by X.W. Zhou (Sandia National Laboratory) and posted with his permission. 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. See the Zhou04 page for more information.

Format: EAM/alloy setfl
File(s): Fe.set


M.I. Mendelev, S. Han, D.J. Srolovitz, G.J. Ackland, D.Y. Sun, and M. Asta, "Development of new interatomic potentials appropriate for crystalline and liquid iron," Phil. Mag., 83 3977-3994 (2003). DOI: 10.1080/14786430310001613264.

Notes: These files were provided by Mikhail Mendelev.
Update 09 Mar 2009: The file for Fe #2 (Feb 22, 2009) was sent as a replacement for the Jun 10, 2007 file located here. 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, but Fe_2.eam.fs should be used instead. It 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.

Format: EAM/FS setfl
File(s): Fe #2: Fe_2.eam.fs


Format: EAM/FS setfl
File(s): Fe #5: Fe_5.eam.fs


G.J. Ackland, D.J. Bacon, A.F. Calder and T. Harry, "Computer simulation of Point Defect Properties in dilute Fe-Cu alloy using a many-body interatomic potential," Phil. Mag. A 75, 713-732 (1997).

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.

Format: Moldy FS
File(s): Fe.moldy


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.

Format: EAM/FS setfl
File(s): Fe.eam.fs



Aluminum-Iron (Al-Fe) Alloys, Compounds, and Mixtures

M.I. Mendelev, D.J. Srolovitz, G.J. Ackland, and S. Han, "Effect of Fe segregation on the migration of a non-symmetric sigma-5 tilt grain boundary in Al," J. Mater. Res., 20 208-218 (2005). DOI: 10.1557/JMR.2005.0024.

Notes: These files were provided by Mikhail Mendelev.

Format: EAM/FS setfl
File(s): Al-Fe.eam.fs



Aluminum, Silicon, Magnesium, Copper, and Iron (Al, Si, Mg, Cu, and Fe) Alloys

B. Jelinek, S. Groh, M. Horstemeyer, J. Houze, S.G. Kim, G.J. Wagner, A. Moitra, and M.I. Baskes, "Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys," Phys. Rev. B 85, 245102 (2012).

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 provided in ase-atomistic-potential-tests-rev60.tar.gz"

Format: MEAM parameters
File(s):
Jelinek_2012_meamf
Jelinek_2012_meam.alsimgcufe



Iron-Carbon (Fe-C) Alloys, Compounds, and Mixtures

L.S.I. Liyanage, S.-G. Kim, J. Houze, S. Kim, M.A. Tschopp, M.I. Baskes, and M.F. Horstemeyer, "Structural, elastic, and thermal properties of cementite (Fe3C) calculated using a modified embedded atom method," Phys. Rev. B 89, 094102 (2014). URL: http://link.aps.org/doi/10.1103/PhysRevB.89.094102. DOI: 10.1103/PhysRevB.89.094102

Notes: These files were contributed by Laalitha Liyanage (Central Michigan Univ., Univ. of North Texas) on 14 Apr. 2014.

Format: MEAM parameters
File(s):
Fe3C_library_Liyanage_2014.meam
Fe3C_Liyanage_2014.meam


K.O.E. Henriksson, C. Björkas and K. Nordlund, "Atomistic simulations of stainless steels: a many-body potential for the Fe-Cr-C system," J. Phys.: Condens. Matter 25, 445401 (2013). URL: http://iopscience.iop.org/0953-8984/25/44/445401. DOI: http://dx.doi.org/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: 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.

Format: Tersoff/ZBL (LAMMPS-compatible)
File(s): FeC_Henriksson_2013.tersoff.zbl

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.

Format: Tabulated functions of r, VZBL, and d/dr (VZBL). NOTE: These files are not LAMMPS-compatible. They are meant to help users check their own implementation of the potential or for conceptual understanding.
File(s):
Henriksson_FeC_2013_reppot.C.C.in
Henriksson_FeC_2013_reppot.C.Fe.in
Henriksson_FeC_2013_reppot.Fe.C.in
Henriksson_FeC_2013_reppot.Fe.Fe.in


D. J. Hepburn and G.J. Ackland, "Metallic-covalent interatomic potential for carbon in iron," Phys. Rev. B 78, 165115 (2008).

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.

Format: EAM/FS
File(s): Fe-C_Hepburn_Ackland.eam.fs



Iron-Copper-Nickel (Fe-Cu-Ni) Alloys, Compounds, and Mixtures

G. Bonny, R.C. Pasianot, N. Castin, and L. Malerba, "Ternary Fe-Cu-Ni many-body potential to model reactor pressure vessel steels: First validation by simulated thermal annealing," Phil. Mag. 89, 3531-3546 (2009). DOI:10.1080/14786430903299824.

Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 8 Feb. 2010.

Format: EAM/alloy setfl
File(s): FeCuNi.eam.alloy


Notes: These files were provided by Giovanni Bonny on 8 Feb. 2010.

Format: EAM table
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

Additional 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).


Iron-Nickel (Fe-Ni) Alloys, Compounds, and Mixtures

G. Bonny, R.C. Pasianot, and L. Malerba, "Fe-Ni many-body potential for metallurgical applications," Modelling Simul. Mater. Sci. Eng. 17, 025010 (2009). DOI:10.1088/0965-0393/17/2/025010.

Notes: This file was provided by Giovanni Bonny on 22 Jan. 2009.

Format: EAM/alloy setfl
File(s): Fe-Ni.eam.alloy


Notes: These files were provided by Giovanni Bonny on 26 Jan. 2009.

Format: EAM table
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


Y. Mishin, M.J. Mehl, and D.A. Papaconstantopoulos, "Phase stability in the Fe-Ni system: Investigation by first-principles calculations and atomistic simulations," Acta Mat. 53, 4029 (2005). DOI:10.1016/j.actamat.2005.05.001.

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

Format: ADP tabulated functions
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



Iron-Nickel-Chromium (Fe-Ni-Cr) Alloys, Compounds, and Mixtures

G. Bonny, N. Castin and D. Terentyev, "Interatomic potential for studying ageing under irradiation in stainless steels: the FeNiCr model alloy," Modelling Simul. Mater. Sci. Eng. 21, 085004 (2013). DOI:10.1088/0965-0393/21/8/085004

Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 13 Jan. 2014.

Format: EAM/alloy setfl
File(s): FeNiCr_Bonny_2013_ptDef.eam.alloy


Notes: These files were provided by Giovanni Bonny on 13 Jan. 2014.

Format: EAM table
File(s):
Fe F(ρ): F_Fe_Bonny_2013.spt
Ni F(ρ): F_Ni_Bonny_2013.spt
Cr F(ρ): F_Cr_Bonny_2013.spt
Fe ρ(r): rhoFe_Bonny_2013.spt
Ni ρ(r): rhoNi_Bonny_2013.spt
Cr ρ(r): rhoCr_Bonny_2013.spt
Fe φ(r): pFeFe_Bonny_2013.spt
Ni φ(r): pNiNi_Bonny_2013.spt
Cr φ(r): pCrCr_Bonny_2013.spt
Fe-Ni φ(r): pFeNi_Bonny_2013.spt
Fe-Cr φ(r): pFeCr_Bonny_2013.spt
Ni-Cr φ(r): pNiCr_Bonny_2013.spt

Additional notes from Giovanni Bonny:

The present potential was developed to model POINT DEFECTS near the Fe-10Ni-20Cr composition.




G. Bonny, D. Terentyev, R.C. Pasianot, S. Poncé and A. Bakaev, "Interatomic potential to study plasticity in stainless steels: the FeNiCr model alloy," Modelling Simul. Mater. Sci. Eng. 19, 085008 (2011). DOI:10.1088/0965-0393/19/8/085008

Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 Sept. 2013.

Format: EAM/alloy setfl
File(s): FeNiCr.eam.alloy


Notes: These files were provided by Giovanni Bonny on 2 Sept. 2013.

Format: EAM table
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

Additional notes from Giovanni Bonny:

The present potential was developed to model dislocations around the Fe-10Ni-20Cr composition.


Iron-Phosphorous (Fe-P) System

G.J. Ackland, M.I. Mendelev, D.J. Srolovitz, S. Han and A.V. Barashev, "Development of an interatomic potential for phosphorus impurities in alpha-iron," J. Phys.: Condens. Matter 16, S2629-S2642 (2004). DOI: 10.1088/0953-8984/16/27/003.

Notes: These files were provided by Mikhail Mendelev.

Format: EAM/FS setfl
File(s): Fe-P.eam.fs

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."

Format: Parameterized Finnis-Sinclair functions
File(s): fep4.19



Iron-Vanadium (Fe-V) System

M.I. Mendelev, S. Han, W. Son, G.J. Ackland and D.J. Srolovitz, "Simulation of the interaction between Fe impurities and point defects in V," Phys. Rev. B 76, 214105 (2007). DOI: 10.1103/PhysRevB.76.214105.

Notes: These files were provided by Mikhail Mendelev.

Format: EAM/FS setfl
File(s): V-Fe.eam.fs