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.
Aluminum, Silicon, Magnesium, Copper, and Iron (Al, Si, Mg, Cu, and Fe) AlloysB. 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). DOI: 10.1103/PhysRevB.85.245102
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
New! Computed Properties: 2012--Jelinek-B--Al-Si-Mg-Cu-Fe
Iron-Copper-Nickel (Fe-Cu-Ni) Alloys, Compounds, and MixturesG. 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
Notes: These files were provided by Giovanni Bonny on 8 Feb. 2010.
Format: EAM table
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).
New! Computed Properties: 2009--Bonny-G--Fe-Cu-Ni
Date created: October 5, 2010 | Last updated: August 23, 2017