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.
Copper-Nickel (Cu-Ni) Alloys, Compounds, and MixturesS.M. Foiles, "Calculation of the surface segregation of Ni-Cu alloys with the use of the embedded-atom method," Phys. Rev. B 32, 7685 (1985). DOI: 10.1103/PhysRevB.32.7685
Notes: These files were obtained from the December 9, 2007 LAMMPS distribution. According to Stephen M. Foiles, they differ from the original formulations in the following ways: a) The fcc is upper case in one and lower case in the other. b) The comment in the LAMMPS distribution for Ni_smf7.eam incorrectly lists it as being for the NiPd alloys rather than NiCu alloys. The potential file has been updated with "NiCu" to reflect the second comment.
Format: EAM funcfl
New! Computed Properties: 1985--Foiles-S-M--Ni-Cu
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: February 20, 2018