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.
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.
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).
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
New! Computed Properties: 2009--Bonny-G--Fe-Cu-Ni
Date created: October 5, 2010 | Last updated: April 9, 2018