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-Ni-Cr
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: 10.1088/0965-0393/21/8/085004Notes: This file was provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 13 Jan. 2014.
Additional notes from Giovanni Bonny:
The present potential was developed to model POINT DEFECTS near the Fe-10Ni-20Cr composition.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
New! Computed Properties: 2013--Bonny-G--Fe-Ni-Cr
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.
Additional notes from Giovanni Bonny:
The present potential was developed to model dislocations around the Fe-10Ni-20Cr composition.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
New! Computed Properties: 2011--Bonny-G--Fe-Ni-Cr
Date created: October 5, 2010 | Last updated: April 9, 2018
