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-Cr, Fe-Cr-W, Fe-Ni-Cr
Iron-Chromium (Fe-Cr) System
Eich, S. M., Beinke, D., and Schmitz, G. (2015). Embedded-atom potential for an accurate thermodynamic description of the iron-chromium system. Computational Materials Science, 104, 185-192. DOI: 10.1016/j.commatsci.2015.03.047Notes: These files were sent by S.M. Eich (University of Stuttgart) on 20 Aug. 2015 and posted with his permission. Dr. Eich noted, "That the provided tables are directly obtained by the fitting process for the Fe-Cr interaction without subsequent transformation into the effective pair format. This was done in the publication for comparison, but the additional rescaling of the electron density for pure components wouldn't describe the energetics of alloys correctly unless the rescaling has been performed before starting the fitting routine (which then would affect the fitting process)." Dr. Eich noted that the distance units are Angstroms and the energy units are eV.
Format: EAM table for two-band model potentials.
File(s):
Fe F(ρ): Cr_Olsson_2005_embed.txt
Fe ρ(r): Cr_Olsson_2005_dens.txt
Fe φ(r): Cr_Olsson_2005_pair.txt
Cr F(ρ): Fe_Ackland_2004_embed.txt
Cr ρ(r): Fe_Ackland_2004_dens.txt
Cr φ(r): Fe_Ackland_2004_pair.txt
Fe Fs(ρs): Fe_Cr_Eich_2015_TBM_sembed_Fe.txt
Cr Fs(ρs): Fe_Cr_Eich_2015_TBM_sembed_Cr.txt
Fe-Cr ρs(r): Fe_Cr_Eich_2015_TBM_sdens.txt
Fe-Cr φ(r): Fe_Cr_Eich_2015_TBM_pair.txt
Bonny, G., Pasianot, R. C., Terentyev, D., & Malerba, L. (2011). Iron chromium potential to model high-chromium ferritic alloys. Philosophical Magazine, 91(12), 1724–1746. DOI: 10.1080/14786435.2010.545780
Notes: These files were sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission.
Format: EAM table
File(s):
Fe F(ρ): Fd_Fe.spt
Cr F(ρ): Fd_Cr.spt
Fe ρd(r): rhoFe.spt
Cr ρd(r): rhoCr.spt
Fe-Cr ρs(r): rhoFeCr.spt
Fe-Fe φ(r): pFeFe.spt
Cr-Cr φ(r): pCrCr.spt
Fe-Cr φ(r): pFeCr.spt
Documentation: README.txt
Notes: These files were sent by Dr. Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 2 November 2017 and posted with his permission. Giovanni Bonny also included Caution.pdf file, which explains why a large number of grid points for the s-embedding function are necessary. Giovanni Bonny noted that this warning is in fact valid for all known two-band model (2BM) potentials. Giovanni Bonny thanks Junlei Zhao (Department of Physics, University of Helsinki, Finland) for help in preparation of the LAMMPS files.
Format: hybrid/overlay EAM/alloy EAM/fs
File(s):
Documentation: READ_ME.txt
d_band: FeCr_d.eam.alloy
S_band: FeCr_s.eam.fs
Iron-Chromium-Tungsten (Fe-Cr-W) System
Bonny, G., Castin, N., Bullens, J., Bakaev, A., Klaver, T. C. P., & Terentyev, D. (2013). On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy. Journal of Physics: Condensed Matter, 25(31), 315401. DOI: 10.1088/0953-8984/25/31/315401Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission. Dr. Bonny noted that the FeCr part is identical to the bcc FeCr potential by himself and posted to the NIST Repository. He further noted that since the FeCr potential is in the 2BM formalism, the ternary is in the same format. Finally, Dr. Bonny noted that the potentials were not stiffened and cannot be used in their present form for collision cascades.
Format: hybrid/overlay eam/alloy eam/fs
File(s):
Documentation: READ_ME.txt
FeCrW_d.eam.alloy
FeCrW_s.eam.fs
Notes: These files were provided by Giovanni Bonny (Nuclear Materials Science Institute of SCK-CEN, Belgium) on 7 Mar. 2018 and posted with his permission.
Format: EAM table
File(s):
Cr Fd(ρ): Fd_Cr.spt
Fe Fd(ρ): Fd_Fe.spt
W Fd(ρ): Fd_W.spt
Cr Fs(ρ): Fs_Cr.spt
Fe Fs(ρ): Fs_Fe.spt
Cr ρ(r): rhoCr.spt
Fe ρ(r): rhoFe.spt
Fe-Cr ρ(r): rhoFeCr.spt
W ρ(r): rhoW.spt
Cr φ(r): pCrCr.spt
Fe φ(r): pFeFe.spt
W φ(r): pWW.spt
Cr-W φ(r): pCrW.spt
Fe-Cr φ(r): pFeCr.spt
Fe-W φ(r): pFeW.spt
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
