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2011--Bonny-G-Pasianot-R-C-Terentyev-D-Malerba-L--Fe-Cr

Citation: G. Bonny, R.C. Pasianot, D. Terentyev, and L. Malerba (2011), "Iron chromium potential to model high-chromium ferritic alloys", Philosophical Magazine, 91(12), 1724-1746. DOI: 10.1080/14786435.2010.545780.
Abstract: We present an Fe–Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe–Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.

EAM tabulated functions
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.
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

LAMMPS pair_style hybrid/overlay eam/alloy eam/fs (2011--Bonny-G--Fe-Cr--LAMMPS--ipr1)
See Computed Properties
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.
File(s):
Documentation: READ_ME.txt
Documentation: Caution.pdf
d_band: FeCr_d.eam.alloy
S_band: FeCr_s.eam.fs

Date Created: October 5, 2010 | Last updated: April 26, 2019