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Citation: L.K. Béland, A. Tamm, S. Mu, G.D. Samolyuk, Y.N. Osetsky, A. Aabloo, M. Klintenberg, A. Caro, and R.E. Stoller (2017), "Accurate classical short-range forces for the study of collision cascades in Fe–Ni–Cr", Computer Physics Communications, 219, 11-19. DOI: 10.1016/j.cpc.2017.05.001.
Abstract: The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni50Fe50, Ni80Cr20 and Ni33Fe33Cr33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.

Notes: Prof. Béland notes that "The potential takes the 2011--Bonny-G-Terentyev-D-Pasianot-R-C-et-al--Fe-Ni-Cr potential and re-parameterizes the short-distance interactions based on DFT calculations, as explained in the paper and https://doi.org/10.1021/acs.jctc.5b01194. We recommend using this potential for simulating collision cascades."

LAMMPS pair_style eam/alloy (2017--Beland-L-K--Fe-Ni-Cr--LAMMPS--ipr1)
See Computed Properties
Notes: This file was provided by Laurent Béland on 7 Nov 2019 and posted with his permission.
Date Created: October 5, 2010 | Last updated: June 09, 2022