Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr

LK Beland and A Tamm and S Mu and GD Samolyuk and YN Osetsky and A Aabloo and M Klintenberg and A Caro and RE Stoller, COMPUTER PHYSICS COMMUNICATIONS, 219, 11-19 (2017).

DOI: 10.1016/j.cpc.2017.05.001

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. (C) 2017 Elsevier B.V. All rights reserved.

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