Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy* *Project supported by the National Magnetic Confinement Fusion Energy Research Project (Grant Nos. 2019YFE03120003, 2018YFE0307100, and 2017YFE0302500) and the National Natural Science Foundation of China (Grant Nos. 11975034, 11921006, 12004010, and U20B2025).

Abstract

The short-range repulsive interactions of any force field must be modified to be applicable for high energy atomic collisions because of extremely far from equilibrium state when used in molecular dynamics (MD) simulations. In this work, the short-range repulsive interaction of a reactive force field (ReaxFF), describing Fe–Ni–Al alloy system, is well modified by adding a tabulated function form based on Ziegler–Biersack–Littmark (ZBL) potential. The modified interaction covers three ranges, including short range, smooth range, and primordial range. The short range is totally predominated by ZBL potential. The primordial range means the interactions in this range is the as-is ReaxFF with no changes. The smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper function. Both energies and forces are guaranteed to be continuous, and qualified to the consistent requirement in LAMMPS. This modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects' booming and recombination effectively.