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.

由于在分子动力学 (MD) 模拟中使用时离平衡状态极远，因此必须修改任何力场的短程排斥相互作用以适用于高能原子碰撞。在这项工作中，通过添加基于 Ziegler-Biersack-Littmark (ZBL) 势的列表函数形式，对描述 Fe-Ni-Al 合金系统的反作用力场 (ReaxFF) 的短程排斥相互作用进行了很好的修改。修改后的交互涵盖三个范围，包括短程、平滑范围和原始范围。短距离完全由 ZBL 潜力主导。原始范围意味着该范围内的相互作用是原样的 ReaxFF，没有变化。平滑范围将短程 ZBL 和原始范围 ReaxFF 电位与锥形函数联系起来。能量和力都保证是连续的，并且符合 LAMMPS 中的一致要求。这种修正后的力场适用于高能粒子轰击的模拟，有效地再现点缺陷的隆起和复合。