中国物理B ›› 2021, Vol. 30 ›› Issue (8): 86110-086110.doi: 10.1088/1674-1056/ac0901
所属专题: SPECIAL TOPIC — Ion beam modification of materials and applications
Huaqiang Chen(陈华强)1, Lin Lang(稂林)2, Shuaiyu Yi(易帅玉)2, Jinlong Du(杜进隆)1, Guangdong Liu(刘广东)2, Lixia Liu(刘丽霞)2, Yufei Wang(王宇飞)1, Yuehui Wang(王悦辉)3, Huiqiu Deng(邓辉球)2,†, and Engang Fu(付恩刚)1,‡
Huaqiang Chen(陈华强)1, Lin Lang(稂林)2, Shuaiyu Yi(易帅玉)2, Jinlong Du(杜进隆)1, Guangdong Liu(刘广东)2, Lixia Liu(刘丽霞)2, Yufei Wang(王宇飞)1, Yuehui Wang(王悦辉)3, Huiqiu Deng(邓辉球)2,†, and Engang Fu(付恩刚)1,‡
摘要: 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.
中图分类号: (Defects and impurities in crystals; microstructure)