Modification of short-range repulsive interactions in ReaxFF reactive force field for Fe–Ni–Al alloy  

作　　者：Huaqiang Chen Lin Lang Shuaiyu Yi Jinlong Du Guangdong Liu Lixia Liu Yufei Wang Yuehui Wang Huiqiu Deng Engang Fu 陈华强;稂林;易帅玉;杜进隆;刘广东;刘丽霞;王宇飞;王悦辉;邓辉球;付恩刚(State Key Laboratory of Nuclear Physics and Technology,School of Physics,Peking University,Beijing 100871,China;Department of Applied Physics,School of Physics and Electronics,Hunan University,Changsha 410082,China;Department of Chemistry and Biology,University of Electronic Science and Technology of China Zhongshan Institute,Zhongshan 528402,China)

机构地区：[1]State Key Laboratory of Nuclear Physics and Technology,School of Physics,Peking University,Beijing 100871,China [2]Department of Applied Physics,School of Physics and Electronics,Hunan University,Changsha 410082,China [3]Department of Chemistry and Biology,University of Electronic Science and Technology of China Zhongshan Institute,Zhongshan 528402,China

出　　处：《Chinese Physics B》2021年第8期113-119,共7页中国物理B（英文版）

基　　金：Project supported by the National Magnetic Confinement Fusion Energy Research Project(Grant Nos.2019YFE03120003,2018YFE0307100,and 2017YFE0302500);the National Natural Science Foundation of China(Grant Nos.11975034,11921006,12004010,and U20B2025).

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.

关 键 词：molecular dynamics force field modification Fe–Ni–Al alloy irradiation 

分 类 号：O561[理学—原子与分子物理]