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

作者机构：State Key Laboratory of Nuclear Physics and TechnologySchool of PhysicsPeking UniversityBeijing 100871China Department of Applied PhysicsSchool of Physics and ElectronicsHunan UniversityChangsha 410082China Department of Chemistry and BiologyUniversity of Electronic Science and Technology of China Zhongshan InstituteZhongshan 528402China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2021年第30卷第8期

页      面：113-119页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

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) 

主　　题：molecular dynamics force field modification Fe–Ni–Al alloy irradiation 

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)*** 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)*** modified interaction covers three ranges,including short range,smooth range,and primordial *** short range is totally predominated by ZBL *** primordial range means the interactions in this range is the as-is ReaxFF with no *** smooth range links the short-range ZBL and primordial-range ReaxFF potentials with a taper *** energies and forces are guaranteed to be continuous,and qualified to the consistent requirement in *** modified force field is applicable for simulations of energetic particle bombardments and reproducing point defects booming and recombination effectively.