文献类型：期刊文献

英文题名：Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten

作者：Xu, Bai-Chuan[1,2];Li, Xiao-Chun[1];Wang, Jinlong[1,3];Zhao, Xueli[1,2];Li, Ya-Wen[1,2];Pan, Xin-Dong[1];Zhou, Hai-Shan[1];Luo, Guang-Nan[1,2]

第一作者：Xu, Bai-Chuan

通讯作者：Li, XC[1];Pan, XD[1]

机构：[1]Chinese Acad Sci, HFIPS, Inst Plasma Phys, Hefei, Peoples R China;[2]Univ Sci & Technol China, Hefei, Peoples R China;[3]Xinxiang Univ, Dept Phys, Xinxiang, Peoples R China

第一机构：Chinese Acad Sci, HFIPS, Inst Plasma Phys, Hefei, Peoples R China

通讯机构：[1]corresponding author), Chinese Acad Sci, HFIPS, Inst Plasma Phys, Hefei, Peoples R China.

年份：2023

卷号：34

外文期刊名：NUCLEAR MATERIALS AND ENERGY

收录：;EI(收录号：20231013678232);Scopus(收录号：2-s2.0-85149268922);WOS:【SCI-EXPANDED(收录号:WOS:000989570100001)】；

基金：This work is supported by the National MCF Energy R & D Program (No. 2018YFE0308102) , the National Natural Science Foundation of China (Nos. 11975260, 12192283) , China Postdoctoral Science Foundation (NO. 2021M703252) , the HFIPS Director's Fund (Grant No. YZJJ2022QN21) . Numerical computations were performed on Hefei advanced computing center.

语种：英文

外文关键词：Screw dislocation; Vacancy; Self -interstitial atom; Binding energy; Diffusion mechanism

摘要：The interaction of 1/2 (1 1 1) screw dislocation and point defects, including vacancy and self-interstitial atom (SIA), was investigated by molecular dynamics (MD) simulations. Molecular statics (MS) are used to analyze the factors affecting the binding energy of point defects around the dislocation. The results show that the point defects around the dislocation core have the highest binding energy. In addition, we use elasticity theory to find that the point defects binding is interrelated to strain distribution of dislocation and the residual stress of point defects. Furthermore, nudged elastic band (NEB) calculations have been applied to find that vacancy and SIA tend to migrate along the dislocation line around the core region. The results can clearly show the interaction behavior of point defects and screw dislocation, and provide a reasonable explanation for the diffusion mechanism of mono-vacancy and a single SIA around the dislocation line.