Atomic study of the trapped and migration patterns of point defects around screw dislocation in tungsten

• DOI: 10.1016/j.nme.2023.101400
• Publication Date: 2023-02-26T17:44:19Z
• Authors: Bai-Chuan Xu; Xiao-Chun Li; Jinlong Wang; Xueli Zhao; Ya-Wen Li; Xin-Dong Pan; Hai-Shan Zhou; Guang-Nan Luo
• Keywords: Peierls stress

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