Multiscale simulations in face-centered cubic metals:A method coupling quantum mechanics and molecular mechanics

被引:1
|
作者
于潇翔 [1 ,2 ]
王崇愚 [2 ]
机构
[1] Department of Materials Science and Engineering,Tsinghua University
[2] Department of Physics,Tsinghua University
基金
中国国家自然科学基金;
关键词
first-principles calculation; molecular dynamics; dislocation structure;
D O I
暂无
中图分类号
O413.1 [量子力学(波动力学、矩阵力学)];
学科分类号
070205 ; 0809 ;
摘要
An effective multiscale simulation which concurrently couples the quantum-mechanical and molecular-mechanical calculations based on the position continuity of atoms is presented.By an iterative procedure,the structure of the dislocation core in face-centered cubic metal is obtained by first-principles calculation and the long-range stress is released by molecular dynamics relaxation.Compared to earlier multiscale methods,the present work couples the long-range strain to the local displacements of the dislocation core in a simpler way with the same accuracy.
引用
收藏
页码:399 / 404
页数:6
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