中国物理B ›› 2013, Vol. 22 ›› Issue (2): 27101-027101.doi: 10.1088/1674-1056/22/2/027101

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

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

于潇翔a b, 王崇愚b   

  1. a Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;
    b Department of Physics, Tsinghua University, Beijing 100084, China
  • 收稿日期:2012-09-01 修回日期:2012-09-25 出版日期:2013-01-01 发布日期:2013-01-01
  • 基金资助:
    Project supported by the National Basic Research Program of the Ministry of Science and Technology of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

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

Yu Xiao-Xiang (于潇翔)a b, Wang Chong-Yu (王崇愚)b   

  1. a Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;
    b Department of Physics, Tsinghua University, Beijing 100084, China
  • Received:2012-09-01 Revised:2012-09-25 Online:2013-01-01 Published:2013-01-01
  • Contact: Yu Xiao-Xiang E-mail:yuxx07@gmail.com
  • Supported by:
    Project supported by the National Basic Research Program of the Ministry of Science and Technology of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

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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.

关键词: first-principles calculation, molecular dynamics, dislocation structure

Abstract: 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.

Key words: first-principles calculation, molecular dynamics, dislocation structure

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
71.15.Pd (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations) 61.72.Lk (Linear defects: dislocations, disclinations)