中国物理B ›› 2014, Vol. 23 ›› Issue (11): 110208-110208.doi: 10.1088/1674-1056/23/11/110208

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Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation

刘争光a b, 王崇愚a c d, 于涛a   

  1. a Central Iron and Steel Research Institute, Beijing 100081, China;
    b Department of Physics, North University of China, Taiyuan 030051, China;
    c Department of Physics, Tsinghua University, Beijing 100084, China;
    d International Centre for Materials Physics, Academia Sinica, Shenyang 110016, China
  • 收稿日期:2014-05-23 修回日期:2014-07-16 出版日期:2014-11-15 发布日期:2014-11-15
  • 基金资助:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

Effect of Re on stacking fault nucleation under shear strain in Ni by atomistic simulation

Liu Zheng-Guang (刘争光)a b, Wang Chong-Yu (王崇愚)a c d, Yu Tao (于涛)a   

  1. a Central Iron and Steel Research Institute, Beijing 100081, China;
    b Department of Physics, North University of China, Taiyuan 030051, China;
    c Department of Physics, Tsinghua University, Beijing 100084, China;
    d International Centre for Materials Physics, Academia Sinica, Shenyang 110016, China
  • Received:2014-05-23 Revised:2014-07-16 Online:2014-11-15 Published:2014-11-15
  • Contact: Wang Chong-Yu E-mail:cywang@mail.tsinghua.edu.cn
  • Supported by:
    Project supported by the National Basic Research Program of China (Grant No. 2011CB606402) and the National Natural Science Foundation of China (Grant No. 51071091).

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摘要： The effect of Re on stacking fault (SF) nucleation under shear strain in Ni is investigated using the climbing image nudged elastic band method with a Ni-Al-Re embedded-atom-method potential. A parameter (ΔEsfb), the activation energy of SF nucleation under shear strain, is introduced to evaluate the effect of Re on SF nucleation under shear strain. Calculation results show that ΔEsfb decreases with Re addition, which means that SF nucleation under shear strain in Ni may be enhanced by Re. The atomic structure observation shows that the decrease of ΔEsfb may be due to the expansion of local structure around the Re atom when SF goes through the Re atom.

关键词: molecular dynamics, activation energy, stacking fault nucleation

Abstract: The effect of Re on stacking fault (SF) nucleation under shear strain in Ni is investigated using the climbing image nudged elastic band method with a Ni-Al-Re embedded-atom-method potential. A parameter (ΔEsfb), the activation energy of SF nucleation under shear strain, is introduced to evaluate the effect of Re on SF nucleation under shear strain. Calculation results show that ΔEsfb decreases with Re addition, which means that SF nucleation under shear strain in Ni may be enhanced by Re. The atomic structure observation shows that the decrease of ΔEsfb may be due to the expansion of local structure around the Re atom when SF goes through the Re atom.

Key words: molecular dynamics, activation energy, stacking fault nucleation

中图分类号:  (Molecular dynamics and particle methods)

  • 02.70.Ns
61.72.Nn (Stacking faults and other planar or extended defects) 61.82.Bg (Metals and alloys)