中国物理B ›› 2015, Vol. 24 ›› Issue (7): 77102-077102.doi: 10.1088/1674-1056/24/7/077102

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

Stacking fault energy, yield stress anomaly, and twinnability of Ni3Al: A first principles study

刘利利a, 吴小志a b, 王锐a, 李卫国c, 刘庆b   

  1. a Institute for Structure and Function, Chongqing University, Chongqing 401331, China;
    b College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;
    c College of Aerospace Engineering, Chongqing University, Chongqing 400044, China
  • 收稿日期:2015-01-07 修回日期:2015-02-01 出版日期:2015-07-05 发布日期:2015-07-05
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11104361 and 11304403) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. CQDXWL2014003 and CDJZR14328801).

Stacking fault energy, yield stress anomaly, and twinnability of Ni3Al: A first principles study

Liu Li-Li (刘利利)a, Wu Xiao-Zhi (吴小志)a b, Wang Rui (王锐)a, Li Wei-Guo (李卫国)c, Liu Qing (刘庆)b   

  1. a Institute for Structure and Function, Chongqing University, Chongqing 401331, China;
    b College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;
    c College of Aerospace Engineering, Chongqing University, Chongqing 400044, China
  • Received:2015-01-07 Revised:2015-02-01 Online:2015-07-05 Published:2015-07-05
  • Contact: Wu Xiao-Zhi, Liu Qing E-mail:xiaozhiwu@cqu.edu.cn;qingliu@cqu.edu.cn
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 11104361 and 11304403) and the Fundamental Research Funds for the Central Universities, China (Grant Nos. CQDXWL2014003 and CDJZR14328801).

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摘要：

Using first principles calculations combined with the quasiharmonic approach, we study the effects of temperature on the elastic constants, generalized stacking fault energies, and generalized planar fault energies of Ni3Al. The antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies, and twinning energies decrease slightly with temperature. Temperature dependent anomalous yield stress of Ni3Al is predicted by the energy-based criterion based on elastic anisotropy and antiphase boundary energies. It is found that p increases with temperature and this can give a more accurate description of the anomalous yield stress in Ni3Al. Furthermore, the predicted twinnablity of Ni3Al is also decreasing with temperature.

关键词: Ni3Al, stacking fault energy, anomalous yield stress, twinnability

Abstract:

Using first principles calculations combined with the quasiharmonic approach, we study the effects of temperature on the elastic constants, generalized stacking fault energies, and generalized planar fault energies of Ni3Al. The antiphase boundary energies, complex stacking fault energies, superlattice intrinsic stacking fault energies, and twinning energies decrease slightly with temperature. Temperature dependent anomalous yield stress of Ni3Al is predicted by the energy-based criterion based on elastic anisotropy and antiphase boundary energies. It is found that p increases with temperature and this can give a more accurate description of the anomalous yield stress in Ni3Al. Furthermore, the predicted twinnablity of Ni3Al is also decreasing with temperature.

Key words: Ni3Al, stacking fault energy, anomalous yield stress, twinnability

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

  • 71.15.Mb
71.15.Nc (Total energy and cohesive energy calculations) 71.20.Be (Transition metals and alloys) 73.20.At (Surface states, band structure, electron density of states)