中国物理B ›› 2017, Vol. 26 ›› Issue (7): 76801-076801.doi: 10.1088/1674-1056/26/7/076801

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems

Jin-Li Cao(曹金利), Bing-Ling He(赫丙龄), Wei Xiao(肖伟), Li-Gen Wang(王立根)   

  1. 1 School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China;
    2 College of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China;
    3 State Key Laboratory of Nonferrous Metals and Processes, General Research Institute for Nonferrous Metals, Beijing 100088, China
  • 收稿日期:2017-01-23 修回日期:2017-03-23 出版日期:2017-07-05 发布日期:2017-07-05
  • 通讯作者: Wei Xiao E-mail:wxiao@ustb.edu.cn
  • 基金资助:

    Project supported by the National Magnetic Confinement Fusion Program of China (Grant Nos.2014GB104003 and 2015GB105001) and the National Natural Science Foundation of China (Grant No.51504033).

Effects of the Be22W phase formation on hydrogen retention and blistering in mixed Be/W systems

Jin-Li Cao(曹金利)1, Bing-Ling He(赫丙龄)2, Wei Xiao(肖伟)1,3, Li-Gen Wang(王立根)3   

  1. 1 School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China;
    2 College of Physics and Electronic Engineering, Xinxiang University, Xinxiang 453003, China;
    3 State Key Laboratory of Nonferrous Metals and Processes, General Research Institute for Nonferrous Metals, Beijing 100088, China
  • Received:2017-01-23 Revised:2017-03-23 Online:2017-07-05 Published:2017-07-05
  • Contact: Wei Xiao E-mail:wxiao@ustb.edu.cn
  • Supported by:

    Project supported by the National Magnetic Confinement Fusion Program of China (Grant Nos.2014GB104003 and 2015GB105001) and the National Natural Science Foundation of China (Grant No.51504033).

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摘要：

We have performed first-principles density functional theory calculations to investigate the retention and migration of hydrogen in Be22W, a stable low-W intermetallic compound. The solution energy of interstitial H in Be22W is found to be 0.49 eV lower, while the diffusion barrier, on the other hand, is higher by 0.13 eV compared to those in pure hcp-Be. The higher solubility and lower diffusivity for H atoms make Be22W a potential beneficial secondary phase in hcp-Be to impede the accumulation of H atoms, and hence better resist H blistering. We also find that in Be22W, the attraction between an interstitial H and a beryllium vacancy ranges from 0.34 eV to 1.08 eV, which indicates a weaker trapping for hydrogen than in pure Be. Our calculated results suggest that small size Be22W particles in hcp-Be might serve as the hydrogen trapping centers, hinder hydrogen bubble growth, and improve the resistance to irradiation void swelling, just as dispersed oxide particles in steel do.

关键词: first-principles, hydrogen, Be22W

Abstract:

We have performed first-principles density functional theory calculations to investigate the retention and migration of hydrogen in Be22W, a stable low-W intermetallic compound. The solution energy of interstitial H in Be22W is found to be 0.49 eV lower, while the diffusion barrier, on the other hand, is higher by 0.13 eV compared to those in pure hcp-Be. The higher solubility and lower diffusivity for H atoms make Be22W a potential beneficial secondary phase in hcp-Be to impede the accumulation of H atoms, and hence better resist H blistering. We also find that in Be22W, the attraction between an interstitial H and a beryllium vacancy ranges from 0.34 eV to 1.08 eV, which indicates a weaker trapping for hydrogen than in pure Be. Our calculated results suggest that small size Be22W particles in hcp-Be might serve as the hydrogen trapping centers, hinder hydrogen bubble growth, and improve the resistance to irradiation void swelling, just as dispersed oxide particles in steel do.

Key words: first-principles, hydrogen, Be22W

中图分类号:  (Nucleation and growth)

  • 68.55.A-
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)