中国物理B ›› 2017, Vol. 26 ›› Issue (10): 106103-106103.doi: 10.1088/1674-1056/26/10/106103

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

Stability and mechanical properties of various Hf-H phases:A density-functional theory study

Wei Xiao(肖伟), Lu Sun(孙璐), Shu-Hui Huang(黄树晖), Jian-Wei Wang(王建伟), Lei Cheng(程磊), Li-Gen Wang(王立根)   

  1. 1. General Research Institute for Nonferrous Metals, Beijing 100088, China;
    2. University of Science and Technology Beijing, Beijing 100083, China
  • 收稿日期:2017-05-10 修回日期:2017-07-10 出版日期:2017-10-05 发布日期:2017-10-05
  • 通讯作者: Li-Gen Wang E-mail:lg_wang1@yahoo.com
  • 基金资助:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 51401030 and 51504033).

Stability and mechanical properties of various Hf-H phases:A density-functional theory study

Wei Xiao(肖伟)1,2, Lu Sun(孙璐)1, Shu-Hui Huang(黄树晖)1, Jian-Wei Wang(王建伟)1, Lei Cheng(程磊)1, Li-Gen Wang(王立根)1   

  1. 1. General Research Institute for Nonferrous Metals, Beijing 100088, China;
    2. University of Science and Technology Beijing, Beijing 100083, China
  • Received:2017-05-10 Revised:2017-07-10 Online:2017-10-05 Published:2017-10-05
  • Contact: Li-Gen Wang E-mail:lg_wang1@yahoo.com
  • Supported by:

    Project supported by the National Natural Science Foundation of China (Grant Nos. 51401030 and 51504033).

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摘要：

We performe first-principles density functional theory calculations to investigate the stability and mechanical properties of various HfHx (0 ≤ x ≤ 1) phases. For pure Hf phases, the calculated results show that the HCP and FCC phases are mechanically stable, while the BCC phase is unstable at 0 K. Also, as for various HfHx phases, we find that H location and concentration could have a significant effect on their stability and mechanical properties. When 0 ≤ x ≤ 0.25, the HCP phases with H at (tetrahedral) T sites are energetically most stable among various phases. The FCC and BCC phases with H at T sites turn to be relatively more favorable than the HCP phase when H concentration is higher than 0.25. Furthermore, our calculated results indicate that the H solution in Hf can largely affect their mechanical properties such as the bulk moduli (B) and shear moduli (G).

关键词: first-principles, hafnium, hydrogen

Abstract:

We performe first-principles density functional theory calculations to investigate the stability and mechanical properties of various HfHx (0 ≤ x ≤ 1) phases. For pure Hf phases, the calculated results show that the HCP and FCC phases are mechanically stable, while the BCC phase is unstable at 0 K. Also, as for various HfHx phases, we find that H location and concentration could have a significant effect on their stability and mechanical properties. When 0 ≤ x ≤ 0.25, the HCP phases with H at (tetrahedral) T sites are energetically most stable among various phases. The FCC and BCC phases with H at T sites turn to be relatively more favorable than the HCP phase when H concentration is higher than 0.25. Furthermore, our calculated results indicate that the H solution in Hf can largely affect their mechanical properties such as the bulk moduli (B) and shear moduli (G).

Key words: first-principles, hafnium, hydrogen

中图分类号:  (Metals and alloys)

  • 61.82.Bg
62.20.-x (Mechanical properties of solids) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations)