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. General Research Institute for Nonferrous Metals, Beijing 100088, China;
2. University of Science and Technology Beijing, Beijing 100083, China
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. General Research Institute for Nonferrous Metals, Beijing 100088, China;
2. University of Science and Technology Beijing, Beijing 100083, China
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).
中图分类号: (Metals and alloys)
- 61.82.Bg