中国物理B ›› 2024, Vol. 33 ›› Issue (11): 116401-116401.doi: 10.1088/1674-1056/ad73b0

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The hcp-bcc transition of Be via anisotropy of modulus and sound velocity

Zhen Yang(杨真)1,2, Jia-Wei Xian(咸家伟)2, Xing-Yu Gao(高兴誉)2,†, Fu-Yang Tian(田付阳)1,‡, and Hai-Feng Song(宋海峰)2   

  1. 1 Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;
    2 National Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • 收稿日期:2024-05-17 修回日期:2024-08-09 接受日期:2024-08-27 出版日期:2024-11-15 发布日期:2024-11-15
  • 基金资助:
    This work was supported by the National Natural Science Foundation of China (Grant Nos. U23A20537, U2230401, and 52371174) and Funding of National Key Laboratory of Computational Physics.

The hcp-bcc transition of Be via anisotropy of modulus and sound velocity

Zhen Yang(杨真)1,2, Jia-Wei Xian(咸家伟)2, Xing-Yu Gao(高兴誉)2,†, Fu-Yang Tian(田付阳)1,‡, and Hai-Feng Song(宋海峰)2   

  1. 1 Institute of Applied Physics, University of Science and Technology Beijing, Beijing 100083, China;
    2 National Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China
  • Received:2024-05-17 Revised:2024-08-09 Accepted:2024-08-27 Online:2024-11-15 Published:2024-11-15
  • Contact: Xing-Yu Gao, Fu-Yang Tian E-mail:gao_xingyu@iapcm.ac.cn;fuyang@ustb.edu.cn
  • Supported by:
    This work was supported by the National Natural Science Foundation of China (Grant Nos. U23A20537, U2230401, and 52371174) and Funding of National Key Laboratory of Computational Physics.

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摘要： Based on ab initio calculations, we utilize the mean-field potential approach with the quantum modification in conjunction with stress-strain relation to investigate the elastic anisotropies and sound velocities of hcp and bcc Be under high-temperature (0-6000 K) and high-pressure (0-500 GPa) conditions. We propose a general definition of anisotropy for elastic moduli and sound velocities. Results suggest that the elastic anisotropy of Be is more significantly influenced by pressure than by temperature. The pressure-induced increase of $c/a$ ratio makes the anisotropy of hcp Be significantly strengthen. Nevertheless, the hcp Be still exhibits smaller anisotropy than bcc Be in terms of elastic moduli and sound velocities. We suggest that measuring the anisotropy in shear sound velocity may be an approach to distinguishing the hcp-bcc phase transition under extreme conditions.

关键词: anisotropy, phase transition, elastic and sound properties, mean-field potential

Abstract: Based on ab initio calculations, we utilize the mean-field potential approach with the quantum modification in conjunction with stress-strain relation to investigate the elastic anisotropies and sound velocities of hcp and bcc Be under high-temperature (0-6000 K) and high-pressure (0-500 GPa) conditions. We propose a general definition of anisotropy for elastic moduli and sound velocities. Results suggest that the elastic anisotropy of Be is more significantly influenced by pressure than by temperature. The pressure-induced increase of $c/a$ ratio makes the anisotropy of hcp Be significantly strengthen. Nevertheless, the hcp Be still exhibits smaller anisotropy than bcc Be in terms of elastic moduli and sound velocities. We suggest that measuring the anisotropy in shear sound velocity may be an approach to distinguishing the hcp-bcc phase transition under extreme conditions.

Key words: anisotropy, phase transition, elastic and sound properties, mean-field potential

中图分类号:  (Specific phase transitions)

  • 64.70.-p
46.25.Hf (Thermoelasticity and electromagnetic elasticity (electroelasticity, magnetoelasticity)) 46.40.-f (Vibrations and mechanical waves) 46.25.Cc (Theoretical studies)