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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(咸佳伟)2, Xing-Yu Gao(高兴誉)2,†, Fu-Yang Tian(田付阳)1,‡, and Hai-Feng Song(宋海峰)2 |
1 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 |
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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.
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Received: 17 May 2024
Revised: 09 August 2024
Accepted manuscript online: 27 August 2024
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PACS:
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64.70.-p
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(Specific phase transitions)
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46.25.Hf
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(Thermoelasticity and electromagnetic elasticity (electroelasticity, magnetoelasticity))
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46.40.-f
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(Vibrations and mechanical waves)
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46.25.Cc
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(Theoretical studies)
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| Fund: 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. |
Corresponding Authors:
Xing-Yu Gao, Fu-Yang Tian
E-mail: gao_xingyu@iapcm.ac.cn;fuyang@ustb.edu.cn
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Cite this article:
Zhen Yang(杨真), Jia-Wei Xian(咸佳伟), Xing-Yu Gao(高兴誉), Fu-Yang Tian(田付阳), and Hai-Feng Song(宋海峰) The hcp-bcc transition of Be via anisotropy of modulus and sound velocity 2024 Chin. Phys. B 33 116401
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