High-pressure structure and elastic properties of tantalum single crystal:First principles investigation简

Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the highpressure structure and elastic properties of the cubic Ta by...

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Published in:中国物理B：英文版 2016 (12), p.354-360
Main Author: 顾建兵 王臣菊 张旺玺 孙斌 刘国群 刘丹丹 杨向东
Format: Article
Language:English
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Summary:Since knowledge of the structure and elastic properties of Ta at high pressures is critical for addressing the recent controversies regarding the high-pressure stable phase and elastic properties, we perform a systematical study on the highpressure structure and elastic properties of the cubic Ta by using the first-principles method. Results show that the initial body-centered cubic phase of Ta remains stable even up to 500 GPa and the high-pressure elastic properties are excellently consistent with the available experimental results. Besides, the high-pressure sound velocities of the single- and polycrystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data.
ISSN:1674-1056
2058-3834