High-pressure structure and elastic properties of tantalum single crystal:First principles investigation |
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| Affiliation: | 1. School of Materials and Chemical Engineering, Zhongyuan University of Technology, Zhengzhou 450007, China;
2. College of Science, Zhongyuan University of Technology, Zhengzhou 450007, China;
3. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China |
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| Abstract: | 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. |
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| Keywords: | high-pressure structure elastic properties sound velocities density functional theory |
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