1. High-pressure structure and elastic properties of tantalum single crystal: First principles investigation
- Author
-
Bin Sun, Wang-Xi Zhang, Jianbing Gu, Dandan Liu, Chenju Wang, Xiang-Dong Yang, and Guo-Qun Liu
- Subjects
Materials science ,Refractory metals ,Structure (category theory) ,Tantalum ,General Physics and Astronomy ,Thermodynamics ,chemistry.chemical_element ,02 engineering and technology ,Crystal structure ,021001 nanoscience & nanotechnology ,01 natural sciences ,Transition metal ,chemistry ,Phase (matter) ,0103 physical sciences ,Elasticity (economics) ,010306 general physics ,0210 nano-technology ,Single crystal - 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 high-pressure 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 poly-crystals Ta are also calculated based on the elastic constants, and the predications exhibit good agreement with the existing experimental data.
- Published
- 2016