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

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.