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

doi:10.1088/1674-1056/25/12/126103

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.

Keywords: high-pressure structure elastic properties sound velocities density functional theory

Received: 12 May 2016
Revised: 03 August 2016
Accepted manuscript online:

PACS:	61.50.-f	(Structure of bulk crystals)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	43.35.+d	(Ultrasonics, quantum acoustics, and physical effects of sound)
	31.15.E-

Fund:

Project supported by the Basic and Frontier Technical Research Project of Henan Province, China (Grant No. 152300410228), the University Innovation Team Project in Henan Province, China (Grant No. 15IRTSTHN004), and the Key Scientific Research Project of Higher Education of Henan Province, China (Grant No. 17A140014).

Corresponding Authors: Chen-Ju Wang
E-mail: scu_wcj@163.com

Cite this article:

Jian-Bing Gu(顾建兵), Chen-Ju Wang(王臣菊), Wang-Xi Zhang(张旺玺), Bin Sun(孙斌), Guo-Qun Liu(刘国群), Dan-Dan Liu(刘丹丹), Xiang-Dong Yang(杨向东) High-pressure structure and elastic properties of tantalum single crystal: First principles investigation 2016 Chin. Phys. B 25 126103

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

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