Thermodynamics and elastic properties of Ta from first-principles calculations

doi:10.1088/1674-1056/21/12/127102

Abstract Within the framework of the quasiharmonic approximation, the thermodynamics and elastic properties of Ta, including phonon density of states (DOS), equation of state, linear thermal expansion coefficient, entropy, enthalpy, heat capacity, elastic constants, bulk modulus, shear modulus, Young's modulus, microhardness, and sound velocity, are studied using the first-principles projector-augmented wave method. The vibrational contribution to Helmholtz free energy is evaluated from the first-principles phonon DOS and Debye model. The thermal electronic contribution to Helmholtz free energy is estimated from the integration over the electronic DOS. By comparing the experimental results with the calculation results from the first-principles and Debye model, it is found that the thermodynamic properties of Ta are depicted well by the first-principles. The elastic properties of Ta from the first-principles are consistent with the available experimental data.

Keywords: first-principles Ta thermodynamics Debye model elastic properties

Received: 25 February 2012
Revised: 19 June 2012
Accepted manuscript online:

PACS:	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	05.70.-a	(Thermodynamics)
	81.40.Jj	(Elasticity and anelasticity, stress-strain relations)

Fund: Project supported by the Foundation of Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics and the Science and Research Foundation of Sichuan Educational Committee, China (Grant No. 09ZC048).

Corresponding Authors: Wang Fan-Hou
E-mail: wslypq@126.com

Cite this article:

Li Qiang (李强), Huang Duo-Hui (黄多辉), Cao Qi-Long (曹启龙), Wang Fan-Hou (王藩侯), Cai Ling-Cang (蔡灵仓), Zhang Xiu-Lu (张修路), Jing Fu-Qian (经福谦) Thermodynamics and elastic properties of Ta from first-principles calculations 2012 Chin. Phys. B 21 127102

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