FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM-Reference-Cited by-同舟云学术

FIRST-PRINCIPLES HIGH-PRESSURE ELASTIC AND THERMODYNAMIC PROPERTIES OF TANTALUM

Published:2011-04-20 Issue:10 Volume:25 Page:1393-1407
ISSN:0217-9792
Container-title:International Journal of Modern Physics B
language:en
Short-container-title:Int. J. Mod. Phys. B

Author:

WU JING-HE¹,ZHAO XIAN-LIN¹,SONG YOU-LIN¹,WU GUO-DONG²

Affiliation:

1. Department of Physics, Henan Institute of Education, Zhengzhou 450046, China

2. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China

Abstract

The all-electron full-potential linearized muffin-tin orbital method, by means of quasi-harmonic Debye model, is applied to investigate the elastic constant and thermodynamic properties of body-centered-cubic tantalum (bcc Ta). The calculated elastic constants of bcc Ta at 0 K is consistent with the previous experimental and theoretical results. Our calculations give the correct trends for the pressure dependence of elastic constants. By using the convenient quasi-harmonic Debye model, we refined the thermal equations of state. The thermal expansivity and some other thermal properties agree well with the previous experimental and theoretical results.

Publisher

World Scientific Pub Co Pte Lt

Subject

Condensed Matter Physics,Statistical and Nonlinear Physics

Link

https://www.worldscientific.com/doi/pdf/10.1142/S0217979211058572

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