Chin. Phys. B ›› 2012, Vol. 21 ›› Issue (12): 127102-127102.doi: 10.1088/1674-1056/21/12/127102

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Thermodynamics and elastic properties of Ta from first-principles calculations

李强, 黄多辉, 曹启龙, 王藩侯, 蔡灵仓, 张修路, 经福谦   

  1. a Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, China;
    b Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics and the Science, Mianyang 621900, China
  • 收稿日期:2012-02-25 修回日期:2012-06-19 出版日期:2012-11-01 发布日期:2012-11-01
  • 基金资助:
    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).

Thermodynamics and elastic properties of Ta from first-principles calculations

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)   

  1. a Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644000, China;
    b Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics and the Science, Mianyang 621900, China
  • Received:2012-02-25 Revised:2012-06-19 Online:2012-11-01 Published:2012-11-01
  • Contact: Wang Fan-Hou E-mail:wslypq@126.com
  • Supported by:
    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).

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摘要： 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.

关键词: first-principles, Ta, thermodynamics, Debye model, elastic properties

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.

Key words: first-principles, Ta, thermodynamics, Debye model, elastic properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
05.70.-a (Thermodynamics) 81.40.Jj (Elasticity and anelasticity, stress-strain relations)