Thermodynamics and elastic properties of Ta from first-principles calculations

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 modul...

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Published inChinese physics B Vol. 21; no. 12; pp. 412 - 419
Main Author 李强 黄多辉 曹启龙 王藩候 蔡灵仓 张修路 经福谦
Format Journal Article
LanguageEnglish
Published 01.12.2012
Subjects
Debye模型
Density of states
DOS
Elastic constants
Electronics
Free energy
Mathematical models
Phonons
Tantalum
Thermal expansion
Thermodynamics
实验数据
弹性性质
热力学性质
状态方程
第一原理计算
线性热膨胀系数
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Summary: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 the 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 the 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.
Bibliography: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 the 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 the 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.
11-5639/O4
first-principles, Ta, thermodynamics, Debye model, elastic properties
Li Qiang, Huang Duo-Hui, Cao Qi-Long, Wang Fan-Hou, Cai Ling-Cang, Zhang Xiu-Lu, and Jing Fu-Qian a） Computational Physics Key Laboratory of Sichuan Province, Vibin 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
ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/21/12/127102