Thermodynamics and elastic properties of Ta from first-principles calculations

• Published in: Chinese 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
• Language: English
• 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

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...