Theoretical Calculations for Structural, Elastic and Thermodynamic Properties of γTiA1 Under High Pressure

• 来源期刊: 理论物理通讯(英文版)
• 年，卷（期）: 2008,（12）
• 页码范围: 1427-1434
• 页数: 8页
• 语种: 英文

摘要

We investigate the structural and elastic properties of γTiAl under high pressures using the norm-conserving pseudopotentials within the local density approximation (LDA) in the frame of density functional theory. The calculated pressure dependence of the elastic constants is in excellent agreement with the experimentM results. The elastic constants and anisotropy as a function of applied pressure axe presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of γTiAl.