Structural and elastic properties of γTiAl under high pressure from electronic structure calculations

Abstract

We have investigated 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 experimental results. The elastic constants and anisotropy as a function of applied pressure are presented. Through the quasi-harmonic Debye model, we also investigate the thermodynamic properties of γTiAl.