Lin Song

Pressure Effect on Elastic Constants and Related Properties of Ti3Al Intermetallic Compound: A First-Principles Study

Using first-principles calculations based on density functional theory, the elastic constants and some of the related physical quantities, such as the bulk, shear, and Young’s moduli, Poisson’s ratio, anisotropic factor, acoustic velocity, minimum thermal conductivity, and Debye temperature, are reported in this paper for the hexagonal intermetallic compound Ti3Al. The obtained results are well consistent with the available experimental and theoretical data. The effect of pressure on all studied parameters was investigated. By the mechanical stability criteria under isotropic pressure, it is predicted that the compound is mechanically unstable at pressures above 71.4 GPa. Its ductility, anisotropy, and Debye temperature are enhanced with pressure.

First-Principles Calculations on Structural Property and Anisotropic Elasticity of γ1-Ti4Nb3Al9 under Pressure

The effect of pressure on the structural property and anisotropic elasticity of γ1-Ti4Nb3Al9 phase has been investigated in this paper by using first-principles calculations. The obtained bulk properties at zero pressure are in good agreement with the previous data. The structural property and elastic constants under pressures up to 40 GPa have been obtained. According to the elastic stability conditions under isotropic pressure, the phase is found to be mechanically stable under pressures up to 37.3 GPa. From the obtained elastic constants, the elastic moduli, anisotropic factors and acoustic velocities under different pressures have also been obtained successfully together with minimum thermal conductivities and Debye temperature. It is shown that the ductility of the phase is improved and its anisotropy and Debye temperature are enhanced with increasing the pressure.