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,… Click to show full abstract
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.
Journal Title: Materials
Year Published: 2018
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