First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal

Abstract

The study attempts to perform a systematical investigation of the thermodynamic, mechanical and electronic properties of orthorhombic Au2Al crystal by using first-principles calculations incorporated with a quasi-harmonic Debye model. In addition, their temperature, hydrostatic pressure and direction dependences are also addressed. The investigation begins with evaluation of the equilibrated lattice constants and elastic constants of Au2Al single crystal. Next, the mechanical features of the single crystal, such as ductile-brittle characteristic and elastic anisotropy, are assessed based on the Cauchy pressures, shear anisotropy factors and directional Young's modulus. Alternatively, the pressure-dependence of polycrystalline mechanical properties of Au2Al, including bulk, shear and Young's moduli, and ductility, brittleness and microhardness characteristics are also estimated. Furthermore, the study also characterizes the temperature-dependence of thermodynamic properties of Au2Al single crystal, namely, Debye temperature and heat capacity. At last, electronic characteristic analysis is carried out to predict the electronic band structures and density of states profiles of the crystal.The calculation results indicate that Au2Al crystal is an elastically anisotropic material at zero pressure and a highly ductile material with low stiffness. In addition, the Young's moduli of the crystal would be markedly enhanced with the increase of the hydrostatic pressure. It is also found that the heat capacity of Au2Al at low temperature strictly sticks to the Debye T3 law.