Calculation of Mechanical Properties, Electronic Properties, and Thermodynamic Properties of AuAl Crystal: First‐Principles Calculation

Abstract

The structural stability, elastic properties, electronic properties, and thermodynamic property (Debye temperature) of AuAl intermetallic compound (IMC) are systematically investigated using first‐principles calculations based on density functional theory. The elastic constants, elastic moduli (including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio) and Vickers hardness, the density of states, and Debye temperature of AuAl under hydrostatic pressure are calculated. The calculation results show that AuAl is an elastic anisotropic material with low rigidity and high toughness under zero pressure. Under hydrostatic pressure, the anisotropy index decreases while the hardness and Debye temperature increase. The research in this paper provides a theoretical basis for the study of the properties of bonding gold wire intermetallics.