DFT Study of Au3In and Au3In2 Intermetallic Compounds: Structural Stability, Fracture Toughness, Anisotropic Elasticity, and Thermophysical Properties for Advanced Applications

This study systematically explores the structural stability, mechanical properties, elastic anisotropy, fracture toughness, and thermophysical characteristics of Au₃In and Au₃In₂ intermetallic compounds (IMCs) through density functional theory (DFT) simulations. Employing the generalized gradient approximation (GGA) and the Voigt-Reuss-Hill approximation enables precise predictions of polycrystalline elastic behavior, providing critical insights into the intrinsic stability and mechanical anisotropy of these IMCs. Structural optimization identifies the equilibrium lattice parameters and cohesive energies, indicating stronger atomic bonding and superior structural stability in Au₃In relative to Au₃In₂. Elastic constant calculations confirm mechanical stability and reveal pronounced anisotropic elastic behavior; Au₃In exhibits significant stiffness along the [010] crystallographic direction, while Au₃In₂ demonstrates notable stiffness predominantly along the [001] direction. Both Au₃In and Au₃In₂ exhibit ductile characteristics, confirmed by positive Cauchy pressures and elevated bulk-to-shear modulus (<i>K</i>/<i>G</i>) ratios. Fracture toughness analysis further establishes that Au₃In offers greater resistance to crack propagation compared to Au₃In₂, suggesting its suitability in mechanically demanding applications. Thermophysical property evaluations demonstrate that Au₃In possesses higher thermal conductivity, elevated Debye temperature, and superior volumetric heat capacity relative to Au₃In₂, reflecting its enhanced capability for effective thermal management in electronic packaging. Anisotropy assessments, utilizing both universal and Zener anisotropy indices, reveal significantly higher mechanical anisotropy in Au₃In₂, influencing its practical applicability.