A DFT Characterization of Structural, Mechanical, and Thermodynamic Properties of Ag9In4 Binary Intermetallic Compound

Abstract

The intermetallic compounds (IMCs) at the interface between the solder joint and metal bond pad/under bump metallization (UBM) exert a significant impact on the thermal–mechanical behavior of microelectronic packages because of their unique physical properties. In this study, a theoretical investigation of the physical properties, namely structural, mechanical, and thermodynamic properties, of the Ag9In4 IMC was conducted using ab initio density functional theory (DFT) calculations. The calculated equilibrium lattice constants were in good agreement with the literature experimental data. Furthermore, with the calculated elastic constants, we can derive the ductility and brittleness nature, elastic anisotropy, and direction-dependent elastic properties of Ag9In4 through several elastic indices, three-dimensional surface representation, and two-dimensional projections of elastic properties. The calculations inferred that the cubic Ag9In4 IMC confers structural and mechanical stability, ductility, relative low stiffness and hardness, and elastic anisotropy. Finally, the thermodynamic properties, i.e., Debye temperature, heat capacity, and minimum thermal conductivity, were also investigated. Evidently, the low-temperature heat capacity conforms to the Debye heat capacity theory and the high-temperature one complies with the classical Dulong–Petit law.