A First-Principles Study of the Mechanical and Physical Properties of Ni3Snx Intermetallic Compounds for High-Temperature Power Device Packaging

Ni–Sn intermetallic compound is a highly promising high-temperature packaging material for power devices, and it is very necessary to understand and control the physical and mechanical properties of Ni–Sn intermetallic compounds(IMCs). However, the current research mainly focuses on the rapid preparation of such packaging solder joints, and there is little research on the microstructure, physical and mechanical properties of alloys. In this study, the first-principle and quasi-harmonic Debye models were used to analyze the mechanical characteristics, electronic structure, thermal conductivity, and linear expansion coefficient of three IMCs (Ni3Sn, Ni3Sn2, and Ni3Sn4) of the Ni–Sn system. The results show that Ni3Sn has the highest modulus and fracture toughness and has the best elastic match with Ni. The welded joints of Ni/Ni3Sn/Ni structures can effectively prevent the generation of microcracks under the stress field. They're all mixed-bond compounds, according to the results of electronic structure simulations, and Ni3Sn4 has the most ionic and covalent bonds, so its fracture toughness is the lowest and its anisotropy tendency is the most significant. The thermal conductivity of Ni3Sn is the highest, the linear expansion coefficients of Ni3Sn and Ni3Sn4 are not significantly different, and they match well with the linear expansion coefficients of Ni.