Insight into the improvement of service performance of Sn/Cu solder joint by Pt doping in Cu6Sn5 interfacial intermetallic compound

The effects of Pt doping on the mechanical properties of (Cu,Pt)6Sn5 interfacial intermetallic compound (IMC), bonding properties of the (Cu,Pt)6Sn5/Cu interface, and growth behavior of (Cu,Pt)6Sn5 IMC during the aging stage were investigated using first-principles calculations. The results indicate that Pt doping improves both the deformation resistance and ductility of the (Cu,Pt)6Sn5 phase, and that Cu2Pt4Sn5 demonstrates the highest ductility, as indicated by the maximum B/G value (3.14) and Poisson’s ratio (0.356). This phenomenon can be attributed to the smallest standard deviation of the charge density of 0.097 e/Å3. Comparisons of the interfacial work of adhesion and tensile strength of the Cu2Pt4Sn5/Cu and Cu6Sn5/Cu interfaces show that Pt doping enhances interfacial atomic interaction. Based on semi-classical Boltzmann theory, the electrical conductivity of the Cu2Pt4Sn5/Cu interface is smaller than that of the Cu6Sn5/Cu interface, with an amplitude of 9.26%, owing to the enhanced electron localization after Pt doping and resulting in a slight increase in the service temperature. Nevertheless, Pt doping still significantly suppresses the diffusion of Cu atoms, as evidenced by the millions of times reduction in the diffusion coefficient of Cu atoms across the Cu2Pt4Sn5/Cu interface compared to that across the Cu6Sn5/Cu interface because of the latter interface’s larger diffusion activation energy (3.52 eV > 2.08 eV), which was investigated by climbing image nudged elastic band methods. Therefore, Pt doping not only strengthens the mechanical properties of the (Cu,Pt)6Sn5 phase and improves the bonding strength of the (Cu,Pt)6Sn5/Cu interface, but also suppresses the growth of IMC during the aging stage, playing a positive role in obtaining a highly reliable Sn/Cu solder joint.