Multi-particle molecular dynamics simulation: shell thickness effects on sintering process of Cu-Ag core-shell nanoparticles

As a substitute for pure silver nanoparticles, Cu-Ag core-shell nanoparticles (CS NPs) have received significant attention in the fields of electronic packaging and conductive inks. Shell thickness is one of the important factors affecting the sintering performance of CS NPs. In this work, we conduct a multi-particle molecular dynamics simulation to investigate the shell thickness effects on the sintering process of Cu-Ag CS NPs at different temperatures. The results show that the less the shell thickness, the lower the potential energy decrease during sintering. This study mainly involves two sintering mechanisms, plastic deformation mechanism, and diffusion mechanism. During the sintering process, the contribution of the plastic deformation mechanism decrease with the layer thickness decreases. As for the diffusion mechanism, the self-diffusion coefficient at 500 K is much lower than that at higher temperatures. However, the slow diffusion can increase the densification by filling the pores generated in the initial stage of sintering. The self-diffusion coefficient of surface atoms increases as the shell thickness decreases. The decrease of shell thickness can produce more lattice mismatches at the core-shell interface, which hinders crystallization during the sintering process. And we found more amorphous Ag atoms at the sintering neck. A higher sintering temperature can induce the diffusion of Cu atom near the core-shell interface, especially for the particle with thinner shell thickness. Some diffused Cu atoms were found in the neck area of sintered CS NP of Ag5Cu3.5 and Ag5Cu4 at 700 K. Moreover, the sintered neck partly composed of Cu atoms was observed in sintered Ag5Cu4 CS NPs at 900 K.