Insight into the shell-dependent sintering behavior of Cu-Ag core-shell nanoparticle from molecular dynamics simulation

ZH Zhang and SZ Li and Y Liu, JOURNAL OF MATERIALS SCIENCE, 58, 13059-13079 (2023).

DOI: 10.1007/s10853-023-08763-2

Understanding the mechanisms behind sintering Cu-Ag core-shell nanoparticles can help us optimize the sintering process parameters and design the core-shell structure to achieve the desired sintering structure. In this paper, we employed molecular dynamics simulations to investigate the sintering behaviors and mechanisms of CS NPs, taking into account the effects of shell thickness, particle size, and temperature. Our results revealed that dislocation loops in Cu-Ag CS NPs played a crucial role in sintering by emitting dislocations that facilitated crystal evolution, thereby reducing the number of amorphous structures. The state of dislocation loops could be controlled by shell thickness and NP size. As the shell thickness decreased to 0.5 nm, the structure of the dislocation loops could not be generated due to the extremely chaotic and thin Ag atoms. Furthermore, for NPs of the same size, the CS NP with a 0.5-nm shell thickness was the most active. Despite the neck not consisting of a Cu core, the Cu core, particularly its interface, could still participate in the sintering process. At 900 K, limited interface diffusion could be activated.

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