Molecular Dynamics Study of the Sintering Behavior and Mechanical Properties of Cu@Ag Core–Shell Nanoparticle Solder Paste

Silver-coated copper (Cu@Ag) core–shell nanoparticles are promising interconnect materials for electronic packaging due to their high conductivity, oxidation resistance, and reduced use of precious metals. However, the key factors governing their sintering behavior and mechanical performance are not fully understood. In this study, molecular dynamics simulations were performed to examine the effects of sintering pressure (300–700 MPa), temperature (500–700 K), particle size, and silver shell thickness on atomic diffusion, microstructural evolution, and mechanical properties. Results show that higher pressure improves particle contact, accelerates densification, and strengthens interfacial bonding, with optimal performance achieved at 600–700 MPa. Elevated temperatures enhance atomic mobility, promoting neck growth and pore elimination, with the most active diffusion observed between 650 K and 700 K. Particle size and shell thickness also affect sintering: the Ag6Cu3 configuration exhibits the highest atomic mobility and a balanced combination of strength and ductility. Moderately thick silver shells facilitate surface diffusion and interfacial interdiffusion, while mechanisms such as the Kirkendall effect and local plastic relaxation reduce defect density, yielding stable sintered structures. These findings provide atomic-scale insights into the sintering mechanisms of Cu@Ag nanoparticle solder pastes and offer guidance for optimizing processing parameters in high-performance electronic packaging applications.