Investigation of solid-state diffusion bonding of Al–Cu interfaces of metal joints using molecular dynamics simulations

Copper–aluminum composites are widely employed in industry to fulfill both engineering requirements and economic factors. It therefore is essential to understand how atomic-scale deformation mechanisms relate to the formation of intermetallic compounds during joining processes. In this study, we investigate different aspects of the kinetics of solid-state diffusion bonding of Al–Cu by using molecular dynamics simulations using both classical interatomic potentials and state-of-the-art neural network interatomic potentials. During joining between the single crystals Cu and Al, the aluminum single crystal experiences plastic deformation, resulting in the creation of dislocation networks. The findings of the research indicate that Guinier–Preston zones occur within nanoseconds at the interface of Cu/Al single crystals. The results indicate that intermetallic compounds Al 2 Cu readily form in the absence of oxides.