Surface bonding is an essential step in device manufacturing and assembly, providing mechanical support, heat transfer, and electrical integration. Molecular dynamics simulations of surface bonding and debonding failure of copper nanocones are conducted to investigate the underlying adhesive mechanism of nanocones and the effects of separation distance, contact length, temperature, and size of the cones. It is found that van der Waals interactions and surface atom diffusion simultaneously contribute to bonding strength, and different adhesive mechanisms play a main role in different regimes. The results reveal that increasing contact length and decreasing separation distance can simultaneously contribute to increasing bonding strength. Furthermore, our simulations indicate that a higher temperature promotes diffusion across the interface so that subsequent cooling results in better adhesion when compared with cold bonding at the same lower temperature. It also reveals that maximum bonding strength was obtained when the cone angle was around 53°. These findings are useful in designing advanced metallic bonding processes at low temperatures and pressure with tenable performance.
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