Atomistic simulations of effects of nanostructure on bonding mechanism and mechanical response of direct bonding of (111)-oriented nanotwinned Cu

Abstract

Low-temperature, low-pressure Cu-to-Cu direct bonding technology is a promising solution for next-generation high-density interconnects. Previous studies have shown that many properties of nanomaterials are determined by their structural characteristics. Therefore, the effect of the nanostructure (i.e., twin crystal and twin boundary, TB, sizes) on the bonding mechanism and mechanical response of the direct bonding of (111)-oriented nanotwinned Cu (NT-Cu) is studied using molecular dynamics simulations, where TB size means the TB layer thickness in terms of the number of atoms. The simulation results show that NT-Cu with extremely small twin crystals (e.g., 0.625 nm) have poor diffusivity. The number of dislocations induced by plastic deformation increases with increasing twin crystal size during stretching processes, degrading mechanical strength. The strain hardening of bonded NT-Cu with extremely small twin crystals (e.g., 0.625 nm) is dominated by the strong barrier created by a high density of TBs, whereas that with twin crystal sizes of 2.5–10 nm is dominated by dislocation–TB and dislocation–grain boundary interactions. Bonded NT-Cu with 2–6 atoms per TB layer exhibits softening at initial plastic deformation due to the onset of partial collapse of TBs; however, the strength then significantly increases with a further increase in strain due to strain hardening.