| Summary: | Fractured GaAs nanowires (NWs) with a zinc-blende structure can spontaneously self-heal throughout Ga–As re-bonding at fracture sites. In this paper, a systematic molecular dynamics study has been made with focus on the influence of lateral dimensions of GaAs NWs, multiple fractures and atomistic diffusion on the self-healing process. The results show that, as the lateral dimension increases from 2.31 to 9.23 nm, GaAs NWs lose their 46.0% capacity of self-healing. After 24 repeated cycles of fracture, the restored tensile strength of a NW reduces by 64.4%. Atomistic diffusion enhances the healing efficiency by eliminating mismatch of atoms.
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