Anomalous surface states modify the sizedependent mechanical properties and fracture of silica nanowires

摘要

Molecular dynamics simulations of amorphous silica nanowires under tension were analyzed for size and surface stress effects on mechanical properties and for structural modifications via bond angle distributions. Their fracture behavior was also investigated beyond the elastic limit. The Young's moduli of silica nanowires were predicted to be about 75–100 GPa, depending on the nanowire size. The ultimate strength was calculated to be ~10 GPa, depending on the diameter, which is in excellent agreement with the experiments. The dependence of the Young's modulus on nanowire diameter is explained in terms of surface compressive stress effects. The fracture behavior of nanowires was also found to be influenced by surface compressive stresses. Bond angle distribution analysis of various nanowires reveals significant compressive surface states, as evidenced by the appearance of a secondary peak in the Si-O-Si bond angle distribution at ~97°, which is absent in bulk silica. The strain rate was found to have a negligible effect on the Young's modulus of the silica nanowires, but it has a critical role in determining their fracture mode.