Role of surface on the size-dependent mechanical properties of copper nano-wire under tensile load: A molecular dynamics simulation

Abstract

In this study we have used atomistic simulations to investigate the role of surface on the size-dependent mechanical properties of nano-wires. In particular, we have performed computational investigation on single crystal face-centered cubic copper nano-wires with diameters ranging from 2 to 20nm. The wire axis for all the nano-wires are considered along the [001] direction. Characterization of the initial optimized structures revealed clear differences in interatomic spacing, stress, and potential energy in all the nano-wires. The mechanical properties with respect to wire diameter are evaluated by applying tension along the [001] direction until yielding. We have discussed the stress–strain relationships, Young's modulus, and the variation in potential energy from surface to the center of the wire for all the cases. Our results indicate that the mechanical response (including yield strain, Young's modulus, and resilience) is directly related to the proportion of surface to bulk type atoms present in each nano-wire. Thus the size-dependent mechanical properties of single crystal copper nano-wire within elastic region are attributed to the surface to volume ratio (surface effect). Using the calculated response, we have formulated a mathematical relationship, which predicts the nonlinear correlation between the mechanical properties and the diameter of the wire.