Tensile Deformation Analyses of a Gold Nanowire Using Molecular Dynamics and Parallel Replica Method

Abstract

In order to exploit the potential applications of gold nanowaires, it is important to reveal their mechanical properties. Although Molecular Dynamics (MD) simulations can treat dynamic conformational modifications in atomic scale, the analysis time scale is strictly limited. In this paper, Parallel Replica (PR) method which can extend the analysis time scale is employed to investigate mechanical properties of a gold nanowire at slower strain rates. We performed tensile-loading simulations at wide strain-rate range (1.0×10⁵∼1.0×10¹²s^-1) using MD and PR method, and revealed that the deformation behavior changes depending on the strain rate. Furthermore, we predict the yield strain at practical strain rate based on the transition state theory.