Nanowire Stretching by Non-Equilibrium Molecular Dynamics

Abstract

© 2017 The Authors. Non-equilibrium Molecular Dynamics (NEMD) simulations of a stretchedLennard-Jones (LJ) model single crystal nanowire with square cross-sectionare carried out. The microstructural and mechanical properties are examinedas a function of strain and strain rate. The instantaneous Poisson’s ratio andYoung’s modulus are shown to be strongly time (strain) dependent from thestart of the pulling process. The structural transformation as a result ofstraining initially involves the (100) layers moving further apart and thenslipping at ca. 45owhen the shear slip stress along that direction is about1% of the shear modulus, which is typical of plastic deformation of noblegas solid crystals, and in accordance with Schmid’s law.