Molecular statics simulations of buckling and yielding of gold nanowires deformed in axial compression

Abstract

We use molecular statics simulations with the embedded atom method potential to delineate yielding (material instability) and buckling (structural instability) in gold nanowires deformed axially in compression. It is found that both local (stacking faults) and global instabilities occur when the gold nanowire yields but only global instabilities occur when the nanowire buckles. Furthermore strong surface effects reorient the lattice structure which significantly increases Young’s modulus in the axial direction and cause a nanowire of relatively small slenderness ratio (e.g., 14) to buckle. Upon complete unloading of the nanowires, the average axial stress and the total potential energy revert to their values in the reference configuration for the nanowires that buckled but not for the one that yielded.