Impact of atomic-scale surface morphology on the size-dependent yield stress of gold nanoparticles

Size-dependent mechanical properties have been revealed for nanowires, nanopillars and nanoparticles. On the surfaces of these nanosized elements, discrete atomic-scale steps will be naturally generated, however their impact on the mechanical properties and deformation has seldom been a concern. In this paper, large-scale molecular dynamics simulations are conducted to calculate the yield stress of gold nanoparticles under compression. In addition to absolute particle size, atomic-scale surface morphology induces significant fluctuation of the yield stress. An analytical relation is advanced to predict the yield stress of nanoparticles accounting for the influence of both size and surface morphology, which agrees well with atomic simulations. This study illuminates an important mechanism in nanosized elements, atomic-scale surface steps.