We employ a hybrid diffusion- and nucleation-based kinetic Monte Carlo model to elucidate the significant impact of adatom diffusion on incipient surface dislocation nucleation in metal nanowires. We reveal a stress-regulated diffusion mechanism that promotes preferential accumulation of diffusing adatoms near nucleation sites, which explains the experimental observations of strong temperature but weak strain-rate dependence as well as temperature-dependent scatter of the nucleation strength. Furthermore, the model demonstrates that a decreasing rate of adatom diffusion with an increasing strain rate will lead to stress-controlled nucleation being the dominant nucleation mechanism at higher strain rates. Overall, our model offers new mechanistic insights into how surface adatom diffusion directly impacts the incipient defect nucleation process and resulting mechanical properties of metal nanowires.
Keywords: defect nucleation; kinetic Monte Carlo; mechanical deformation; nanostructures; plasticity; surface diffusion.