Atomistic modeling of dislocation activity in nanoindented GaAs

The mechanical behavior of GaAs was investigated by nanoindentation with the aid of molecular dynamics (MD) analysis based on the Tersoff potential. Particular attention was devoted to the evolution characterization of dislocation activity during deformation. The transition from elasticto- plastic deformation behavior was clearly observed as a sudden displacement excursion occurring during the load–displacement curves of larger loads (single pop-in), faster impact velocity and higher temperature (multiple pop-ins). Even for an ultra-small penetration depth (<3 nm), the MD simulation shows that GaAs deforms plastically and a good description is given in the results. The plastic deformation occurs due to the anticipated change in the twinning and/or dislocation motion. Dislocation nucleations occurred inside the material near the top of the surface and generated loops in the {1 1 1} slip planes. The MD analysis of the deformation behavior shows an agreement with that of previous atomic force microscopy (AFM) and transmission electron microscopy (TEM) experiments.