AbstractMotivated by recent theoretical and experimental progress, large-scale atomistic simulations are performed to study plastic deformation in sub-micron thin films. The studies reveal that stresses are relaxed by material transport from the surface into the grain boundary. This leads to the formation of a novel defect identified as diffusion wedge. Eventually, a crack-like stress field develops because the tractions along the grain boundary relax, but the adhesion of the film to the substrate prohibits strain relaxation close to the interface. This causes nucleation of unexpected parallel glide dislocations at the grain boundary-substrate interface, for which no driving force exists in the overall biaxial stress field. The observation of parallel glide dislocations in molecular dynamics studies closes the theory-experiment-simulation linkage. In this study, we also compare the nucleation of dislocations from a diffusion wedge with nucleation from a crack. Further, we present preliminary results of modeling constrained diffusional creep using discrete dislocation dynamics simulations.
Local built-in potential on grain boundary of Cu(In,Ga)Se2 thin films