Onset of ductility and brittleness in silicon nanowires mediated by dislocation nucleation

Abstract

Most studies show that materials at the nano-scale have different mechanical properties than in the bulk state. Semiconductors like silicon and germanium are brittle in the bulk state, but when their size is reduced to the nano-scale they appear to be ductile. Under tensile loading, we performed molecular dynamics simulations on silicon crystalline nanowires of different lengths. We present the details of the obtained mechanisms that led to ductility and brittleness. In the case of ductility, dislocation nucleation was observed with a signature of surface step formation on the surface and in the case of brittleness a cavity was formed after the distinct formation of a wedge-like shape on the surface. Interestingly, a common mechanism taking place behind ductility and brittleness is dislocation nucleation. We believe that the observed mechanisms reveal interesting information for understanding and explaining the size dependent brittle to ductile transition.