Atomistic simulations of dislocation activity in Si nanofibers in Al-Si eutectics

Atomistic simulations were used to elucidate the mechanisms of localized plasticity and fracture in Si nanofibers embedded in Al matrix, with uniaxial tensile straining along the fiber axis. The Si nanofibers within the Al matrix exhibited large non-linear elastic strains followed by localized plasticity with the latter accounting for approximately 5 % permanent length increase in the fibers. On the other hand, simulations with aligned Si nanofibers in vacuum (no Al matrix) exhibited elastic deformation only followed by cleavage fracture. Localized plasticity in Si nanofibers is accomplished by gliding of “zonal” partial dislocations with Burgers vector b = a S i 3 〈 112 〉 , which leads to synchronous shear of two shuffle-sets. Local stress concentration in Si nanofibers due to non-screw segments of dislocation loops around fibers triggers yielding in the nanofibers through the activation of dislocation sources at or near the interfaces but only below some critical fiber diameter, highlighting the role of nanoscale refinement in activating plasticity in embedded Si nanofibers in Al matrix. In addition, the kinetic barriers associated with the glide of edge/screw zonal dislocation in the perfect crystal and twinned crystal are computed using climbing-image nudge elastic band method. A higher mobility of the zonal dislocation in the twinned crystal suggests that twin boundaries can assist in dislocation glide parallel to the boundary. On the other hand, a nano-crack is nucleated at the interaction position of a glide partial dislocation with an intersecting growth twin boundary suggesting that intersecting twins serve to block glide and provide sites for crack nucleation.