Abstract
AbstractTransition pathway sampling was carried out for homogeneous dislocation nucleation in perfect crystal Si. The sampling algorithm employed was Nudged Elastic Band method. Results obtained were compared with corresponding results for Cu. The stress and activation barrier ranges were found to be much higher for Si than those reported for Cu. The results also showed that while for lower values of resolved shear stress the dislocation embryo approaches that of a perfect dislocation, for higher resolved shear stress values the embryo is far from perfect. That is, the shear displacement of most particles is considerably less than the Burger’s vector. This investigation also demonstrated for the first time that Athermal shear stress for homogeneous dislocation nucleation in Si does not exist, as the crystal undergoes twinning at such high stresses.
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