The effects of boundary conditions on studies of dislocation cores were examined, using the 90° partial dislocation in Si as an illustration. The relative stability of 2 possible

reconstructions of the core were explored using periodic super-cell calculations and cylindrical boundary conditions and the results compared. It was argued that the stable core structure depends systematically on the stress field experienced by the dislocation, and that this dependence could be quantified effectively using a combination of periodic super-cells and elasticity theory.

Boundary Conditions for Dislocation Core Structure Studies - Application to the 90° Partial Dislocation in Silicon. K.Lin, D.C.Chrzan: Materials Science and Engineering A, 2001, 319-321, 115-8