Atomistic Determination of Cross-Slip Pathway and Energetics

The mechanism for cross slip of a screw dislocation in Cu is determined by atomistic simulations that only presume the initial and final states of the process. The dissociated dislocation constricts in the primary plane and redissociates into the cross-slip plane while still partly in the primary plane. The transition state and activation energy for cross slip as well as the energies of the involved dislocation constrictions are determined. One constriction has a negative energy compared to parallel partials. The energy vs splitting width for recombination of parallel partials into a perfect dislocation is determined. The breakdown of linear elasticity theory for small splitting widths is studied.