Atomic-scale simulations were made of the cross-slip of screw dislocations. These simulated jog-free dislocations as well as various types of jogged screw dislocation. Minimum-energy paths and the corresponding transition-state energies were obtained by using the nudged elastic-band path technique. Low barriers and effective masses were found for conservative motion, along the dislocations, of elementary jogs on both ordinary {111}<110> and non-octahedral {110}<110> slip systems. The jogs were found to be constricted, and therefore effectively acted as pre-existing constrictions. The predicted cross-slip activation energy was thus markedly reduced, and yielded values which were in agreement with experiment.

Atomistic Simulations of Cross-Slip of Jogged Screw Dislocations in Copper. T.Vegge, T.Rasmussen, T.Leffers, O.B.Pedersen, K.W.Jacobsen: Philosophical Magazine Letters, 2001, 81[3], 137-44