Atomistic simulations of cross-slip of jogged screw dislocations in copper

We have performed atomic-scare simulations of cross-slip processes of screw dislocations in copper, simulating jog-free dislocations as well as different types of jogged screw dislocations. Minimum-energy paths and corresponding transition state energies are obtained using the nudged-elastic-band path technique. We find low barriers and effective masses for the conservative motion along the dislocations of elementary jogs on both ordinary {111}[110] and non-octahedral {110}[110] slip systems. The jogs are found to be constricted and therefore effectively act as pre-existing constrictions; the cross-slip activation energy is thereby dramatically reduced, yielding values in agreement with experiment.