Atomistic simulations of jog migration on extended screw dislocations

We have performed large-scale atomistic simulations of the migration of elementary jogs on dissociated screw dislocations in Cu. The local crystalline configurations, transition paths, effective masses, and migration barriers for the jogs are determined using an interatomic potential based on the Effective Medium Theory. The minimum energy path through configuration space and the corresponding transition state energy are obtained using the Nudged Elastic Band path technique. We find very similar migration properties for elementary jogs on the (110){111} octahedral slip systems and the (110){110} non-octahedral slip systems, with energy barriers in the 15–19 meV range.