Author： Vegge T. Rasmussen T. Leffers T. Pedersen O. B. Jacobsen K. W.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3036
Source： Philosophical Magazine Letters, Vol.81, Iss.3, 2001-03, pp. : 137-144
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Abstract
We have performed atomic-scale 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 nonoctahedral {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.
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