期刊
PHILOSOPHICAL MAGAZINE LETTERS
卷 81, 期 3, 页码 137-144出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/09500830010019040
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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.
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