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

T. Vegge, T. Rasmussen, T. Leffers, O.B. Pedersen, K.W. Jacobsen

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    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.
    Original languageEnglish
    JournalPhilosophical Magazine Letters
    Volume81
    Issue number3
    Pages (from-to)137-144
    ISSN0950-0839
    DOIs
    Publication statusPublished - Mar 2001

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