Stability and mobility of self-interstitial atoms and their clusters in Fe-Cr alloys: an atomic-level study

Dmitry Terentyev, Lorenzo Malerba, Peter Klaver, Pär Olsson, Giovanni Bonny

    Research outputpeer-review

    Abstract

    We used DFT calculations and a recently developed empirical potential for FeCr to study in detail the stability and mobility of single-SIA and SIA clusters in FeCr alloys of different concentrations, up to 15%Cr. We show that the presence of Cr creates local trapping configurations that can significantly reduce the mobility of single SIA and SIA clusters, thereby explaining a number of experimental observations. The obtained results provide quantitative estimates of this effect for different FeCr compositions.
    Original languageEnglish
    Title of host publicationJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
    Place of PublicationLaGrange Park, IL, United States
    StatePublished - Apr 2007
    EventJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications - Monterey, CA
    Duration: 15 Apr 200719 Apr 2007

    Conference

    ConferenceJoint International Topical Meeting on Mathematics & Computation and Supercomputing in Nuclear Applications
    Country/TerritoryUnited States
    CityMonterey, CA
    Period2007-04-152007-04-19

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