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    Many-Body Potential for Point Defect Clusters in Fe-C Alloys

    20292_downloaded_stream_280.pdf (156.6Kb)
    Access Status
    Open access
    Authors
    Lau, T.
    Forst, C.
    Lin, X.
    Gale, Julian
    Yip, S.
    Van Vliet, K.
    Date
    2007
    Type
    Journal Article
    
    Metadata
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    Citation
    Lau, Timothy T. and Forst, Clemens J. and Lin, Xi and Gale, Julian D. and Yip, Sidney and Van Vliet, Krystyn J. 2007. Many-Body Potential for Point Defect Clusters in Fe-C Alloys. Physical Review Letters. 98 (21):215501 [4 pp.]
    Source Title
    Physical Review Letters
    DOI
    10.1103/PhysRevLett.98.215501
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    Copyright © 2007 by the American Physical Society

    URI
    http://hdl.handle.net/20.500.11937/4289
    Collection
    • Curtin Research Publications
    Abstract

    Modeling the consequences of crystalline defects requires efficient interaction sampling. Empirical potentials can identify relevant pathways if the energetics and configurations of competing defects are captured. Here, we develop such a potential for an alloy of arbitrary point defect concentration, body-centered cubic -aFe supersaturated in C. This potential successfully calculates energetically favored defects, and predicts formation energies and configurations of multicarbon-multivacancy clusters that were not attainable with existing potentials or identified previously via ab initio methods.

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