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    Sensitivity of the threshold displacement energy to temperature and time

    Access Status
    Fulltext not available
    Authors
    Robinson, Marc
    Marks, Nigel
    Lumpkin, G.
    Date
    2012
    Type
    Journal Article
    
    Metadata
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    Citation
    Robinson, M. and Marks, N.A. and Lumpkin, G.R. 2012. Sensitivity of the threshold displacement energy to temperature and time. Physical Review B. 86 (13): 134105.
    Source Title
    Physical Review B
    DOI
    10.1103/PhysRevB.86.134105
    ISSN
    10980121
    Remarks

    Copyright © 2012 American Physical Society

    URI
    http://hdl.handle.net/20.500.11937/14051
    Collection
    • Curtin Research Publications
    Abstract

    The impact of temperature and time scale on the threshold displacement energy (Ed ) has been investigated using molecular dynamics simulation. Employing a systematic approach to simulating low energy displacement cascades, defect formation probability has been quantified and precise values of Ed have been calculated at temperatures of 50, 300, 750, and 1200 K. In application to rutile TiO2, the thermal activation of Frenkel pairs at elevated temperatures is found to significantly reduce defect formation probability and cause an increase in the oxygen value of Ed . Relating the high-temperature, picosecond simulations to experimental measurement conditions, we find that thermally activated processes are responsible for discrepancies in values of Ed reported by various techniques. This work establishes that Ed is not an intrinsic material property but depends on the conditions in which it is measured and the context in which it is to be used.

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