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    Molecular dynamics simulation of radiation damage cascades in diamond

    231401_231401.pdf (1.692Mb)
    Access Status
    Open access
    Authors
    Buchan, J.
    Robinson, M.
    Christie, H.
    Roach, D.
    Ross, D.
    Marks, Nigel
    Date
    2015
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Buchan, J. and Robinson, M. and Christie, H. and Roach, D. and Ross, D. and Marks, N. 2015. Molecular dynamics simulation of radiation damage cascades in diamond. Journal of Applied Physics. 117 (24): Article ID 245901.
    Source Title
    Journal of Applied Physics
    DOI
    10.1063/1.4922457
    ISSN
    0021-8979
    School
    Department of Physics and Astronomy
    Remarks

    Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Buchan, J. and Robinson, M. and Christie, H. and Roach, D. and Ross, D. and Marks, N. 2015. Molecular dynamics simulation of radiation damage cascades in diamond. Journal of Applied Physics. 117 (24): Article ID 245901 and may be found at http://scitation.aip.org/content/aip/journal/jap/117/24/10.1063/1.4922457

    URI
    http://hdl.handle.net/20.500.11937/23760
    Collection
    • Curtin Research Publications
    Abstract

    Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%.

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