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    Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals

    241921_241921.pdf (1.595Mb)
    Access Status
    Open access
    Authors
    Olson, I.
    Shtukenberg, A.
    Hakobyan, G.
    Rohl, Andrew
    Raiteri, Paolo
    Ward, M.
    Kahr, B.
    Date
    2016
    Type
    Journal Article
    
    Metadata
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    Citation
    Olson, I. and Shtukenberg, A. and Hakobyan, G. and Rohl, A. and Raiteri, P. and Ward, M. and Kahr, B. 2016. Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals. The Journal of Physical Chemistry Letters. 7 (16): pp. 3112-3117.
    Source Title
    The Journal of Physical Chemistry Letters
    DOI
    10.1021/acs.jpclett.6b01459
    School
    Nanochemistry Research Institute
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP140101776
    http://purl.org/au-research/grants/arc/FT130100463
    Remarks

    This research was supported under Australian Research Council grants FT130100463 and DP140101776

    URI
    http://hdl.handle.net/20.500.11937/40005
    Collection
    • Curtin Research Publications
    Abstract

    Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals.

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