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    An energy landscape for carbon network solids

    192472_Binder2.pdf (4.094Mb)
    Access Status
    Open access
    Authors
    Powles, R.
    Marks, Nigel
    Lau, D.
    McCulloch, D.
    McKenzie, D.
    Date
    2013
    Type
    Journal Article
    
    Metadata
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    Citation
    Powles, R.C. and Marks, N.A. and Lau, D.W.M. and McCulloch, D.G. and McKenzie, D.R. 2013. An energy landscape for carbon network solids. Carbon. 63: pp. 416-422.
    Source Title
    Carbon
    DOI
    10.1016/j.carbon.2013.07.002
    ISSN
    00086223
    Remarks

    NOTICE: this is the author’s version of a work that was accepted for publication in Carbon. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Carbon, Vol. 63 (2013). DOI: 10.1016/j.carbon.2013.07.002

    URI
    http://hdl.handle.net/20.500.11937/7094
    Collection
    • Curtin Research Publications
    Abstract

    Carbon network solids show a rich diversity with many distinct structural classes. Transitions between classes can be induced by annealing and mechanical compression, frequently with unexpected results. We have constructed an energy landscape based on atomistic simulations that includes both amorphous and crystalline bonded networks. The landscape, representing a minimum free energy surface, is constructed as a function of density and the degree of crystallinity and is used to explain experimental observations. We use the landscape to explain: (1) why some carbon structures show full recovery from deformation while others deform permanently, (2) why annealing of non-crystalline materials grown in a low pressure pure carbon vapor quenching process always lead ultimately to graphite and not to diamond and (3) why room temperature compression of graphitic carbons leads to a reversible amorphization. The tetrahedrally bonded amorphous structure is predicted to have the lowest free energy at sufficiently high pressures and temperatures and therefore is expected to occur as the endpoint of rapidly quenched shock compression processes of carbon structures.

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