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    Graphitization of amorphous carbons: A comparative study of interatomic potentials

    244395.pdf (3.655Mb)
    Access Status
    Open access
    Authors
    de Tomas, Carla
    Suarez-Martinez, Irene
    Marks, Nigel
    Date
    2016
    Type
    Journal Article
    
    Metadata
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    Citation
    de Tomas, C. and Suarez-Martinez, I. and Marks, N. 2016. Graphitization of amorphous carbons: A comparative study of interatomic potentials. Carbon. 109: pp. 681-693.
    Source Title
    Carbon
    DOI
    10.1016/j.carbon.2016.08.024
    ISSN
    0008-6223
    School
    Department of Physics and Astronomy
    Funding and Sponsorship
    http://purl.org/au-research/grants/arc/DP150103487
    http://purl.org/au-research/grants/arc/FT140100191
    URI
    http://hdl.handle.net/20.500.11937/21109
    Collection
    • Curtin Research Publications
    Abstract

    We perform a comparative study of six common carbon interatomic potentials: Tersoff, REBO-II, ReaxFF, EDIP, LCBOP-I and COMB3. To ensure fair comparison, all the potentials are used as implemented in the molecular dynamics package LAMMPS. Using the liquid quenching method we generate amorphous carbons at different densities, and subsequently anneal at high temperature. The amorphous carbon system provides a critical test of the transferability of the potential, while the annealing simulations illustrate the graphitization process and test bond-making and -breaking. A wide spread of behavior is seen across the six potentials, with quantities such as sp2 fraction, radial distribution function, morphology, ring statistics, and 002 reflection intensity differing considerably. While none of the potentials is perfect, some perform particularly poorly. The lack of transferability can be traced to the details of the functional form, suggesting future directions in the development of carbon potentials.

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