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    Unphysical nucleation of diamond in the extended cutoff Tersoff potential

    55199.pdf (461.8Kb)
    Access Status
    Open access
    Authors
    Aghajamali, Alireza
    de Tomas, Carla
    Suarez-Martinez, Irene
    Marks, Nigel
    Date
    2018
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Aghajamali, A. and de Tomas, C. and Suarez-Martinez, I. and Marks, N. 2018. Unphysical nucleation of diamond in the extended cutoff Tersoff potential. Molecular Simulation. 44 (2): pp. 164-171.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927022.2017.1355555
    ISSN
    0892-7022
    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/20.500.11937/55118
    Collection
    • Curtin Research Publications
    Abstract

    In simulations of carbon materials it is common practice to view the coefficients of the cutoff function as free parameters which can be optimised according to the system of interest. This work examines a common modification to the widely used Tersoff potential in which the coefficient of the upper cutoff is increased to improve the properties of amorphous carbon. Using molecular dynamics simulations, we show that this so-called extended cutoff Tersoff model leads to nucleation of diamond nanocrystals during annealing of amorphous carbon. By varying the density of the system, and examining the radial distribution function in conjunction with the modified cutoff function, we demonstrate that this behaviour is unphysical, and does not represent a new pathway for synthesising diamond. Viewed from a broader perspective, this observation provides a cautionary tale against altering the parameters of empirical potentials without fully considering the wider implications.

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