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    Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide

    Access Status
    Fulltext not available
    Authors
    Ngoepe, P.
    Ntoahae, P.
    Mangwejane, S.
    Sithole, H.
    Parker, S.
    Wright, Kathleen
    de Leeuw, N.
    Date
    2005
    Type
    Journal Article
    
    Metadata
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    Citation
    Ngoepe, P. and Ntoahae, P. and Mangwejane, S. and Sithole, H. and Parker, S. and Wright, K. and de Leeuw, N. 2005. Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide. South African Journal of Science. 101: pp. 480-483.
    Source Title
    South African Journal of Science
    ISSN
    00382353
    URI
    http://hdl.handle.net/20.500.11937/46869
    Collection
    • Curtin Research Publications
    Abstract

    Interatomic potential parameters have been derived at simulated temperatures of 0 K and 300 K to model pyrite FeS2. The predicted pyrite structures are within 1% of those determined experimentally, while the calculated bulk modulus is within 7%. The model is also able to simulate the properties of marcasite, even though no data for this phase were included in the fitting procedure. There is almost no difference in results obtained for pyrite using the two potential sets; however, when used to model FeS2 marcasite, the potential fitted at 0 K performs better. The potentials have also been used to study the high-pressure behaviour of pyrite up to 44 GPa. The calculated equation of state gives good agreement with experiment and shows that the Fe–S bonds shorten more rapidly that the S–S dimer bonds. The behaviour of marcasite at high pressure is found to be similar to that of pyrite.

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