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    A first principles study of the distribution of iron in sphalerite

    137787_20786_A first principles study of the distribution of iron in sphalerite.pdf (363.2Kb)
    Access Status
    Open access
    Authors
    Wright, Kathleen
    Gale, Julian
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Wright, Kate and Gale, Julian D. 2010. A first principles study of the distribution of iron in sphalerite. Geochimica et Cosmochimica Acta. 74 (12): pp. 3514-3520.
    Source Title
    Geochimica et Cosmochimica Acta
    DOI
    10.1016/j.gca.2010.03.014
    ISSN
    00167037
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    Remarks

    The link to the journal’s home page is: http://www.elsevier.com/wps/find/journaldescription.cws_home/212/description#description. Copyright © 2010 Elsevier B.V. All rights reserved

    URI
    http://hdl.handle.net/20.500.11937/20565
    Collection
    • Curtin Research Publications
    Abstract

    Quantum mechanical techniques, based on density functional theory, have been used to study the distribution of iron impurities in sphalerite (ZnS) at compositions ranging from 3.125 to 12.5 mol% FeS. Our results show that iron is most easily incorporated by direct substitution onto the zinc site and that energies for solution reactions involving FeS are exothermic when the system is zinc deficient. Furthermore, there appears to be a small driving force for the formation of bound Fe? Fe pairs at low iron concentrations, though there is no particular preference found for larger clusters of iron. The influence of iron on the sphalerite cell parameter is shown to be sensitive to the presence of Fe-Fe pairs and to the degree of sample non-stoichiometry.

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