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    A computer simulation study of OH defects inMg2SiO4 and Mg2GeO4 spinels

    19349_StreamGate11.pdf (1.322Mb)
    Access Status
    Open access
    Authors
    Wright, Kathleen
    Gale, Julian
    Blanchard, M.
    Date
    2005
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Wright, Kathleen and Gale, Julian and Blanchard, M.. 2005. A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels. Physics and Chemistry of Minerals. 32 (8-9): 585-593.
    Source Title
    Physics and Chemistry of Minerals
    DOI
    10.1007/s00269-005-0036-z
    Additional URLs
    http://link.springer.com/article/10.1007/s00269-005-0036-z/fulltext.html
    ISSN
    1432-2021
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    The final publication is available at www.springerlink.com

    URI
    http://hdl.handle.net/20.500.11937/36441
    Collection
    • Curtin Research Publications
    Abstract

    Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite (c-Mg2SiO4) is considered to be the most abundant mineral in the lower part of the transition zone and can incorporate large amounts of water in the form of hydroxyls, whereas the germanate spinel (c-Mg2GeO4) corresponds to a low-pressure structural analogue for ringwoodite. The calculated defect energies indicate that the most favourable mechanisms for hydrogen incorporation are coupled either with the reduction of ferric iron or with the creation of tetrahedral vacancies. Hydrogen will go preferentially into tetrahedral vacancies, eventually leading to the formation of the hydrogarnet defect, before associating with other negatively charged point defects. The presence of isolated hydroxyls is not expected. The same trend is observed for germanate, and thus c-Mg2GeO4 could be used as a low-pressure analogue for ringwoodite in studies of water-related defects and their effect on physical properties.

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