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A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels

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Abstract

Classical atomistic simulation techniques have been used to investigate the energies of hydrogen defects in Mg2SiO4 and Mg2GeO4 spinels. Ringwoodite (γ-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 (γ-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 γ-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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Acknowledgements

This study was partially supported by the EU through the Human Potential Program HPRM-CT-2000-0056. K. Wright would like to thank the Royal Society for funding, and J.D. Gale gratefully acknowledges the support of the Government of Western Australia through a Premier’s Research Fellowship. We also thank EPSRC for provision of computing resources under Grant no. GR/SO6233/01.

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Authors and Affiliations

  1. Royal Institution of Great Britain, 21 Albemarle Street, London, W1S 4BS, UK

    M. Blanchard & K. Wright

  2. Departments of Chemistry and Earth Sciences, University College London, Gower street, London, WC1E 6BT, UK

    K. Wright

  3. Department of Applied Chemistry, Nanochemistry Research Institute, Curtin University of Technology, P.O. Box U1987, Perth, 6845, WA, Australia

    K. Wright & J. D. Gale

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  1. M. Blanchard
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  2. K. Wright
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  3. J. D. Gale
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Correspondence to M. Blanchard.

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Blanchard, M., Wright, K. & Gale, J.D. A computer simulation study of OH defects in Mg2SiO4 and Mg2GeO4 spinels. Phys Chem Minerals 32, 585–593 (2005). https://doi.org/10.1007/s00269-005-0036-z

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  • DOI: https://doi.org/10.1007/s00269-005-0036-z

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