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    Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations

    19753_downloaded_stream_271.pdf (249.3Kb)
    Access Status
    Open access
    Authors
    Gale, Julian
    Vinograd, V.
    Winkler, B.
    Putnis, A.
    Kroll, H.
    Milman, V.
    Fabrichnayak, O.
    Date
    2006
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Gale, Julian and Vinograd, V and Winkler, B and Putnis, A and Kroll, H and Milman, V and Fabrichnayak, O. 2006. Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations. Molecular Simulation 32 (2): 85-99.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020500501599
    Additional URLs
    http://journalsonline.tandf.co.uk/openurl.asp?genre=article&id=doi:10.1080/08927020500501599
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    Remarks

    This is an electronic version of an article published in Gale, Julian and Vinograd, V and Winkler, B and Putnis, A and Kroll, H and Milman, V and Fabrichnayak, . (2006) Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations, Molecular Simulation 32(2):85-99.

    Molecular Simulation is available online at:

    http://dx.doi.org/10.1080/08927020500501599

    URI
    http://hdl.handle.net/20.500.11937/28891
    Collection
    • Curtin Research Publications
    Abstract

    Static lattice energy calculations, based on empirical pair potentials have been performed for a large set of different structures with compositions between pyrope and majorite, and with different states of order of octahedral cations. The energies have been cluster expanded using pair and quaternary terms. The derived ordering constants have been used to constrain Monte Carlo simulations of temperature-dependent properties in the ranges of 1073 3673K and 0 20 GPa. The free energies of mixing have been calculated using the method of thermodynamic integration. At zero pressure the cubic/tetragonal transition is predicted for pure majorite at 3300 K. The transition temperature decreases with the increase of the pyrope mole fraction. A miscibility gap associated with the transition starts to develop at about 2000K and xmaj 0.8, and widens with the decrease in temperature and the increase in pressure. Activity composition relations in the range of 0 20 GPa and 1073 2673K are described with the help of a high-order Redlich Kister polynomial.

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