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    Subsolidus phase relations in Ca2Mo2O8?NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations

    Access Status
    Fulltext not available
    Authors
    Vinograd, V.
    Bosbach, D.
    Winkler, B.
    Gale, Julian
    Date
    2008
    Type
    Journal Article
    
    Metadata
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    Citation
    Vinograd, Victor L. and Bosbach, Dirk and Winkler, Bjorn and Gale, Julian. 2008. Subsolidus phase relations in Ca2Mo2O8?NaEuMo2O8-powellite solid solution predicted from static lattice energy calculations and Monte Carlo simulations. Physical Chemistry Chemical Physics. 10 (36): 3509-3518.
    Source Title
    Physical Chemistry Chemical Physics
    DOI
    10.1039/b801912f
    Faculty
    Division of Resources and Environment
    Nanochemistry Research Centre
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/40799
    Collection
    • Curtin Research Publications
    Abstract

    Thermodynamic mixing properties and subsolidus phase relations of Ca2Mo2O8?NaEuMo2O8powellites were modelled in the temperature range of 423?1773 K with static lattice energy calculations based on empirically constrained interatomic potentials. Relaxed static lattice energies (SLE) of a large set of randomly varied structures in a 4 4 2 supercell of I41/a powellite (a = 5.226 A , c = 11.433 A ) containing 128 exchangeable (Ca, Na and Eu) atoms were calculated using the general utility lattice program (GULP). These energies were cluster expanded in the basis set of 69 pair-wise effective interactions and three configuration-independent parameters. Temperature-dependent enthalpies of mixing were calculated using the Monte Carlo method. Free energies of mixing were obtained by thermodynamic integration of the Monte Carloresults. The simulations suggest that the NaEuMo2O8 end-member is nearly fully ordered and has I4 symmetry. The calculated subsolidus temperature-composition phase diagram is dominated by three miscibility gaps which are separated by narrow fields of stability of two ordered phases with the compositions of x = 4/9 and x = 2/3, where x is the mole fraction of the NaEuMo2O8 end-member.

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