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    Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions

    Access Status
    Fulltext not available
    Authors
    Vinograd, V.
    Winkler, B.
    Putnis, A.
    Gale, Julian
    Sluiter, M.
    Date
    2006
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Vinograd, V and Winkler, B and Putnis, A and Gale, Julian and Sluiter, M. 2006. Static lattice energy calculations of mixing and ordering enthalpy in binary carbonate solid solutions. Chemical Geology 225: 304-313.
    Source Title
    Chemical Geology
    DOI
    10.1016/j.chemgeo.2005.08.023
    Additional URLs
    http://www.elsevier.com/locate/chemgeo
    Faculty
    Department of Applied Chemistry
    Division of Engineering, Science and Computing
    Faculty of Science
    URI
    http://hdl.handle.net/20.500.11937/10667
    Collection
    • Curtin Research Publications
    Abstract

    Enthalpies of mixing and ordering in the binaries of the quaternary carbonate (Ca,Mg,Fe,Mn)CO3 solid solution have been modeled using static lattice energy minimization calculations. A set of self-consistent empirical potentials has been specially developed for this task. The calculations illustrate the importance of size mismatch in determining magnitudes of the enthalpies of mixing and ordering in the binaries. The enthalpy effects show positive correlation with the predicted temperatures of the order/disorder transitions in intermediate compounds with the dolomite structure. It is shown that the general behavior of the mixing enthalpy in high- and low-T limits can be constrained with a minimum set of sampled configurations.

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