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    Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion

    20295_downloaded_stream_283.pdf (253.9Kb)
    Access Status
    Open access
    Authors
    Cygan, R.
    Wright, Kathleen
    Fisler, D.
    Gale, Julian
    Slater, B.
    Date
    2002
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Cygan, Randall and Wright, Kate and Fisler, Diana and Gale, Julian and Slater, Ben. 2002. Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion. Molecular Simulation 28 (6&7): 475-495.
    Source Title
    Molecular Simulation
    DOI
    10.1080/08927020290030099
    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 Cygan, Randall and Wright, Kate and Fisler, Diana and Gale, Julian and Slater, Ben (2002) Atomistic models of carbonate minerals: bulk and surface structures, defects, and diffusion, Molecular Simulation 28(6&7):475-495.

    Molecular Simulation is available online at:

    http:/dx.doi.org/10.1080/08927020290030099

    URI
    http://hdl.handle.net/20.500.11937/19250
    Collection
    • Curtin Research Publications
    Abstract

    We review the use of interatomic potentials to describe the bulk and surface behavior of carbonate materials. Interatomic pair potentials, describing the Ca2+-O interactions and the C-O bonding of the CO22 anion group, are used to evaluate the lattice, elastic, dielectric, and vibrational data for calcite and aragonite. The resulting potential parameters for the carbonate group were then successfully transferred to models of the structures of rhombohedral carbonates of Mn, Fe, Mg, Ni, Zn, Co, and Cd. Simulations of the (1014) cleavage surface of calcite, magnesite, and dolomite show that these surfaces undergo relaxation leading to the rotation and distortion of the carbonate group with associated movement of cations. The influence of water on the surface structure has been investigated for monolayer coverage. The extent of carbonate group distortion is greater for the dry surfaces compared to the hydrated surfaces, and for the dry calcite relative to that for dry dolomite or magnesite. Point defect calculations for the doping of calcite indicate an increase in defect formation energy with increasing size of the substituting divalent ion. Migration energies for Ca, Mg, and Mn in calcite suggest a strong preference for diffusion along pathways roughly parallel to the c-axis rather than along the ab-plane.

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