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    Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture

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    LairdB_JCP_2002(116)3410.pdf (446.5Kb)
    Issue Date
    2002-01-01
    Author
    Sibug-Aga, Rachel
    Laird, Brian Bostian
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    The crystal-melt interfaces of a binary hard-sphere fluid mixture in coexistence with a single-component hard-sphere crystal is investigated using molecular-dynamics simulation. In the system under study, the fluid phase consists of a two-component mixture of hard spheres of differing size, with a size ratio α=0.414. At low pressures this fluid coexists with a pure fcc crystal of the larger particles in which the small particles are immiscible. For two interfacial orientations, [100] and [111], the structure and dynamics within the interfacial region is studied and compared with previous simulations on single component hard-sphere interfaces. Among a variety of novel properties, it is observed that as the interface is traversed from fluid to crystal the diffusion constant of the larger particle vanishes before that of the small particle, defining a region of the interface where the large particles are frozen in their crystal lattice, but the small particles exhibit significant mobility. This behavior was not seen in previous binary hard-sphere interface simulations with less asymmetric diameters.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/116/8/10.1063/1.1436078
    URI
    http://hdl.handle.net/1808/16143
    DOI
    https://doi.org/10.1063/1.1436078
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [626]
    Citation
    Sibug-Aga, Rachel; Laird, Brian Bostian. (2002). "Simulations of binary hard-sphere crystal-melt interfaces: Interface between a one-component fcc crystal and a binary fluid mixture." The Journal of Chemical Physics, 116(8):3410-3419. http://dx.doi.org/10.1063/1.1436078

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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