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    Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals

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    LairdB_JCP_1992(97)2699.pdf (451.6Kb)
    Issue Date
    1992-06-01
    Author
    Laird, Brian Bostian
    Publisher
    American Institute of Physics
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Metadata
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    Abstract
    The isothermal elastic constants for the face‐centered‐cubic (fcc) and body‐centered‐cubic (bcc) hard‐sphere crystal are calculated for a range of densities using the modified weighted‐density functional of Denton and Ashcroft [Phys. Rev. A 3 9, 4701 (1989)]. The fcc elastic constants are shown to be in excellent agreement with the computer simulation data and to represent a significant improvement over the predictions of other density‐functional methods. The bcc crystal is predicted correctly to be unstable to shear, in agreement with simulation. This fact supports the conclusion that the bcc hard‐sphere solid, even though mechanically unstable, is well described by such methods.
    Description
    This is the publisher's version, also available electronically from http://scitation.aip.org/content/aip/journal/jcp/97/4/10.1063/1.463059.
    URI
    http://hdl.handle.net/1808/16156
    DOI
    https://doi.org/10.1063/1.463059
    ISSN
    0021-9606
    Collections
    • Chemistry Scholarly Works [626]
    Citation
    Laird, Brian Bostian. (1992). "Weighted‐density‐functional theory calculation of elastic constants for face‐centered‐cubic and body‐centered‐cubic hard‐sphere crystals." The Journal of Chemical Physics, 97(4):2699-2704. http://dx.doi.org/10.1063/1.463059.

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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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