Thermal transport properties of uranium dioxide by molecular dynamics simulations

    Authors

    T. Watanabe; S. B. Sinnott; J. S. Tulenko; R. W. Grimes; P. K. Schelling;S. R. Phillpot

    Comments

    Authors: contact us about adding a copy of your work at STARS@ucf.edu

    Abbreviated Journal Title

    J. Nucl. Mater.

    Keywords

    YTTRIA-STABILIZED ZIRCONIA; KAPITZA RESISTANCE; GRAIN-BOUNDARIES; DEGREES C; CONDUCTIVITY; TEMPERATURE; UO2; PRESSURE; PROGRAM; ENERGY; Materials Science, Multidisciplinary; Nuclear Science & Technology; Mining & Mineral Processing

    Abstract

    The thermal conductivities of single crystal and polycrystalline UO2 are calculated using molecular dynamics simulations, with interatomic interactions described by two different potential models. For single crystals, the calculated thermal conductivities are found to be strongly dependent on the size of the simulation cell. However, a scaling analysis shows that the two models predict essentially identical values for the thermal conductivity for infinite system sizes. By contrast, simulations with the two potentials for identical fine polycrystalline structures yield estimated thermal conductivities that differ by a factor of two. We analyze the origin of this difference. (c) 2008 Elsevier B.V. All rights reserved.

    Journal Title

    Journal of Nuclear Materials

    Volume

    375

    Issue/Number

    3

    Publication Date

    1-1-2008

    Document Type

    Article

    Language

    English

    First Page

    388

    Last Page

    396

    WOS Identifier

    WOS:000256327400013

    ISSN

    0022-3115

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