Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation

    Authors

    T. Watanabe; S. G. Srivilliputhur; P. K. Schelling; J. S. Tulenko; S. B. Sinnott;S. R. Phillpot

    Comments

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

    Abbreviated Journal Title

    J. Am. Ceram. Soc.

    Keywords

    MOLECULAR-DYNAMICS SIMULATION; HYPERSTOICHIOMETRIC UO2+X; VITREOUS; SILICA; NUCLEAR-FUEL; CONDUCTIVITY; LOCALIZATION; SIMFUEL; Materials Science, Ceramics

    Abstract

    The thermal conductivity of hypo- and hyperstoichiometric UO(2) is calculated as a function of defect concentration and temperature using the direct method in molecular dynamics simulations. Anion defects, the dominant defects in UO(2), are shown to significantly influence the thermal conductivity. Lattice dynamics calculations show how this reduction arises from changes in the nature of the lattice vibrations, as characterized by the polarization vectors and participation ratios. In addition, (235)U isotopic defects are shown to have a negligible influence on the thermal conductivity.

    Journal Title

    Journal of the American Ceramic Society

    Volume

    92

    Issue/Number

    4

    Publication Date

    1-1-2009

    Document Type

    Article

    Language

    English

    First Page

    850

    Last Page

    856

    WOS Identifier

    WOS:000265076000014

    ISSN

    0002-7820

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