Title

Thermal transport properties of uranium dioxide by molecular dynamics simulations

Authors

Authors

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

Comments

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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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