Title

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

Authors

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

DOI Link

http://dx.doi.org/10.1111/j.1551-2916.2009.02966.x

Language

English

First Page

850

Last Page

856

WOS Identifier

WOS:000265076000014

ISSN

0002-7820

Recommended Citation

"Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation" (2009). Faculty Bibliography 2000s. 2299.
https://stars.library.ucf.edu/facultybib2000/2299