Title

Thermal Transport In Off-Stoichiometric Uranium Dioxide By Atomic Level Simulation

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, 235U isotopic defects are shown to have a negligible influence on the thermal conductivity. © 2009 The American Ceramic Society.

Publication Date

4-1-2009

Publication Title

Journal of the American Ceramic Society

Volume

92

Issue

4

Number of Pages

850-856

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1111/j.1551-2916.2009.02966.x

Socpus ID

64549093796 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/64549093796

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