Thermal transport in off-stoichiometric uranium dioxide by atomic level simulation

Taku Watanabe, Srinivasan G. Srivilliputhur, Patrick K. Schelling, James S. Tulenko, Susan B. Sinnott, Simon R. Phillpot

Research output: Contribution to journalArticlepeer-review

53 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)850-856
Number of pages7
JournalJournal of the American Ceramic Society
Issue number4
StatePublished - Apr 2009

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry


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