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 journalArticle

39 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)850-856
Number of pages7
JournalJournal of the American Ceramic Society
Volume92
Issue number4
DOIs
StatePublished - Apr 1 2009

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Uranium dioxide
Thermal conductivity
Defects
Lattice vibrations
Anions
Molecular dynamics
Negative ions
Polarization
Hot Temperature
uranium dioxide
Computer simulation
Temperature

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

Cite this

Watanabe, Taku ; Srivilliputhur, Srinivasan G. ; Schelling, Patrick K. ; Tulenko, James S. ; Sinnott, Susan B. ; Phillpot, Simon R. / Thermal transport in off-stoichiometric uranium dioxide by atomic level simulation. In: Journal of the American Ceramic Society. 2009 ; Vol. 92, No. 4. pp. 850-856.
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Thermal transport in off-stoichiometric uranium dioxide by atomic level simulation. / Watanabe, Taku; Srivilliputhur, Srinivasan G.; Schelling, Patrick K.; Tulenko, James S.; Sinnott, Susan B.; Phillpot, Simon R.

In: Journal of the American Ceramic Society, Vol. 92, No. 4, 01.04.2009, p. 850-856.

Research output: Contribution to journalArticle

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