Thermal transport properties of uranium dioxide by molecular dynamics simulations

Taku Watanabe, Susan B. Sinnott, James S. Tulenko, Robin W. Grimes, Patrick K. Schelling, Simon R. Phillpot

Research output: Contribution to journalArticle

72 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)388-396
Number of pages9
JournalJournal of Nuclear Materials
Volume375
Issue number3
DOIs
StatePublished - Apr 30 2008

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Uranium dioxide
dioxides
Transport properties
uranium
Molecular dynamics
Thermal conductivity
thermal conductivity
transport properties
molecular dynamics
Computer simulation
simulation
Single crystals
single crystals
fine structure
scaling
Hot Temperature
uranium dioxide
cells
interactions

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Materials Science(all)
  • Nuclear Energy and Engineering

Cite this

Watanabe, Taku ; Sinnott, Susan B. ; Tulenko, James S. ; Grimes, Robin W. ; Schelling, Patrick K. ; Phillpot, Simon R. / Thermal transport properties of uranium dioxide by molecular dynamics simulations. In: Journal of Nuclear Materials. 2008 ; Vol. 375, No. 3. pp. 388-396.
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Thermal transport properties of uranium dioxide by molecular dynamics simulations. / Watanabe, Taku; Sinnott, Susan B.; Tulenko, James S.; Grimes, Robin W.; Schelling, Patrick K.; Phillpot, Simon R.

In: Journal of Nuclear Materials, Vol. 375, No. 3, 30.04.2008, p. 388-396.

Research output: Contribution to journalArticle

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