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- Title
Thermal Transport in Off-Stoichiometric Uranium Dioxide by Atomic Level Simulation.
- Authors
Watanabe, Taku; Srivilliputhur, Srinivasan G.; Schelling, Patrick K.; Tulenko, James S.; Sinnott, Susan B.; Phillpot, Simon R.
- Abstract
The thermal conductivity of hypo- and hyperstoichiometric UO2 is calculated as a function of defect concentration and temperature using the direct method in molecular dynamics simulations. Anion defects, the dominant defects in UO2, 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.
- Subjects
MOLECULAR dynamics; MECHANICS (Physics); THERMAL conductivity; THERMAL conductivity measurement; POLARIZATION (Nuclear physics); PARTICLES (Nuclear physics)
- Publication
Journal of the American Ceramic Society, 2009, Vol 92, Issue 4, p850
- ISSN
0002-7820
- Publication type
Article
- DOI
10.1111/j.1551-2916.2009.02966.x