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.
All Science Journal Classification (ASJC) codes
- Ceramics and Composites
- Materials Chemistry