Previous experimental work has revealed an anomalous increase of thermal conductivity lambda in solid UO 2 above about 2000 K, which has been attributed to the effect of electronic excitations. The present molecular dynamics simulations of UO 2 and the closely related material CaF 2 are designed to test this explanation by providing quantitative results for the temperature dependence of lambda in the absence of electronic excitations. The simulation results for lambda , obtained by the Green-Kubo technique, are in fair agreement with the (limited) experimental results for CaF 2 . For UO 2 , close agreement with experiment exists for T<2000 K, but there is a large discrepancy for higher temperatures. This confirms the existence of an additional heat conduction mechanism in UO 2 at high temperatures.
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Lindan et al. (1991) studied this question.
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