Journal
JOURNAL OF ALLOYS AND COMPOUNDS
Volume 400, Issue 1-2, Pages 43-50Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2005.04.003
Keywords
molecular dynamics simulation; UO2; PuO2; heat capacity; thermal conductivity
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The thermal properties Of UO2 and PuO2 have been investigated by the equilibrium molecular dynamics (EMD) simulations between 300 and 2000 K using the Born-Mayer-Huggins interatomic potential with the partially ionic model (PIM). The thermal expansion behaviors Of UO2 and PuO2 are well reproduced by assuming that the effective ion valence is 67.5% for PIM. The constant-pressure heat capacities deduced only by the present EMD simulation are a little smaller than experimental data. This result explains that the electronic contribution, Schottky or small polaron contribution, is not small for the heat capacity of the actinide oxide including 5f-electrons. The thermal conductivity estimated by the Green-Kubo formula under the NVE ensemble is comparable with experimental data at temperatures greater than 500 K. (c) 2005 Elsevier B.V. All rights reserved.
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