Evaluation of thermal properties of UO2 and PuO2 by equilibrium molecular dynamics simulations from 300 to 2000 K

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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.

Original languageEnglish
Pages (from-to)43-50
Number of pages8
JournalJournal of Alloys and Compounds
Issue number1-2
Publication statusPublished - Sep 1 2005

All Science Journal Classification (ASJC) codes

  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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