Journal of Materials Science

, Volume 47, Issue 21, pp 7693–7702

Critical assessment of UO2 classical potentials for thermal conductivity calculations

  • Aleksandr Chernatynskiy
  • Charles Flint
  • Susan B. Sinnott
  • Simon R. Phillpot
First Principles Computations


This article reviews the thermal transport properties as predicted by 26 classical interatomic potentials for uranium dioxide, an important nuclear fuel material, determined using a lattice dynamics-based method. The calculations reveal structural instabilities for multiple potentials, as well as the presence of lower energy structures even for potentials in which the fluorite structure is stable. Both rigid atom and shell model potentials are considered, and general trends in their representation of the thermal conductivity are identified. Reviewed classical potentials predict thermal conductivity in the range of ~5–22 W/mK, compared to the experimental value of 8.9 W/mK. The quality of the anharmonicity correction that is based on the correlation between thermal expansion and thermal conductivity is investigated, and it found to generally improve thermal conductivities results.


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Copyright information

© Springer Science+Business Media, LLC 2012

Authors and Affiliations

  • Aleksandr Chernatynskiy
    • 1
  • Charles Flint
    • 1
    • 2
  • Susan B. Sinnott
    • 1
  • Simon R. Phillpot
    • 1
  1. 1.Department of Materials Science and EngineeringUniversity of FloridaGainesvilleUSA
  2. 2.Department of Materials Science and EngineeringUC BerkeleyBerkeleyUSA

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