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Critical assessment of UO2 classical potentials for thermal conductivity calculations

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Abstract

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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Acknowledgements

We are happy to thank Mark Read for making his potential available to us prior to publication. We would also like to thank Pratyush Tiwary for discussions of his potential. This study was authored by subcontractors (AC, SRP) of the U.S. Government under DOE Contract No. DE-AC07-05ID14517, under the Energy Frontier Research Center (Office of Science, Office of Basic Energy Science, FWP 1356). Accordingly, the U.S. Government retains and the publisher (by accepting the article for publication) acknowledges that the U.S. Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. Government purposes. The study of SBS was funded by DOE Nuclear Energy Fuel Cycle Research and Development (FCRD) Campaign, Nuclear Energy Advanced Modeling and Simulation (NEAMS) Program, FUELS: Integrated Performance and Safety Codes and Models project. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the US DOE under Contract No. DE-AC52-06NA25396. This research was also supported in part by the National Science Foundation through TeraGrid resources under grant number TG-DMR100051.

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  1. Charles Flint

    Present address: Department of Materials Science and Engineering, UC Berkeley, Berkeley, CA, 94720, USA

Authors and Affiliations

  1. Department of Materials Science and Engineering, University of Florida, Gainesville, FL, 32611, USA

    Aleksandr Chernatynskiy, Charles Flint, Susan B. Sinnott & Simon R. Phillpot

Authors
  1. Aleksandr Chernatynskiy
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  2. Charles Flint
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  3. Susan B. Sinnott
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  4. Simon R. Phillpot
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Corresponding author

Correspondence to Simon R. Phillpot.

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Chernatynskiy, A., Flint, C., Sinnott, S.B. et al. Critical assessment of UO2 classical potentials for thermal conductivity calculations. J Mater Sci 47, 7693–7702 (2012). https://doi.org/10.1007/s10853-011-6230-0

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  • DOI: https://doi.org/10.1007/s10853-011-6230-0

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