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Article
Critical Assessment of UO₂ Classical Potentials for Thermal Conductivity Calculations
Journal of Materials Science
  • Aleksandr V. Chernatynskiy, Missouri University of Science and Technology
  • Charles Flint
  • Susan Sinnott
  • Simon R. Phillpot
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.

Department(s)
Physics
Keywords and Phrases
  • Classical potentials,
  • Critical assessment,
  • Experimental values,
  • Fluorite structure,
  • Interatomic potential,
  • Lower-energy structure,
  • Structural instability,
  • Thermal transport properties,
  • Crystal lattices,
  • Solids,
  • Thermal expansion,
  • Thermal conductivity
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2012 Springer Netherlands, All rights reserved.
Publication Date
11-1-2012
Publication Date
01 Nov 2012
Disciplines
Citation Information
Aleksandr V. Chernatynskiy, Charles Flint, Susan Sinnott and Simon R. Phillpot. "Critical Assessment of UO₂ Classical Potentials for Thermal Conductivity Calculations" Journal of Materials Science Vol. 47 Iss. 21 (2012) p. 7693 - 7702 ISSN: 0022-2461
Available at: http://works.bepress.com/aleksandr-chernatynskiy/37/