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Evaluation of Thermal Conductivity of Hyperstoichiometric UO2+x by Molecular Dynamics Simulation

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The thermal conductivity of UO2+x has been investigated by an equilibrium molecular dynamics (EMD) simulation up to 2000 K using the Born–Mayer–Huggins interatomic potential with the partially ionic model. In the present EMD system with the Green–Kubo method, the thermal conductivity was determined by the auto-correlation functions of energy and charge currents and the cross-coupling term. The thermal conductivity of UO2+x decreased with an increase of x and temperature. Its temperature dependence was relatively small for large x values, which was attributed to phonon scattering by excess oxygens. In addition, the heat capacity was calculated using the phonon-level density deduced by the velocity auto-correlation function for constituent ions. The phonon velocity was also evaluated by the phonon- dispersion relationship. Using these thermal properties obtained by EMD calculations, the effect of excess oxygens on the phonon mean free path was discussed.

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Authors and Affiliations

  1. Institute of Environmental Systems, Faculty of Engineering, Kyushu University, 744 Motooka, Fukuoka, 812-8581, Japan

    Sho Yamasaki, Tatsumi Arima, Kazuya Idemitsu & Yaohiro Inagaki

Authors
  1. Sho Yamasaki
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  2. Tatsumi Arima
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  3. Kazuya Idemitsu
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  4. Yaohiro Inagaki
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Correspondence to Tatsumi Arima.

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Yamasaki, S., Arima, T., Idemitsu, K. et al. Evaluation of Thermal Conductivity of Hyperstoichiometric UO2+x by Molecular Dynamics Simulation. Int J Thermophys 28, 661–673 (2007). https://doi.org/10.1007/s10765-007-0170-6

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