Phonon Scattering and Thermal Conductivity of Actinide Oxides with Defects

K Mitchell and J Park and A Resnick and H Homer and EB Farfan, APPLIED SCIENCES-BASEL, 10, 1860 (2020).

DOI: 10.3390/app10051860

In the present study, we examine the effect of point defects and fission gases on thermal transport in representative actinide oxides used in modern reactors. In particular, oxygen interstitials and Kr/Xe fission gas bubbles are of primary focus. Reverse non-equilibrium molecular dynamics is employed to investigate thermal transport in UO2 and PuO2 with oxygen interstitials at the defect concentrations of 0.1%, 1%, and 5%. The results show that any alteration to the lattice structures of these fuels reduce their thermal conductivities significantly. For the largest UO2 structure simulated in the present study, for example, 0.1% oxygen interstitials decreased the thermal conductivity by 18.6%. For the case of the effect of fission gas bubbles, serious modification to phonon dispersion in oxide fuels is caused by the presence of a single fission gas bubble, resulting in a large temperature drop in their temperature profiles. The average interfacial thermal resistance across a fission gas bubble (comprised of 30 Kr and/or Xe atoms) is estimated to be 2.1 x 10(-9) Km(2)/W.

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