Integrated study of experiment and first-principles computation for the characterization of a corium type ZrO8 complex in a Zr-doped fluorite UO2

Jeongmook Lee, Choah Kwon, Jandee Kim, Young Sang Youn, Jong Yun Kim, Byungchan Han, Sang Ho Lim

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We, for the first time, observe ZrO8 complex in Zr-doped UO2, which is a corium structure, using experimental characterization integrated with first-principle computational validation. Atomic level structure of U1−yZryO2 pellets (y = 0.01, 0.03, 0.05, and 0.1) is identified using Raman spectroscopy measurement and X-ray diffraction pattern analysis. The lattice constants shrink with increasing Zr doping levels, which consistently represents in the positive shift of T2g Raman vibration peak around 445 cm−1. More interestingly, conventionally unknown new Raman peak appears around 598 cm−1, which has not been observed in neither a pure ZrO2 nor UO2 doped with tetravalent elements other than Zr. We unveil that the new peak originates from ZrO8-type complex formed on the fluorite UO2. Our study provides precise understanding on the formation mechanisms and material properties of the corium in the hypervalent oxide.

Original languageEnglish
Pages (from-to)3322-3329
Number of pages8
JournalInternational Journal of Energy Research
Issue number8
Publication statusPublished - 2019 Jun 25


All Science Journal Classification (ASJC) codes

  • Renewable Energy, Sustainability and the Environment
  • Nuclear Energy and Engineering
  • Fuel Technology
  • Energy Engineering and Power Technology

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