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Integrated study of experiment and first‐principles computation for the characterization of a corium type ZrO 8 complex in a Zr‐doped fluorite UO 2
Author(s) -
Lee Jeongmook,
Kwon Choah,
Kim Jandee,
Youn YoungSang,
Kim JongYun,
Han Byungchan,
Lim Sang Ho
Publication year - 2019
Publication title -
international journal of energy research
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.808
H-Index - 95
eISSN - 1099-114X
pISSN - 0363-907X
DOI - 10.1002/er.4469
Subject(s) - raman spectroscopy , fluorite , doping , materials science , pellets , oxide , corium , diffraction , analytical chemistry (journal) , crystallography , chemistry , thermodynamics , metallurgy , composite material , heat transfer , physics , optoelectronics , chromatography , optics
Summary We, for the first time, observe ZrO 8 complex in Zr‐doped UO 2 , which is a corium structure, using experimental characterization integrated with first‐principle computational validation. Atomic level structure of U 1− y Zr y O 2 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 T 2g 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 ZrO 2 nor UO 2 doped with tetravalent elements other than Zr. We unveil that the new peak originates from ZrO 8 ‐type complex formed on the fluorite UO 2 . Our study provides precise understanding on the formation mechanisms and material properties of the corium in the hypervalent oxide.