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- W2013217258 abstract "Abstract Quantum–mechanical techniques were used to determine the charge distribution of U atoms in UO2+x (x ⩽ 0.25) and to calculate activation-energy barriers to oxygen diffusion. Upon optimization, the reduction in unit-cell volume relative to UO2, and the shortest 〈U–O〉 and 〈O–O〉 bond-lengths (0.22 and 0.24 nm, respectively) are in good agreement with experimental data. The addition of interstitial oxygen to the unoccupied cubic sites in the UO2 structure deflects two nearest-neighbor oxygen atoms along the body diagonal of uranium-occupied cubic sites, creating lattice oxygen defects. In (1 × 1 × 2) supercells, the partial oxidation of two U4+ atoms is observed for every interstitial oxygen added to the structure, consistent with previous quantum–mechanical studies. Results favor the stabilization of two U5+ over one U6+ in UO2+x. Calculated activation energies (2.06–2.73 eV) and diffusion rates for oxygen in UO2+x support the idea that defect clusters likely play an increasingly important role as oxidation proceeds." @default.
- W2013217258 created "2016-06-24" @default.
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- W2013217258 creator A5066332067 @default.
- W2013217258 creator A5078267002 @default.
- W2013217258 date "2013-03-01" @default.
- W2013217258 modified "2023-09-27" @default.
- W2013217258 title "Charge distribution and oxygen diffusion in hyperstoichiometric uranium dioxide UO2+x (x⩽0.25)" @default.
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- W2013217258 doi "https://doi.org/10.1016/j.jnucmat.2011.09.003" @default.
- W2013217258 hasPublicationYear "2013" @default.
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