DOE OSTI · 3002857
Oxygen Defect Configurations in Single-Phase UO 2.15
Abstract
Hyperstoichiometric UO 2.15 was characterized by neutron total scattering at high temperature in the single-phase UO 2+x region of the U/O phase diagram. The diffraction data confirmed a single-phase fluorite structure at high temperature. Analysis of the short-range data showed that the same structural model does not fit the pair distribution functions well. Instead, structural models containing specific configurations of oxygen defect clusters best represent the local atomic arrangement. In conclusion, prevalent defect clusters previously proposed were fit to the experimental data, and moderately distorted oxygen cuboctahedra hypothesized by recent molecular dynamics simulations fit the data most accurately.
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Cureton, William F. [Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000319764150), O’Quinn, Eric C. [Univ. of Tennessee, Knoxville, TN (United States)], Baldinozzi, Gianguido [Centre National de la Recherche Scientifique (CNRS), Gif-sur-Yvette (France). Structures, Propriétés et Modélisation des Solides (SPMS); CentraleSupélec, Gif-sur-Yvette (France); Univ. Paris-Saclay, Gif-sur-Yvette (France)] (ORCID:0000000269090716), Crocombette, Jean-Paul [Univ. Paris-Saclay, Gif-sur-Yvette (France); Commissariat a l'Energie Atomique et aux Energies Alternatives (CEA-Saclay), Gif-sur-Yvette (France)], McMurray, Jacob W. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Kairos Power LLC, Alameda, CA (United States)], Kurley III, J. Matthew [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000305920714), Hunt, Rodney Dale [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:000000016324852X), Everett, Michelle [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000202060387), Neuefeind, Joerg C. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000205631544), Tucker, Matthew G. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000228917086), Nelson, Andrew T. [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000240713502), Lang, Maik [Univ. of Tennessee, Knoxville, TN (United States)] (ORCID:0000000234222459). 2025-08-11. Oxygen Defect Configurations in Single-Phase UO 2.15. https://doi.org/10.1021/acs.inorgchem.5c00990
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