Oxygen Defect Configurations in Single-Phase UO<sub>2.15</sub>
Hyperstoichiometric UO<sub>2.15</sub> was characterized by neutron total scattering at high temperature in the single-phase UO<sub>2+<i>x</i></sub> 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. 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.
Authors
- Andrew Nelson (ORCID: https://orcid.org/0000-0002-4071-3502)
- Matthew G. Tucker (ORCID: https://orcid.org/0000-0002-2891-7086)
- Maik Lang (ORCID: https://orcid.org/0000-0002-3422-2459)
- Rodney D. Hunt (ORCID: https://orcid.org/0000-0001-6324-852X)
- Gianguido Baldinozzi (ORCID: https://orcid.org/0000-0002-6909-0716)
- Jöerg C. Neuefeind (ORCID: https://orcid.org/0000-0002-0563-1544)
- Jake Mcmurray (ORCID: https://orcid.org/0000-0001-5111-3054)
- Michelle Everett (ORCID: https://orcid.org/0000-0002-0206-0387)
- Jean-Paul Crocombette (ORCID: https://orcid.org/0000-0001-9543-3973)
- Eric C. O’Quinn (ORCID: https://orcid.org/0000-0001-7386-852X)
- J. Matthew Kurley (ORCID: https://orcid.org/0000-0003-0592-0714)
- William F. Cureton (ORCID: https://orcid.org/0000-0003-1976-4150)
Institutions
- Oak Ridge National Laboratory (US)
- Centre National de la Recherche Scientifique (FR)
- Commissariat à l'Énergie Atomique et aux Énergies Alternatives (FR)
- Université Paris-Saclay (FR)
- Kairos (United States) (US)
- CentraleSupélec (FR)
- Centre des Matériaux (FR)
- Power Standards Lab (United States) (US)
- CEA Paris-Saclay (FR)
- University of Tennessee at Knoxville (US)
Publication Details
- Journal
- Inorganic Chemistry
- Published
- 2025-08-11
- DOI
- https://doi.org/10.1021/acs.inorgchem.5c00990
- Primary Topic
- Nuclear Materials and Properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- UT-Battelle
- National Nuclear Security Administration
- University of Illinois at Chicago
- Nuclear Energy University Program