Oxygen Defect Configurations in Single-Phase UO2.15

William F. Cureton; Eric C. O’Quinn; Gianguido Baldinozzi; Jean Paul Crocombette; Jacob W. McMurray; J. Matthew Kurley; Rodney Hunt; Michelle Everett; Joerg Neuefeind; Matthew G. Tucker; Andrew T. Nelson; Maik Lang

doi:10.1021/acs.inorgchem.5c00990

Oxygen Defect Configurations in Single-Phase UO_2.15

William F. Cureton
, Eric C. O’Quinn
, Gianguido Baldinozzi
, Jean Paul Crocombette
, Jacob W. McMurray
, J. Matthew Kurley
, Rodney Hunt
, Michelle Everett
, Joerg Neuefeind
, Matthew G. Tucker
, Andrew T. Nelson
, Maik Lang

Research output: Contribution to journal › Article › peer-review

Abstract

Hyperstoichiometric UO_2.15was characterized by neutron total scattering at high temperature in the single-phase UO_2+xregion 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.

Original language	English
Pages (from-to)	16759-16767
Number of pages	9
Journal	Inorganic Chemistry
Volume	64
Issue number	33
DOIs	https://doi.org/10.1021/acs.inorgchem.5c00990
State	Published - Aug 25 2025

Funding

This work was partially funded by the U.S. Department of Energy Office of Nuclear Energy’s Nuclear Energy University Program under contract DE-NE0008895. M.L. acknowledges partial support of the DOE/NNSA and the Chicago/DOE Alliance Center through cooperative agreement DE-NA0004153. The research was also supported by the U.S. Department of Energy, National Nuclear Security Administration Office of Defense Nuclear Nonproliferation Research and Development. The experiments and support at ORNL’s Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. This manuscript has been authored by UT-Battelle, LLC under contract DE-AC05-00OR22725 with the U.S. Department of Energy (DOE). The U.S. government retains and the publisher, by accepting the article for publication, acknowledges that the U.S. government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for U.S. government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

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title = "Oxygen Defect Configurations in Single-Phase UO2.15",

abstract = "Hyperstoichiometric UO2.15was characterized by neutron total scattering at high temperature in the single-phase UO2+xregion 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.",

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doi = "10.1021/acs.inorgchem.5c00990",

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AU - Cureton, William F.

AU - O’Quinn, Eric C.

AU - Baldinozzi, Gianguido

AU - Crocombette, Jean Paul

AU - McMurray, Jacob W.

AU - Kurley, J. Matthew

AU - Hunt, Rodney

AU - Everett, Michelle

AU - Neuefeind, Joerg

AU - Tucker, Matthew G.

AU - Nelson, Andrew T.

AU - Lang, Maik

PY - 2025/8/25

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N2 - Hyperstoichiometric UO2.15was characterized by neutron total scattering at high temperature in the single-phase UO2+xregion 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.

AB - Hyperstoichiometric UO2.15was characterized by neutron total scattering at high temperature in the single-phase UO2+xregion 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.

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JO - Inorganic Chemistry

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IS - 33

ER -

Oxygen Defect Configurations in Single-Phase UO_2.15

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