Oxygen Defect Configurations in Single-Phase UO2.15
Uloženo v:
| Název: | Oxygen Defect Configurations in Single-Phase UO2.15 |
|---|---|
| Autoři: | Cureton, William, O’quinn, Eric, Baldinozzi, Gianguido, Crocombette, Jean-Paul, Mcmurray, Jacob, Kurley, J. Matthew, Hunt, Rodney, Everett, Michelle, Neuefeind, Joerg, Tucker, Matthew, Nelson, Andrew, Lang, Maik |
| Přispěvatelé: | Baldinozzi, Gianguido |
| Zdroj: | Inorganic Chemistry. 64:16759-16767 |
| Informace o vydavateli: | American Chemical Society (ACS), 2025. |
| Rok vydání: | 2025 |
| Témata: | [CHIM.MATE] Chemical Sciences/Material chemistry, neutron diffraction, Defect characterisation, Uranium Oxides, [CHIM.CRIS] Chemical Sciences/Cristallography, [PHYS.COND.CM-MS] Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], short-range order |
| Popis: | Hyperstoichiometric UO2.15 was characterized by neutron total scattering at high temperature in the single-phase UO2+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. 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. |
| Druh dokumentu: | Article |
| Jazyk: | English |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/acs.inorgchem.5c00990 |
| Přístupová URL adresa: | https://hal.science/hal-05218060v1 https://doi.org/10.1021/acs.inorgchem.5c00990 |
| Rights: | STM Policy #29 CC BY |
| Přístupové číslo: | edsair.doi.dedup.....08de6a72cfeb19dba61e11f0414b1533 |
| Databáze: | OpenAIRE |
Nájsť tento článok vo Web of Science | Abstrakt: | Hyperstoichiometric UO2.15 was characterized by neutron total scattering at high temperature in the single-phase UO2+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. 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. |
|---|---|
| ISSN: | 1520510X 00201669 |
| DOI: | 10.1021/acs.inorgchem.5c00990 |