Shields, AE;
Hernandez, SER;
de Leeuw, NH;
(2015)
Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization.
AIP Advances
, 5
(8)
10.1063/1.4928438.
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Abstract
Thorium dioxide is used industrially in high temperature applications, but more insight is needed into the behavior of the material as part of a mixed-oxide (MOX) nuclear fuel, incorporating uranium. We have developed a new interatomic potential model including polarizability via a shell model, and commensurate with a prominent existing UO2 potential, to conduct configurational analyses and to investigate the thermophysical properties of uranium-doped ThO2. Using the GULP and Site Occupancy Disorder (SOD) computational codes, we have analyzed the distribution of low concentrations of uranium in the bulk material, where we have not observed the formation of uranium clusters or the dominance of a single preferred configuration. We have calculated thermophysical properties of pure thorium dioxide and Th(1−x)UxO2 which generated values in very good agreement with experimental data.
| Type: | Article |
|---|---|
| Title: | Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4928438 |
| Publisher version: | http://dx.doi.org/10.1063/1.4928438 |
| Language: | English |
| Additional information: | © 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery.ucl.ac.uk/id/eprint/1474457 |
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