Shields, Ashley E., Santos Carballal, David ![]() ![]() |
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Abstract
Thorium dioxide is of significant research interest for its use as a nuclear fuel, particularly as part of mixed oxide fuels. We present the results of a DFT study of uranium-substituted thorium dioxide, where we found that increasing levels of uranium substitution increases the covalent nature of the bonding in the bulk ThO2 crystal. Three low Miller index surfaces have been simulated and we propose the Wulff morphology for a ThO2 particle and STM images for the (100), (110), and (111) surfaces studied in this work. We have also calculated the adsorption of a uranium atom and the U adatom is found to absorb strongly on all three surfaces, with particular preference for the less stable (100) and (110) surfaces, thus providing a route to the incorporation of uranium into a growing thoria particle.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Chemistry |
Subjects: | Q Science > QD Chemistry |
Additional Information: | Open Access funded by Engineering and Physical Sciences Research Council Under a Creative Commons License |
Publisher: | Elsevier |
ISSN: | 0022-3115 |
Funders: | Engineering and Physical Sciences Research Council |
Date of First Compliant Deposit: | 30 March 2016 |
Date of Acceptance: | 21 February 2016 |
Last Modified: | 20 Jul 2023 08:06 |
URI: | https://orca.cardiff.ac.uk/id/eprint/87280 |
Citation Data
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