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A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide

Shields, Ashley E., Santos Carballal, David and de Leeuw, Nora 2016. A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide. Journal of Nuclear Materials 473 , pp. 99-111. 10.1016/j.jnucmat.2016.02.009

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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
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: 16 May 2019 13:05
URI: http://orca-mwe.cf.ac.uk/id/eprint/87280

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