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

Shields, AE; Santos-Carballal, D; de Leeuw, NH; (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. Green open access

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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 density functional theory (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.

Type: Article
Title: A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.jnucmat.2016.02.009
Publisher version: http://dx.doi.org/10.1016/j.jnucmat.2016.02.009
Language: English
Additional information: © 2016 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
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/1493052
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