Configurational analysis of uranium-doped thorium dioxide

Shields, A. E., Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Configurational analysis of uranium-doped thorium dioxide. IOP Conference Series: Materials Science and Engineering 80 (1) , 012007.

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Abstract

While thorium dioxide is already used industrially in high temperature applications, more insight is needed about the behaviour of the material as part of a mixed-oxide (MOX) nuclear fuel, incorporating uranium. We have developed a new interatomic potential model, commensurate with a prominent existing UO2 potential, to conduct configurational analyses of uranium-doped ThO2 supercells. Using the GULP and Site Occupancy Disorder (SOD) computational codes, we have analysed the distribution of low concentrations of uranium in the bulk material, but have not observed the formation of uranium clusters or a single dominant configuration.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	IOP Science
Date of First Compliant Deposit:	27 April 2016
Last Modified:	05 May 2023 04:27
URI:	https://orca.cardiff.ac.uk/id/eprint/90010

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