Configurational analysis of uranium-doped thorium dioxide

A. E. Shields; S. E. Ruiz-Hernandez; N. H. De Leeuw

doi:10.1088/1757-899X/80/1/012007

Configurational analysis of uranium-doped thorium dioxide

A. E. Shields, S. E. Ruiz-Hernandez, N. H. De Leeuw

Research output: Contribution to journal › Conference article › peer-review

1 Scopus citations

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.

Original language	English
Article number	012007
Journal	IOP Conference Series: Materials Science and Engineering
Volume	80
Issue number	1
DOIs	https://doi.org/10.1088/1757-899X/80/1/012007
State	Published - Apr 20 2015
Externally published	Yes
Event	12th Europhysical Conference on Defects in Insulating Materials, EURODIM 2014 - Canterbury, United Kingdom Duration: Jul 13 2014 → Jul 19 2014

Funding

Via our membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the UK's national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC's High End Computing Programme.

Funders	Funder number
Office of Science and Technology
Office for Science and Technology of the Embassy of France in the United States
Engineering and Physical Sciences Research Council	EP/L000202

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10.1088/1757-899X/80/1/012007

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title = "Configurational analysis of uranium-doped thorium dioxide",

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.",

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AU - Ruiz-Hernandez, S. E.

AU - De Leeuw, N. H.

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N2 - 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.

AB - 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.

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Configurational analysis of uranium-doped thorium dioxide

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