Solution of trivalent cations into uranium dioxide

S. C. Middleburgh; D. C. Parfitt; R. W. Grimes; B. Dorado; M. Bertolus; P. R. Blair; L. Hallstadius; K. Backman

doi:10.1016/j.jnucmat.2011.10.006

Solution of trivalent cations into uranium dioxide

S. C. Middleburgh, D. C. Parfitt, R. W. Grimes, B. Dorado, M. Bertolus, P. R. Blair, L. Hallstadius, K. Backman

Research output: Contribution to journal › Article › peer-review

49 Citations (Scopus)

Abstract

The accommodation of trivalent oxides (M ₂O ₃) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO ₂ by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ^×. Solution into hyper-stoichiometric UO _2+x was accompanied by the formation of the {MU′:UU} ^× cluster and smaller solution energies than into stoichiometric UO ₂. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr ³⁺, which has implications for the use of Cr ₂O ₃ as a grain enlarger but not so for larger cations such s Gd ³⁺.

Original language	English
Pages (from-to)	258-261
Number of pages	4
Journal	Journal of Nuclear Materials
Volume	420
Issue number	1-3
DOIs	https://doi.org/10.1016/j.jnucmat.2011.10.006
Publication status	Published - 1 Jan 2012
Externally published	Yes

Funding

Thanks are due to the Imperial College High Performance Computing Service and in this regard, Simon Burbidge and Matthew Harvey are acknowledged. Funding this project and thanks are due to Westinghouse Electric Sweden AB, KKL, OKG Aktiebolag, Vattenfall, Studsvik Nuclear AB and VGB PowerTech e.V. This work was partly supported by the F-BRIDGE project.

ASJC Scopus subject areas

Nuclear and High Energy Physics
Nuclear Energy and Engineering
General Materials Science

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10.1016/j.jnucmat.2011.10.006

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title = "Solution of trivalent cations into uranium dioxide",

abstract = "The accommodation of trivalent oxides (M 2O 3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO 2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster \{2MU′:VO\} ×. Solution into hyper-stoichiometric UO 2+x was accompanied by the formation of the \{MU′:UU\} × cluster and smaller solution energies than into stoichiometric UO 2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr 3+, which has implications for the use of Cr 2O 3 as a grain enlarger but not so for larger cations such s Gd 3+.",

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AU - Middleburgh, S. C.

AU - Parfitt, D. C.

AU - Grimes, R. W.

AU - Dorado, B.

AU - Bertolus, M.

AU - Blair, P. R.

AU - Hallstadius, L.

AU - Backman, K.

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AB - The accommodation of trivalent oxides (M 2O 3) in uranium dioxide has been investigated using atomic scale simulation. Calculations suggest that all trivalent oxides studied preferentially enter UO 2 by associating the substitutional ion with an oxygen vacancy, larger cations forming the cluster {2MU′:VO} ×. Solution into hyper-stoichiometric UO 2+x was accompanied by the formation of the {MU′:UU} × cluster and smaller solution energies than into stoichiometric UO 2. Solubility is a particularly strong function of hyper-stoichiometry for smaller cations such as Cr 3+, which has implications for the use of Cr 2O 3 as a grain enlarger but not so for larger cations such s Gd 3+.

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Solution of trivalent cations into uranium dioxide

Abstract

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