Thermodynamic assessment of the U-Y-O system

R. G. Brese; J. W. McMurray; D. Shin; T. M. Besmann

doi:10.1016/j.jnucmat.2015.01.047

Thermodynamic assessment of the U-Y-O system

R. G. Brese, J. W. McMurray, D. Shin, T. M. Besmann

Multiscale Modeling & Materials by Desig

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8 Scopus citations

Abstract

A CALPHAD assessment of the U-Y-O system has been developed. To represent the YO₂ compound in the compound energy formalism (CEF) for U_1-_yY_yO_2±_x, the lattice stability was calculated using density functional theory (DFT) while a partially ionic liquid sub-lattice model is used to describe the liquid phase. A Gibbs function for the stoichiometric rhombohedral UY₆O₁₂ phase is proposed. Models representing the phases in the U-O and Y-O systems taken from the literature along with the phases that appear in the U-Y-O ternary are combined to form a complete assessment.

Original language	English
Pages (from-to)	5-12
Number of pages	8
Journal	Journal of Nuclear Materials
Volume	460
DOIs	https://doi.org/10.1016/j.jnucmat.2015.01.047
State	Published - May 2015

Funding

The authors would like to thank Stewart L. Voit and Ying Yang of Oak Ridge National Laboratory for helpful comments. The work was supported by the US Department of Energy, Office of Nuclear Energy Fuel Cycle Research and Development Program .

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title = "Thermodynamic assessment of the U-Y-O system",

abstract = "A CALPHAD assessment of the U-Y-O system has been developed. To represent the YO2 compound in the compound energy formalism (CEF) for U1-yYyO2±x, the lattice stability was calculated using density functional theory (DFT) while a partially ionic liquid sub-lattice model is used to describe the liquid phase. A Gibbs function for the stoichiometric rhombohedral UY6O12 phase is proposed. Models representing the phases in the U-O and Y-O systems taken from the literature along with the phases that appear in the U-Y-O ternary are combined to form a complete assessment.",

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AU - McMurray, J. W.

AU - Shin, D.

AU - Besmann, T. M.

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AB - A CALPHAD assessment of the U-Y-O system has been developed. To represent the YO2 compound in the compound energy formalism (CEF) for U1-yYyO2±x, the lattice stability was calculated using density functional theory (DFT) while a partially ionic liquid sub-lattice model is used to describe the liquid phase. A Gibbs function for the stoichiometric rhombohedral UY6O12 phase is proposed. Models representing the phases in the U-O and Y-O systems taken from the literature along with the phases that appear in the U-Y-O ternary are combined to form a complete assessment.

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VL - 460

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EP - 12

JO - Journal of Nuclear Materials

JF - Journal of Nuclear Materials

ER -

Thermodynamic assessment of the U-Y-O system

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