Thermodynamic assessment of the U–Y–O system

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

doi:10.1016/j.jnucmat.2015.01.047

Title: Thermodynamic assessment of the U–Y–O system

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Abstract

We developed a CALPHAD assessment of the U-Y-O system. 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. Moreover, 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 unified assessment.

Authors:

Brese, R. G. ^[1]; McMurray, J. W. ^[1]; Shin, D. ^[1]; Besmann, T. M. ^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Feb 03 00:00:00 EST 2015

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). High Temperature Materials Lab. (HTML)

Sponsoring Org.:: USDOE Office of Nuclear Energy (NE)

OSTI Identifier:: 1185683

Alternate Identifier(s):: OSTI ID: 1252370

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 460; Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS

Citation Formats


                    Brese, R. G., McMurray, J. W., Shin, D., and Besmann, T. M. Thermodynamic assessment of the U–Y–O system.  United States: N. p., 2015. 
Web.  doi:10.1016/j.jnucmat.2015.01.047.

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                    Brese, R. G., McMurray, J. W., Shin, D., & Besmann, T. M. Thermodynamic assessment of the U–Y–O system.  United States.  https://doi.org/10.1016/j.jnucmat.2015.01.047

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                    Brese, R. G., McMurray, J. W., Shin, D., and Besmann, T. M. Tue .  
"Thermodynamic assessment of the U–Y–O system".  United States.  https://doi.org/10.1016/j.jnucmat.2015.01.047.  https://www.osti.gov/servlets/purl/1185683.

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@article{osti_1185683,

  title        = {Thermodynamic assessment of the U–Y–O system},

  author       = {Brese, R. G. and McMurray, J. W. and Shin, D. and Besmann, T. M.},

  abstractNote = {We developed a CALPHAD assessment of the U-Y-O system. 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. Moreover, 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 unified assessment.},

  doi          = {10.1016/j.jnucmat.2015.01.047},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 460,

  place        = {United States},

  year         = {Tue Feb 03 00:00:00 EST 2015},

  month        = {Tue Feb 03 00:00:00 EST 2015}

}

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