Thermodynamic assessment of the U–La–O system

McMurray, J. W.; Shin, D.; Besmann, T. M.

doi:10.1016/j.jnucmat.2014.09.031

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

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Abstract

The CALPHAD methodology was used to develop a thermodynamic assessment of the U-La-O system. The solid solution and liquid phases are described with the compound energy formalism and the partially ionic two-sublattice liquid model respectively. A density functional theory (DFT) calculation for the lattice stability of the fictive lanthanum oxide fluorite structure compound is used to determine the Gibbs energies for the La containing end-members in the CEF model for U_1-yLa_yO_2+x. Experimental thermodynamic and phase equilibria data were then used in optimizations to develop representations of the phases in the system that can be extended to include other actinide and fission products to develop multi-component models. The models that comprise this assessment very well reproduce experimentally determined oxygen potentials and the observed phase relations for the U-La-O system.

Authors:

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

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

Publication Date:: Fri Oct 03 00:00:00 EDT 2014

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), Fuel Cycle Technologies (NE-5); USDOE Office of Nuclear Energy (NE), Nuclear Fuel Cycle and Supply Chain

OSTI Identifier:: 1185508

Alternate Identifier(s):: OSTI ID: 1246441

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 456; Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    McMurray, J. W., Shin, D., and Besmann, T. M. Thermodynamic assessment of the U–La–O system.  United States: N. p., 2014. 
Web.  doi:10.1016/j.jnucmat.2014.09.031.

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                    McMurray, J. W., Shin, D., & Besmann, T. M. Thermodynamic assessment of the U–La–O system.  United States.  https://doi.org/10.1016/j.jnucmat.2014.09.031

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                    McMurray, J. W., Shin, D., and Besmann, T. M. Fri .  
"Thermodynamic assessment of the U–La–O system".  United States.  https://doi.org/10.1016/j.jnucmat.2014.09.031.  https://www.osti.gov/servlets/purl/1185508.

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@article{osti_1185508,

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

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

  abstractNote = {The CALPHAD methodology was used to develop a thermodynamic assessment of the U-La-O system. The solid solution and liquid phases are described with the compound energy formalism and the partially ionic two-sublattice liquid model respectively. A density functional theory (DFT) calculation for the lattice stability of the fictive lanthanum oxide fluorite structure compound is used to determine the Gibbs energies for the La containing end-members in the CEF model for U1-yLayO2+x. Experimental thermodynamic and phase equilibria data were then used in optimizations to develop representations of the phases in the system that can be extended to include other actinide and fission products to develop multi-component models. The models that comprise this assessment very well reproduce experimentally determined oxygen potentials and the observed phase relations for the U-La-O system.},

  doi          = {10.1016/j.jnucmat.2014.09.031},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 456,

  place        = {United States},

  year         = {Fri Oct 03 00:00:00 EDT 2014},

  month        = {Fri Oct 03 00:00:00 EDT 2014}

}

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