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Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies
Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada..
Calcul Thermodynam, Orcet, France..
KTH.
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2018 (English)In: Calphad, ISSN 0364-5916, E-ISSN 1873-2984, Vol. 63, p. 196-211Article in journal (Refereed) Published
Abstract [en]

This paper examines the development of a consistent thermodynamic model for the uranium (U) - molybdenum (Mo) - oxygen (0) system for incorporation into the Thermodynamics of Advanced Fuels - International Database (TAF-ID). Phase diagram data and thermodynamic properties from the literature are reviewed. Density functional theory ab initio calculations at 0 K are combined with a quasi -harmonic statistical thermodynamic model to calculate thermodynamic functions (e.g., integral Delta H-298.15K(0), S-298.15K(0), and C-p(0) (T))of the relevant ternary compounds when little or no thermodynamic literature data are available. A CALPHAD method is employed to derive a model describing the Gibbs energy functions for all the relevant ternary compounds, the liquid phase, and the gas phase of the U-Mo-O system. A consistent thermodynamic model is obtained for the Mo-U-0 system with a special emphasis placed on the oxygen rich portion of the ternary (ie., MoO2-UO2-O). Finally, supporting binary and pseudo binary diagrams (e.g., Mo-O, UO2-MoO3 and UO3-MoO3) are computed and compared to literature data.

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 63, p. 196-211
Keywords [en]
Mo-U-O, Thermodynamic description, DFT, Ab initio, Quasi-harmonic models, CALPHAD
National Category
Other Engineering and Technologies
Identifiers
URN: urn:nbn:se:kth:diva-240739DOI: 10.1016/j.calphad.2018.10.002ISI: 000453496700022Scopus ID: 2-s2.0-85055735073OAI: oai:DiVA.org:kth-240739DiVA, id: diva2:1276350
Note

QC 20190108

Available from: 2019-01-08 Created: 2019-01-08 Last updated: 2019-01-08Bibliographically approved

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