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Thermodynamic inves...
Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies
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- Corcoran, E. C. (author)
- Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada.
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Fleche, J. -L (author)
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- Dupin, N. (author)
- Calcul Thermodynam, Orcet, France.
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- Sundman, Bo (author)
- KTH
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- Gueneau, C. (author)
- Univ Paris Saclay, CEA, Den Serv Corros & Comportement Mat Leur Environm, F-91191 Gif Sur Yvette, France.
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Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada Calcul Thermodynam, Orcet, France. (creator_code:org_t)
- PERGAMON-ELSEVIER SCIENCE LTD, 2018
- 2018
- English.
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In: Calphad. - : PERGAMON-ELSEVIER SCIENCE LTD. - 0364-5916 .- 1873-2984. ; 63, s. 196-211
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Annan teknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Other Engineering and Technologies (hsv//eng)
Keyword
- Mo-U-O
- Thermodynamic description
- DFT
- Ab initio
- Quasi-harmonic models
- CALPHAD
Publication and Content Type
- ref (subject category)
- art (subject category)
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