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Thermodynamic inves...
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Corcoran, E. C.Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada.
(författare)
Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies
- Artikel/kapitelEngelska2018
Förlag, utgivningsår, omfång ...
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PERGAMON-ELSEVIER SCIENCE LTD,2018
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printrdacarrier
Nummerbeteckningar
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LIBRIS-ID:oai:DiVA.org:kth-241012
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https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-241012URI
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https://doi.org/10.1016/j.calphad.2018.10.002DOI
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Språk:engelska
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Sammanfattning på:engelska
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Ämneskategori:ref swepub-contenttype
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Ämneskategori:art swepub-publicationtype
Anmärkningar
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QC 20190709
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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.
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Biuppslag (personer, institutioner, konferenser, titlar ...)
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Fleche, J. -L
(författare)
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Dupin, N.Calcul Thermodynam, Orcet, France.
(författare)
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Sundman, BoKTH(Swepub:kth)u1q5l5sh
(författare)
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Gueneau, C.Univ Paris Saclay, CEA, Den Serv Corros & Comportement Mat Leur Environm, F-91191 Gif Sur Yvette, France.
(författare)
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Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada.Calcul Thermodynam, Orcet, France.
(creator_code:org_t)
Sammanhörande titlar
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Ingår i:Calphad: PERGAMON-ELSEVIER SCIENCE LTD63, s. 196-2110364-59161873-2984
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