Thermodynamic investigations of the uranium-molybdenum-oxygen system by a coupling of density functional theory and CALPHAD methodologies

Corcoran, E. C.Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada. (author)

QC 20190709
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.

Fleche, J. -L (author)
Dupin, N.Calcul Thermodynam, Orcet, France. (author)
Sundman, BoKTH(Swepub:kth)u1q5l5sh (author)
Gueneau, C.Univ Paris Saclay, CEA, Den Serv Corros & Comportement Mat Leur Environm, F-91191 Gif Sur Yvette, France. (author)
Royal Mil Coll Canada, Dept Chem & Chem Engn, Kingston, ON, Canada.Calcul Thermodynam, Orcet, France. (creator_code:org_t)

By the author/editor: Corcoran, E. C.; Fleche, J. -L; Dupin, N.; Sundman, Bo; Gueneau, C.

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