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Assessing Relativistic Effects and Electron Correlation in the Actinide Metals Th to Pu
Open AccessArticle

Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys

Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, CA 94550, USA
CEA-Centre de Valduc, 21120 Is sur Tille, France
Authors to whom correspondence should be addressed.
Appl. Sci. 2019, 9(23), 5040;
Received: 11 October 2019 / Revised: 7 November 2019 / Accepted: 15 November 2019 / Published: 22 November 2019
The interaction of actinides and actinide alloys such as the δ-stabilized Pu-Ga alloy with iron is of interest to understand the impurity effects on phase stability. A newly developed and self-consistent CALPHAD thermodynamic database is presented which covers the elements: Pu, U, Fe, Ga across their whole composition and temperature ranges. The phase diagram and thermodynamic properties of plutonium-iron (Pu-Fe) and uranium-iron (U-Fe) systems are successfully reassessed, with emphasis on the actinide rich side. Density functional theory (DFT) calculations are performed to validate the stability of the stoichiometric (Pu,U)6Fe and (Pu,U)Fe2 compounds by computing their formation enthalpies. These data are combined to construct the Pu-U-Fe ternary phase diagram. The thermodynamic assessment of Fe-Ga is presented for the first time and application to the quaternary Pu-U-Fe-Ga system is discussed. View Full-Text
Keywords: actinides; CALPHAD; impurities; thermodynamics; plutonium-alloys actinides; CALPHAD; impurities; thermodynamics; plutonium-alloys
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Moore, E.E.; Turchi, P.E.; Landa, A.; Söderlind, P.; Oudot, B.; Belof, J.L.; Stout, S.A.; Perron, A. Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys. Appl. Sci. 2019, 9, 5040.

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