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

Moore, Emily E.; Turchi, Patrice E. A.; Landa, Alexander; Söderlind, Per; Oudot, Benoit; Belof, Jonathan L.; Stout, Stephen A.; Perron, Aurélien

doi:10.3390/app9235040

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

Journal Article · 22 November 2019 · Applied Sciences

DOI: https://doi.org/10.3390/app9235040 · OSTI ID:1631522

Moore, Emily E. ^[1]; Turchi, Patrice E. A. ^[1]; Landa, Alexander ^[1]; Söderlind, Per ^[1]; Oudot, Benoit ^[2]; Belof, Jonathan L. ^[1]; Stout, Stephen A. ^[1]; Perron, Aurélien ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
CEA-Centre de Valduc, Is sur Tille (France)

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.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1631522

Report Number(s):: LLNL-JRNL--787645; 985384

Journal Information:: Applied Sciences, Journal Name: Applied Sciences Journal Issue: 23 Vol. 9; ISSN ASPCC7; ISSN 2076-3417

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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