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

Abstract

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.

Authors:
 [1];  [1];  [1];  [1];  [2];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. CEA-Centre de Valduc, Is sur Tille (France)
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1631522
Report Number(s):
LLNL-JRNL-787645
Journal ID: ISSN 2076-3417; ASPCC7; 985384
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Applied Sciences
Additional Journal Information:
Journal Volume: 9; Journal Issue: 23; Journal ID: ISSN 2076-3417
Publisher:
MDPI
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Moore, Emily E., Turchi, Patrice E. A., Landa, Alexander, Söderlind, Per, Oudot, Benoit, Belof, Jonathan L., Stout, Stephen A., and Perron, Aurélien. Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys. United States: N. p., 2019. Web. https://doi.org/10.3390/app9235040.
Moore, Emily E., Turchi, Patrice E. A., Landa, Alexander, Söderlind, Per, Oudot, Benoit, Belof, Jonathan L., Stout, Stephen A., & Perron, Aurélien. Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys. United States. https://doi.org/10.3390/app9235040
Moore, Emily E., Turchi, Patrice E. A., Landa, Alexander, Söderlind, Per, Oudot, Benoit, Belof, Jonathan L., Stout, Stephen A., and Perron, Aurélien. Fri . "Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys". United States. https://doi.org/10.3390/app9235040. https://www.osti.gov/servlets/purl/1631522.
@article{osti_1631522,
title = {Development of a CALPHAD Thermodynamic Database for Pu-U-Fe-Ga Alloys},
author = {Moore, Emily E. and Turchi, Patrice E. A. and Landa, Alexander and Söderlind, Per and Oudot, Benoit and Belof, Jonathan L. and Stout, Stephen A. and Perron, Aurélien},
abstractNote = {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.},
doi = {10.3390/app9235040},
journal = {Applied Sciences},
number = 23,
volume = 9,
place = {United States},
year = {2019},
month = {11}
}

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