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

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:

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)

Publication Date:: 2019-11-22

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.  doi:10.3390/app9235040.

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                    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

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                    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.

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@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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Table 1: Crystal structure of unary systems.

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Works referenced in this record:

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

Abstract

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Figures / Tables:

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A new family of heavy-fermion compounds: U4TGa12 (T=Fe, Co, Rh and Pd) journal, April 2007

Magnetic and Fermi surface properties of UTGa5 (T: Fe, Co and Pt) journal, May 2003

Thermodynamic activity measurements of U-Fe and U-Ga alloys by mass spectrometry journal, July 1992

Comment on “Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches” journal, October 2014

Solubilite du plutonium dans le fer journal, October 1967

Revision of the uranium-iron phase diagram journal, November 1984

The mechanical behavior of nonstoichiometric compounds Ni3Si, Ni3Ge, and Fe3Ga journal, January 1984

Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches journal, December 2013

Structures cristallines des phases Fe 6 Ge 5 et Fe 6 Ga 5 journal, September 1974

Phonon anomalies and local atomic displacements in the exchange-enhanced superconductor U 6 Fe journal, October 1985

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions journal, February 1948

Density-functional study of bcc Pu–U, Pu–Np, Pu–Am, and Pu–Cm alloys journal, January 2011

Thermodynamic calculation of phase equilibria of the U–Ga and U–W systems journal, October 2008

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U journal, December 2016

Thermostatics and kinetics of transformations in Pu-based alloys journal, October 2007

Theory of the crystal structures of cerium and the light actinides journal, November 1998

FeGa3 and RuGa3: Semiconducting Intermetallic Compounds journal, April 2002

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Reactions between U-Pu-Zr Alloys and Fe at 923 K journal, March 2000

Phase transformations in PuGa 1 at.% alloy: Influence of stress on δ → α’ martensitic transformation at low temperatures journal, June 2019

Magnetic and Fermi Surface Properties of UFeGa 5 journal, October 2001

Thermodynamic assessment of the Fe-U binary system journal, April 2003

The solubility of iron in solid uranium between 0.003 wt % and 0.3 wt % iron journal, March 1966

Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system I — Re-evaluation of U-Pu-Zr alloy system - journal, March 2010

Ground State Theory of δ − Pu journal, April 2000

Analysis of metal fuel/cladding metallurgical interaction during off-normal transient events with phase diagram of the U–Pu–Zr–Fe system journal, February 2005

Density-functional theory for plutonium journal, January 2019

Special points for Brillouin-zone integrations journal, June 1976

Thermodynamics and phase equilibria of the iron—uranium system journal, August 1991

Thermodynamic re-assessment of the Pu–U system and its application to the ternary Pu–U–Ga system journal, November 2014

Structural and magnetic properties of UFe6Ga6 journal, May 2006

Neutron diffraction studies of the crystalline and magnetic properties of UFe 2 journal, December 1989

Inhomogeneous Electron Gas journal, November 1964

Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys journal, March 2013

Einige strukturelle Ergebnisse an metallischen Phasen (5) journal, January 1960

The U–Ti system: Strengths and weaknesses of the CALPHAD method journal, December 2011

Enthalpies de formation des alliages liquides bismuth-étain-gallium à 723 k. Choix d’une représentation analytique des grandeurs d’excès intégrales et partielles de mélange journal, January 1975

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Reactions of Uranium-Plutonium Alloys with Iron journal, February 2001

A Study of the Iron-Rich Portion of the Fe-U Phase Diagram journal, October 1966

Phase relations in the Fe-Pu-U ternary system journal, May 2001

Thermodynamic study of the Np–Zr system journal, February 2011

Phase transformations in PuGa 1at.% alloy: Study of whole reversion process following martensitic transformation journal, December 2013

Assessing a solids-biased density-gradient functional for actinide metals journal, July 2010

Density-functional study of the U–Zr system journal, June 2009

Structural chemistry and magnetic behaviour of ternary uranium gallides U{Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt}Ga5 journal, July 1986

Crystal structure and magnetic properties of UFe5Ga7 journal, May 2009

Stability of the DO3 phase in (Fe1 − xMx)3Ga (M; 3d transition metals) journal, October 1991

Thermodynamic assessment of the Am–Pu system with input from ab initio
journal, November 2011

Generalized Gradient Approximation Made Simple
journal, October 1996

Thermodynamic evaluation of the quaternary U–Pu–Zr–Fe system – assessment of cladding temperature limits of metallic fuel in a fast reactor
journal, April 2001

Magnetic properties of U ₂ RhGa ₈ and U ₂ FeGa ₈
journal, July 2003

Précipitation dans le système fer-gallium au voisinage de 25% at Ga
journal, June 1977

Density-functional study of Zr-based actinide alloys: 2. U–Pu–Zr system
journal, August 2009

High-temperature phonon stabilization of $γ$ -uranium from relativistic first-principles theory
journal, February 2012

The Pu–U–Am system: An ab initio informed CALPHAD thermodynamic study
journal, March 2015

Phase transformations in Pu–Ga alloy: Synergy between simulations and experiments to elucidate direct and indirect reversion competition
journal, November 2013

Structures cristallines des phases Fe ₃ Ga ₄ et Cr ₃ Ga ₄
journal, February 1975

Density-functional study of Zr-based actinide alloys
journal, March 2009

Thermodynamic and transport properties of single-crystalline $U M {Ga}_{5}$ $(M = Fe, Co, Ni, Ru, Rh, Pd, Os, Ir, Pt)$
journal, July 2005

Experimental investigation of the phase equilibria and thermodynamic assessment in the U-Ga and U-Al-Ga systems
journal, February 2018

SGTE data for pure elements
journal, October 1991

Anisotropic Lattice Distortions in Random Alloys from First-Principles Theory
journal, September 2001

A new family of heavy-fermion compounds: U4TGa12 (T=Fe, Co, Rh and Pd)
journal, April 2007

Magnetic and Fermi surface properties of UTGa5 (T: Fe, Co and Pt)
journal, May 2003

Thermodynamic activity measurements of U-Fe and U-Ga alloys by mass spectrometry
journal, July 1992

Comment on “Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches”
journal, October 2014

Solubilite du plutonium dans le fer
journal, October 1967

Revision of the uranium-iron phase diagram
journal, November 1984

The mechanical behavior of nonstoichiometric compounds Ni3Si, Ni3Ge, and Fe3Ga
journal, January 1984

Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches
journal, December 2013

Structures cristallines des phases Fe ₆ Ge ₅ et Fe ₆ Ga ₅
journal, September 1974

Phonon anomalies and local atomic displacements in the exchange-enhanced superconductor $U_{6}$ Fe
journal, October 1985

Algebraic Representation of Thermodynamic Properties and the Classification of Solutions
journal, February 1948

Density-functional study of bcc Pu–U, Pu–Np, Pu–Am, and Pu–Cm alloys
journal, January 2011

Thermodynamic calculation of phase equilibria of the U–Ga and U–W systems
journal, October 2008

Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U
journal, December 2016

Thermostatics and kinetics of transformations in Pu-based alloys
journal, October 2007

Theory of the crystal structures of cerium and the light actinides
journal, November 1998

FeGa3 and RuGa3: Semiconducting Intermetallic Compounds
journal, April 2002

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Reactions between U-Pu-Zr Alloys and Fe at 923 K
journal, March 2000

Phase transformations in PuGa 1 at.% alloy: Influence of stress on δ → α’ martensitic transformation at low temperatures
journal, June 2019

Magnetic and Fermi Surface Properties of UFeGa ₅
journal, October 2001

Thermodynamic assessment of the Fe-U binary system
journal, April 2003

The solubility of iron in solid uranium between 0.003 wt % and 0.3 wt % iron
journal, March 1966

Thermodynamic database on U-Pu-Zr-Np-Am-Fe alloy system I — Re-evaluation of U-Pu-Zr alloy system -
journal, March 2010

Ground State Theory of $δ - Pu$
journal, April 2000

Analysis of metal fuel/cladding metallurgical interaction during off-normal transient events with phase diagram of the U–Pu–Zr–Fe system
journal, February 2005

Density-functional theory for plutonium
journal, January 2019

Special points for Brillouin-zone integrations
journal, June 1976

Thermodynamics and phase equilibria of the iron—uranium system
journal, August 1991

Thermodynamic re-assessment of the Pu–U system and its application to the ternary Pu–U–Ga system
journal, November 2014

Structural and magnetic properties of UFe6Ga6
journal, May 2006

Neutron diffraction studies of the crystalline and magnetic properties of UFe ₂
journal, December 1989

Inhomogeneous Electron Gas
journal, November 1964

Density-functional study of bcc U–Mo, Np–Mo, Pu–Mo, and Am–Mo alloys
journal, March 2013

Einige strukturelle Ergebnisse an metallischen Phasen (5)
journal, January 1960

The U–Ti system: Strengths and weaknesses of the CALPHAD method
journal, December 2011

Enthalpies de formation des alliages liquides bismuth-étain-gallium à 723 k. Choix d’une représentation analytique des grandeurs d’excès intégrales et partielles de mélange
journal, January 1975

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Reactions of Uranium-Plutonium Alloys with Iron
journal, February 2001

A Study of the Iron-Rich Portion of the Fe-U Phase Diagram
journal, October 1966

Phase relations in the Fe-Pu-U ternary system
journal, May 2001

Thermodynamic study of the Np–Zr system
journal, February 2011

Phase transformations in PuGa 1at.% alloy: Study of whole reversion process following martensitic transformation
journal, December 2013

Assessing a solids-biased density-gradient functional for actinide metals
journal, July 2010

Density-functional study of the U–Zr system
journal, June 2009

Structural chemistry and magnetic behaviour of ternary uranium gallides U{Fe,Co,Ni,Ru,Rh,Pd,Os,Ir,Pt}Ga5
journal, July 1986

Crystal structure and magnetic properties of UFe5Ga7
journal, May 2009

Stability of the DO3 phase in (Fe1 − xMx)3Ga (M; 3d transition metals)
journal, October 1991