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

Perron, A.; Turchi, P. E. A.; Landa, A.; Oudot, B.; Ravat, B.; Delaunay, F.

doi:10.1016/j.jnucmat.2016.09.012

Title: Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

Abstract

We present a newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. We included the previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) in the database and is briefly described in the present work. In conclusion, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.

Authors:

Perron, A. ^[1]; Turchi, P. E. A. ^[1];

^[1]; Oudot, B. ^[2]; Ravat, B. ^[2]; Delaunay, F. ^[2]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Alternative Energies and Atomic Energy Commission (CEA), Is sur Tille (France)

Publication Date:: Thu Dec 01 00:00:00 EST 2016

Research Org.:: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1336994

Alternate Identifier(s):: OSTI ID: 1411093

Report Number(s):: LLNL-JRNL-695436
Journal ID: ISSN 0022-3115

Grant/Contract Number:: AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Nuclear Materials

Additional Journal Information:: Journal Volume: 482; Journal Issue: C; Journal ID: ISSN 0022-3115

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Perron, A., Turchi, P. E. A., Landa, A., Oudot, B., Ravat, B., and Delaunay, F. Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U.  United States: N. p., 2016. 
Web.  doi:10.1016/j.jnucmat.2016.09.012.

Copy to clipboard


                    Perron, A., Turchi, P. E. A., Landa, A., Oudot, B., Ravat, B., & Delaunay, F. Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U.  United States.  https://doi.org/10.1016/j.jnucmat.2016.09.012

Copy to clipboard


                    Perron, A., Turchi, P. E. A., Landa, A., Oudot, B., Ravat, B., and Delaunay, F. Thu .  
"Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U".  United States.  https://doi.org/10.1016/j.jnucmat.2016.09.012.  https://www.osti.gov/servlets/purl/1336994.

Copy to clipboard


                    
@article{osti_1336994,

  title        = {Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U},

  author       = {Perron, A. and Turchi, P. E. A. and Landa, A. and Oudot, B. and Ravat, B. and Delaunay, F.},

  abstractNote = {We present a newly developed self-consistent CALPHAD thermodynamic database involving Al, Am, Ga, Pu, and U. A first optimization of the slightly characterized Am-Al and completely unknown Am-Ga phase diagrams is proposed. To this end, phase diagram features as crystal structures, stoichiometric compounds, solubility limits, and melting temperatures have been studied along the U-Al → Pu-Al → Am-Al, and U-Ga → Pu-Ga → Am-Ga series, and the thermodynamic assessments involving Al and Ga alloying are compared. In addition, two distinct optimizations of the Pu-Al phase diagram are proposed to account for the low temperature and Pu-rich region controversy. We included the previously assessed thermodynamics of the other binary systems (Am-Pu, Am-U, Pu-U, and Al-Ga) in the database and is briefly described in the present work. In conclusion, predictions on phase stability of ternary and quaternary systems of interest are reported to check the consistency of the database.},

  doi          = {10.1016/j.jnucmat.2016.09.012},

  journal      = {Journal of Nuclear Materials},

  number       = C,

  volume       = 482,

  place        = {United States},

  year         = {Thu Dec 01 00:00:00 EST 2016},

  month        = {Thu Dec 01 00:00:00 EST 2016}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Accepted Manuscript (DOE)

Publisher's Version of Record

https://doi.org/10.1016/j.jnucmat.2016.09.012

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 7 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Works referenced in this record:

Phase stability and phase transformations in Pu–Ga alloys
journal, January 2004

Hecker, S. S.; Harbur, D. R.; Zocco, T. G.
Progress in Materials Science, Vol. 49, Issue 3-4
DOI: 10.1016/S0079-6425(03)00032-X

Atomic structure and phase transformations in Pu alloys
journal, August 2009

Schwartz, A. J.; Cynn, H.; Blobaum, K. J. M.
Progress in Materials Science, Vol. 54, Issue 6
DOI: 10.1016/j.pmatsci.2009.03.003

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

Turchi, P. E. A.; Kaufman, L.; Zhou, Shihuai
Journal of Alloys and Compounds, Vol. 444-445
DOI: 10.1016/j.jallcom.2006.10.046

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

Ravat, B.; Oudot, B.; Perron, A.
Journal of Alloys and Compounds, Vol. 580
DOI: 10.1016/j.jallcom.2013.04.142

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

Perron, A.; Ravat, B.; Oudot, B.
Acta Materialia, Vol. 61, Issue 19
DOI: 10.1016/j.actamat.2013.07.060

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

Perron, A.; Turchi, P. E. A.; Landa, A.
Journal of Nuclear Materials, Vol. 454, Issue 1-3
DOI: 10.1016/j.jnucmat.2014.07.051

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

Turchi, P. E. A.; Landa, A. I.; Söderlind, P. A.
Journal of Nuclear Materials, Vol. 418, Issue 1-3
DOI: 10.1016/j.jnucmat.2011.06.034

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

Perron, A.; Turchi, P. E. A.; Landa, A.
Journal of Nuclear Materials, Vol. 458
DOI: 10.1016/j.jnucmat.2014.12.101

A binary database for III–V compound semiconductor systems
journal, April 1994

Ansara, I.; Chatillon, C.; Lukas, H. L.
Calphad, Vol. 18, Issue 2
DOI: 10.1016/0364-5916(94)90027-2

Thermodynamic modeling of the Al–U and Co–U systems
journal, February 2008

Wang, J.; Liu, X. J.; Wang, C. P.
Journal of Nuclear Materials, Vol. 374, Issue 1-2
DOI: 10.1016/j.jnucmat.2007.06.023

Simulation of UAl4 growth in an UAl3/Al diffusion couple
journal, July 2011

Kniznik, L.; Alonso, P. R.; Gargano, P. H.
Journal of Nuclear Materials, Vol. 414, Issue 2
DOI: 10.1016/j.jnucmat.2011.04.056

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

Wang, J.; Liu, X. J.; Wang, C. P.
Journal of Nuclear Materials, Vol. 380, Issue 1-3
DOI: 10.1016/j.jnucmat.2008.07.009

SGTE data for pure elements
journal, October 1991

Dinsdale, A. T.
Calphad, Vol. 15, Issue 4
DOI: 10.1016/0364-5916(91)90030-N

Al-U (Aluminum-Uranium)
journal, July 2012

Okamoto, H.
Journal of Phase Equilibria and Diffusion, Vol. 33, Issue 6
DOI: 10.1007/s11669-012-0089-x

Al-Pu (Aluminum-Plutonium)
journal, April 2009

Okamoto, H.
Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 3
DOI: 10.1007/s11669-009-9506-1

The Al-Am (Aluminum-Americium) system
journal, June 1989

Kassner, M. E.; Peterson, D. E.
Bulletin of Alloy Phase Diagrams, Vol. 10, Issue 3
DOI: 10.1007/BF02877513

Ga-U (gallium-uranium)
journal, February 1993

Okamoto, H.
Journal of Phase Equilibria, Vol. 14, Issue 1
DOI: 10.1007/BF02652175

Ga-Pu (Gallium-Plutonium)
journal, February 2009

Okamoto, H.
Journal of Phase Equilibria and Diffusion, Vol. 30, Issue 2
DOI: 10.1007/s11669-009-9475-4

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

Redlich, Otto; Kister, A. T.
Industrial & Engineering Chemistry, Vol. 40, Issue 2
DOI: 10.1021/ie50458a036

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

Muggianu, Yves-Marie; Gambino, Michèle; Bros, Jean-Pierre
Journal de Chimie Physique, Vol. 72
DOI: 10.1051/jcp/1975720083

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

Bajaj, Saurabh; Landa, Alexander; Söderlind, Per
Journal of Nuclear Materials, Vol. 419, Issue 1-3
DOI: 10.1016/j.jnucmat.2011.08.050

A thermodynamic study of the Pu–Am–O system
journal, July 2011

Gotcu-Freis, P.; Colle, J. -Y.; Guéneau, C.
Journal of Nuclear Materials, Vol. 414, Issue 3
DOI: 10.1016/j.jnucmat.2011.05.014

Alloying behaviour among U, Np, Pu and Am predicted with the Brewer valence bond model
journal, April 1993

Ogawa, Toru
Journal of Alloys and Compounds, Vol. 194, Issue 1
DOI: 10.1016/0925-8388(93)90636-2

The solubility limits of aluminum in delta plutonium and some revisions of the plutonium-aluminum phase diagram
journal, February 1962

Ellinger, F. H.; Land, C. C.; Miner, W. N.
Journal of Nuclear Materials, Vol. 5, Issue 2
DOI: 10.1016/0022-3115(62)90096-X

The Al−Pu (Aluminum-Plutonium) system
journal, August 1989

Kassner, M. E.; Peterson, D. E.
Bulletin of Alloy Phase Diagrams, Vol. 10, Issue 4
DOI: 10.1007/BF02882380

Ga-U (Gallium-Uranium)
journal, September 2008

Okamoto, H.
Journal of Phase Equilibria and Diffusion, Vol. 29, Issue 5
DOI: 10.1007/s11669-008-9364-2

Contribution to the uranium–gallium phase diagram
journal, October 2007

Salhov, S.; Kimmel, G.; Dariel, M. P.
Journal of Alloys and Compounds, Vol. 444-445
DOI: 10.1016/j.jallcom.2006.11.118

The 5f localization/delocalization in square and hexagonal americium monolayers: a FP-LAPW electronic structure study
journal, April 2006

Gao, D.; Ray, A. K.
The European Physical Journal B, Vol. 50, Issue 3
DOI: 10.1140/epjb/e2006-00152-7

Computational modeling of actinide materials and complexes
journal, November 2010

Söderlind, Per; Kotliar, G.; Haule, K.
MRS Bulletin, Vol. 35, Issue 11
DOI: 10.1557/mrs2010.715

Modeling of structural and compositional homogenization of plutonium-1 weight percent gallium alloys
journal, March 2001

Mitchell, Jeremy N.; Gibbs, Frank E.; Zocco, Thomas G.
Metallurgical and Materials Transactions A, Vol. 32, Issue 13
DOI: 10.1007/s11661-001-1000-2

Similar Records in DOE PAGES and OSTI.GOV collections:

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

Journal Article Moore, Emily E. ; Turchi, Patrice E. A. ; Landa, Alexander ; ... - Applied Sciences

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 aremore »« less
Cited by 14
https://doi.org/10.3390/app9235040

Full Text Available
Thermodynamic database development: Al-Am-Ga-Pu-U

Technical Report Perron, A. ; Turchi, P. E. A. ; Landa, A. ; ...

The goal of this study is about the thermodynamic re-assessment of the Plutonium- Uranium (Pu-U) system as a first step leading to the development of a plutonium-based thermodynamic database (i.e., Pu with Al, Am, Ga, Mo, U…) with resulting phase diagrams and associated thermodynamic data. Indeed, phase stability trends and phase diagrams of multi-component nuclear materials are crucial for predicting properties and performance under normal, hypothetical or even accidental conditions. This work is based on a coupling between ab initio energetics, phenomenological thermodynamics models - based on the CALPHAD (CALculation of PHAse Diagrams) approach - and the use of themore »« less
https://doi.org/10.2172/1124865

Full Text Available
THERMODYNAMICS AND KINETICS OF PHASE TRANSFORMATIONS IN PLUTONIUM ALLOYS - PART I

Technical Report Turchi, P A ; Kaufman, L ; Liu, Z ; ...

In this report we investigate order, stability, and phase transformations for a series of actinide-based alloys. The statics and kinetics of precipitation and ordering in this class of alloys are modeled with a scheme that couples fundamental information on the alloy energetics obtained from experimental and assessed thermo-chemical data to the CALPHAD approach commonly used in industry for designing alloys with engineering specificity with the help of the Thermo-Calc software application. The CALPHAD approach is applied to the study of the equilibrium thermodynamic properties of Pu-based alloys, Pu-X, where X=Al, Fe, Ga. The assessment of the equilibrium phase diagrams inmore »« less
https://doi.org/10.2172/895082

Full Text Available
Status Report on the Development of a Thermodynamic Database for Use with Metallic Fuel Design

Program Document Jiang, Chao ; Mariani, Robert D

The scope of this FY18 milestone involves the development of a high fidelity thermodynamic database for the U-Mo-Ti-Zr system to support the accelerated design of new pseudo binary U-xM metallic fuel, where M is a ternary metallic additive composed of Mo, Ti and Zr and x is the additive amount. Based on the previous assessment of the Mo-Ti-Zr ternary system performed in FY17, a complete set of thermodynamic model parameters describing the U-Mo-Ti-Zr quaternary system over the entire composition and temperature range have been developed in this work using the CALPHAD (CALculation of PHAse Diagrams) approach with inputs from bothmore »« less
Full Text Available
Development of a thermodynamic database for a new fuel alloy design

Technical Report Jiang, Chao ; Mariani, Robert

The scope of the FY17 milestone involved the development of a thermodynamic database for the Mo-Ti-Zr ternary system to support the design of new pseudo-binary actinide-M fuel alloy, where M is a ternary metallic additive composed of Mo, Ti and Zr. Optimization of thermodynamic parameters for the three binary subsystems, Mo-Zr, Mo-Ti and Zr-Ti, has been performed using the CALPHAD (CALculation of PHAse Diagrams) approach with inputs from both experiments gathered from the literature and density functional theory (DFT) total energy calculations performed in this work. Using the present database, the stability range of the bcc phase in the Mo-Ti-Zrmore »« less
https://doi.org/10.2172/1472116

Full Text Available

Similar Records

Title: Thermodynamic assessments and inter-relationships between systems involving Al, Am, Ga, Pu, and U

Abstract

Citation Formats

Phase stability and phase transformations in Pu–Ga alloys journal, January 2004

Atomic structure and phase transformations in Pu alloys journal, August 2009

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

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

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

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

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

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

A binary database for III–V compound semiconductor systems journal, April 1994

Thermodynamic modeling of the Al–U and Co–U systems journal, February 2008

Simulation of UAl4 growth in an UAl3/Al diffusion couple journal, July 2011

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

SGTE data for pure elements journal, October 1991

Al-U (Aluminum-Uranium) journal, July 2012

Al-Pu (Aluminum-Plutonium) journal, April 2009

The Al-Am (Aluminum-Americium) system journal, June 1989

Ga-U (gallium-uranium) journal, February 1993

Ga-Pu (Gallium-Plutonium) journal, February 2009

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

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

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

A thermodynamic study of the Pu–Am–O system journal, July 2011

Alloying behaviour among U, Np, Pu and Am predicted with the Brewer valence bond model journal, April 1993

The solubility limits of aluminum in delta plutonium and some revisions of the plutonium-aluminum phase diagram journal, February 1962

The Al−Pu (Aluminum-Plutonium) system journal, August 1989

Ga-U (Gallium-Uranium) journal, September 2008

Contribution to the uranium–gallium phase diagram journal, October 2007

The 5f localization/delocalization in square and hexagonal americium monolayers: a FP-LAPW electronic structure study journal, April 2006

Computational modeling of actinide materials and complexes journal, November 2010

Modeling of structural and compositional homogenization of plutonium-1 weight percent gallium alloys journal, March 2001

Phase stability and phase transformations in Pu–Ga alloys
journal, January 2004

Atomic structure and phase transformations in Pu alloys
journal, August 2009

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

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

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

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

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

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

A binary database for III–V compound semiconductor systems
journal, April 1994

Thermodynamic modeling of the Al–U and Co–U systems
journal, February 2008

Simulation of UAl4 growth in an UAl3/Al diffusion couple
journal, July 2011

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

SGTE data for pure elements
journal, October 1991

Al-U (Aluminum-Uranium)
journal, July 2012

Al-Pu (Aluminum-Plutonium)
journal, April 2009

The Al-Am (Aluminum-Americium) system
journal, June 1989

Ga-U (gallium-uranium)
journal, February 1993

Ga-Pu (Gallium-Plutonium)
journal, February 2009

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

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

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

A thermodynamic study of the Pu–Am–O system
journal, July 2011

Alloying behaviour among U, Np, Pu and Am predicted with the Brewer valence bond model
journal, April 1993

The solubility limits of aluminum in delta plutonium and some revisions of the plutonium-aluminum phase diagram
journal, February 1962

The Al−Pu (Aluminum-Plutonium) system
journal, August 1989

Ga-U (Gallium-Uranium)
journal, September 2008

Contribution to the uranium–gallium phase diagram
journal, October 2007

The 5f localization/delocalization in square and hexagonal americium monolayers: a FP-LAPW electronic structure study
journal, April 2006

Computational modeling of actinide materials and complexes
journal, November 2010

Modeling of structural and compositional homogenization of plutonium-1 weight percent gallium alloys
journal, March 2001