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

Perron, Aurélien; Ravat, B.; Oudot, B.; Lalire, F.; Mouturat, K.; Delaunay, F.

doi:10.1016/j.actamat.2013.07.060

Cited by 12 publications

(5 citation statements)

References 27 publications

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“…The thermodynamic assessment of the Pu-Ga system has been performed by Turchi et al and a complete description of the literature, data, crystal structures and models used is given in [26,34]. This thermodynamic database has been successfully used to study martensitic transformation and reversion in Pu-Ga alloys [35,36]. Thus, this database has been considered unchanged in the present work and the resulting Pu-Ga phase diagram is shown in Fig.…”

Section: Pu-u-ga Predictionsmentioning

confidence: 99%

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

Perron

Turchi

Landa

et al. 2014

Journal of Nuclear Materials

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Section: Pu-u-ga Predictionsmentioning

confidence: 99%

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

Perron

Turchi

Landa

et al. 2014

Journal of Nuclear Materials

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“…The use of DFT-predicted properties related to the CALPHAD assessment constrains the optimization and certifies the resulting thermodynamical database, both in terms of phase stability and energetics. CALPHAD has been successful in predicting complex phase transformation in plutonium alloys [43,44] and first-principles-informed CALPHAD assessments for actinide systems have become customary in recent years [45][46][47][48].…”

Section: Calphad Methodsmentioning

confidence: 99%

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

et al. 2020

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Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition to the relativistic spin-orbit interaction for the electronic structure and it is combined with anharmonic, temperature dependent, lattice dynamics derived from the self-consistent ab initio lattice dynamics (SCAILD) method. The obtained thermodynamics are compared to results from simpler quasi-harmonic theory and experimental data. Formation enthalpy, specific heat, and Gibbs energy calculated from the anharmonic model are validated by direct comparison with a calculation of phase diagram (CALPHAD) assessment of PuC and sub-stochiometric PuC0.896. Overall, the theory reproduces CALPHAD results and measured data for PuC rather well, but the comparison is hampered by the sub-stoichiometric nature of plutonium monocarbide. It was found that a bare theoretical approach that ignores spin-orbit and orbital-orbital coupling (orbital polarization) of the plutonium 5f electrons promotes too soft phonons and Gibbs energies that are incompatible with that of the CALPHAD assessment of the experimental data. The investigation of PuC suggests that the electronic structure is accurately described by plutonium 5f electrons as “band like” and delocalized, but correlate through spin polarization, orbital polarization, and spin-orbit coupling, in analogy to previous findings for plutonium metal.

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“…As the thermodynamic assessments and their applications to the Pu-U [1,37], Pu-Ga [1,[38][39][40][41], U-Ga [5,6] and Pu-U-Ga [1,42] systems are already available in the literature, the present study will only focus on the remaining systems (i.e., Pu-Fe, U-Fe, Fe-Ga, Pu-U-Fe, Pu-Fe-Ga, and U-Fe-Ga).…”

Section: Literature Reviewmentioning

confidence: 99%

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

et al. 2019

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

Cited by 12 publications

References 27 publications

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

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

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

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

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