Long-term behavior of refractory thorium-plutonium dioxide solid solutions

Claparède, Laurent; Guigue, Mireille; Jouan, Gauthier; Nadah, Nassima; Dacheux, Nicolas; Moisy, Philippe

doi:10.1016/j.jnucmat.2016.11.007

Cited by 7 publications

(3 citation statements)

References 26 publications

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“…Plutonium-based oxides such as Pu 2 O 3 and PuO 2 are essential for the fuel components of current nuclear reactors as well as transmutation of the minor actinides from spent nuclear fuels. , A clear understanding of the physicochemical properties of plutonium-based oxides is of key importance for the safe operation and development of nuclear reactor systems and nuclear waste reprocessing , and the correct description of the oxidation and reduction processes. , The physical, chemical, and thermodynamic properties of Pu-based oxides such as the chemical bonding and electronic structure are intimately related to the states of strongly correlated 5f electrons. Conversely, the relative tendency of delocalization versus localization of strongly correlated 5f electrons is extremely sensitive to the physical and chemical environment of the Pu atom .…”

Section: Resultsmentioning

confidence: 99%

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

et al. 2022

J. Chem. Theory Comput.

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The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach relies on robust and easy-to-use implementations, and its implementation in various numerical frameworks will increase its applicability on the one hand and help crosscheck the validity of the obtained results on the other. In this work, we develop a formalism within the linear combination of numerical atomic orbital (NAO) basis set framework, which allows for merging of NAO-based DFT codes with DMFT quantum impurity solvers. The formalism is implemented by interfacing two NAO-based DFT codes with three DMFT impurity solvers, and its validity is testified by benchmark calculations for a wide range of strongly correlated materials, including 3d transition metal compounds, lanthanides, and actinides. Our work not only enables DFT+DMFT calculations using popular and rapidly developing NAO-based DFT code packages but also facilitates the combination of more advanced beyond-DFT methodologies available in these codes with the DMFT machinery.

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Section: Resultsmentioning

confidence: 99%

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

et al. 2022

J. Chem. Theory Comput.

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“…The powellite ceramic is a potential candidate for immobilizing Mo and minor actinides. A series of ceramics (Ca 1-x Li x/2 Gd x/ 2 MoO 4 ) was synthesized using a solid-state reaction method, and the sintering temperature was maintained between 525 °C and 950 °C (Fillet et al, 2004;Frugi et al, 2008;Roessler et al, 2015;Claparede et al, 2017;Meng et al, 2020). The Gd +3 ion was taken as a surrogate of minor actinide Cm +3 .…”

Section: Chemical Durability Of Ceramic Wasteformsmentioning

confidence: 99%

Matrices for radioactive waste immobilization: a review

Pilania,

Dube

2023

Front. Mater.

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Nuclear energy is considered a clean, reliable, and an inexhaustible energy source for power generation. Nuclear power is harnessed from nuclear fission reactions in a dedicated power plant. The by-products (produced in the nuclear power plant) are radioactive and pose a threat to the environment. The safe disposal of nuclear waste is vital to ensure the sustainable use of the nuclear energy. The immobilization of radioactive waste before final disposal is essential for the interim storage and transportation. This review summarizes the recent work on glass, ceramics, and glass–ceramics matrices to immobilize high-level waste. The synthesis methods, leaching behavior, and radiation resistance of matrices are discussed briefly.

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“…Plutonium (Pu)-based oxides such as Pu 2 O 3 and PuO 2 are essential for the fuel components in current nuclear reactors, as well as transmutation of the minor actinides from spent nuclear fuels [103,104]. A clear understanding of the physio-chemical properties of plutoniumbased oxides is of key importance for the safe operation and development of nuclear reactor systems and nuclear waste reprocessing [105,106], and the correct description of the oxidation and reduction processes [107,108].…”

Section: Pu2o3 and Puo2mentioning

confidence: 99%

Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks

Qu¹,

Xu²,

Li³

et al. 2022

Preprint

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Long-term behavior of refractory thorium-plutonium dioxide solid solutions

Cited by 7 publications

References 26 publications

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

Density Functional Theory Plus Dynamical Mean Field Theory within the Framework of Linear Combination of Numerical Atomic Orbitals: Formulation and Benchmarks

Matrices for radioactive waste immobilization: a review

Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks

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