Controlled oxidation experiments of simulated irradiated UO2 fuel in relation to thermochemical modelling

Corcoran, E. C.; Lewis, Brent J.; Thompson, W. T.; Mouris, J.; He, Z. Y.

doi:10.1016/j.jnucmat.2010.11.063

Cited by 17 publications

(8 citation statements)

References 36 publications

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“…The fluorite structure constituent remains the major phase in LWR fuel even at high burnup as only a small fraction of uranium is consumed [14,23,24,28,29]. The phase can accommodate substantial dissolution of +3 and +4 valence atoms, and there is an exceptionally wide composition range for the lanthanide and transuranic elements which are largely, if not exclusively, present in the phase.…”

Section: Fluorite Structure Fuel Phasementioning

confidence: 99%

“…Among these were the gaseous and liquid halides, intermetallics, and binary and ternary oxides. Corcoran et al [23] noted the importance of UMoO 6 in her efforts in representing the burnup behavior of fuel, and thus the phase was included in the computational database utilizing the thermochemical values provided by Dash et al [44].…”

Section: Additional Phases and Speciesmentioning

confidence: 99%

“…Imoto [17] and Cordfunke and Konings [13] examined the separate behaviors of the various fuel constituents. Corcoran et al, [23] also performed experiments with simulated fuel compositions coupled with modeling for a limited set of the important fission products. Besides Piro et al, [10] and Corcoran et al, [23] Moriyama and Furuya [24] and Loukusa et al [25], also made some of the first efforts to apply a thermochemical free energy minimization of fuel compositions to obtain expected phase assemblages and critical values such as oxygen potential.…”

Section: Introductionmentioning

confidence: 99%

“…Corcoran et al, [23] also performed experiments with simulated fuel compositions coupled with modeling for a limited set of the important fission products. Besides Piro et al, [10] and Corcoran et al, [23] Moriyama and Furuya [24] and Loukusa et al [25], also made some of the first efforts to apply a thermochemical free energy minimization of fuel compositions to obtain expected phase assemblages and critical values such as oxygen potential. Piro et al, [10] in particular investigated reproducing the radial oxygen potential profile across an LWR fuel pellet utilizing the computed radial burnup behavior and resulting elemental distribution.…”

Section: Introductionmentioning

confidence: 99%

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Application of thermochemical modeling to assessment/evaluation of nuclear fuel behavior

Besmann

McMurray

Simunovic

2016

Calphad

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The combination of new fuel compositions and higher burn-ups envisioned for the future means that representing fuel properties will be much more important, and yet more complex. Behavior within the oxide fuel rods will be difficult to model owing to the high temperatures, and the large number of elements generated and their significant concentrations that are a result of fuels taken to high burn-up. This unprecedented complexity offers an enormous challenge to the thermochemical understanding of these systems and opportunities to advance solid solution models to describe these materials. This paper attempts to model and simulate that behavior using an oxide fuels thermochemical description to compute the equilibrium phase state and oxygen potential of LWR fuel under irradiation.

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Section: Fluorite Structure Fuel Phasementioning

confidence: 99%

Section: Additional Phases and Speciesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Application of thermochemical modeling to assessment/evaluation of nuclear fuel behavior

Besmann

McMurray

Simunovic

2016

Calphad

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“…The lack of temperature-dependent information for these phases rules out the possibility of performing reliable thermodynamic modeling studies for the performance assessment of DGRs for SNF. Because the corresponding information is available for anhydrous species, thermodynamic computations have been performed for the uraniumoxygen and sodium-uranium-oxygen system [85][86][87][88][89][90][91][92][93][94][95]. A detailed analysis of previous studies [41,[96][97][98][99][100][101][102][103][104][105] suggests that first principles methodology is an excellent complement to experimental methodology for determining the thermodynamic functions of these materials.…”

Section: Introductionmentioning

confidence: 99%

The Application of Periodic Density Functional Theory to the Study of Uranyl-Containing Materials: Thermodynamic Properties and Stability

Ruiz¹

2019

Density Functional Theory

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With the advent of increased computer capacities, improved computational resources, and easier access to large-scale computer facilities, the use of density functional theory methods has become nowadays a frequently used and highly successful approach for the research of solid-state materials. However, the study of solid materials containing heavy elements as lanthanide and actinide elements is very complex due to the large size of these atoms and the requirement of including relativistic effects. These features impose the availability of large computational resources and the use of high quality relativistic pseudopotentials for the description of the electrons localized in the inner shells of these atoms. The important case of the description of uranyl-containing materials and their properties has been faced recently. The study of these materials is very important in the energetic and environmental disciplines. Uranyl-containing materials are fundamental components of the paragenetic sequence of secondary phases that results from the weathering of uraninite ore deposits and are also prominent phases appearing from the alteration of the spent nuclear fuel. The development of a new norm-conserving relativistic pseudopotential for uranium, the use of energy density functionals specific for solids, and the inclusion of empirical dispersion corrections for describing the long-range interactions present in the structures of these materials have allowed the study of the properties of these materials with an unprecedented accuracy level. This feature is very relevant because these methods provide a safe, accurate, and cheap manner of obtaining these properties for uranium-containing materials which are highly radiotoxic, and their experimental studies demand a careful handling of the samples used. In this work, the results of recent applications of theoretical solid state methods based on density functional theory using plane waves and pseudopotentials to the determination of the thermodynamic properties and stability of uranyl-containing materials are reviewed. The knowledge of these thermodynamic properties is indispensable to model the dynamical behavior of nuclear materials under diverse geochemical conditions. The theoretical methods provide

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Nuclear Fuel Modelling and Perspectives on Canadian Efforts in Fuel Development

Piro

Prudil

Welland

et al. 2018

Ceramic Transactions Series

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Controlled oxidation experiments of simulated irradiated UO2 fuel in relation to thermochemical modelling

Cited by 17 publications

References 36 publications

Application of thermochemical modeling to assessment/evaluation of nuclear fuel behavior

Application of thermochemical modeling to assessment/evaluation of nuclear fuel behavior

The Application of Periodic Density Functional Theory to the Study of Uranyl-Containing Materials: Thermodynamic Properties and Stability

Nuclear Fuel Modelling and Perspectives on Canadian Efforts in Fuel Development

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