Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels

Hu, Sanmei; Henager, Charles H.; Heinisch, Howard L.; Stan, Marius; Baskes, M. I.; Valone, Steven M.

doi:10.1016/j.jnucmat.2009.03.017

Cited by 114 publications

(73 citation statements)

References 46 publications

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“…Furthermore, this information is useful for models that explore the kinetics of He diffusion, trapping (clustering), and detrapping (emission), such as rate theory models, [32][33][34][35] kinetic Monte Carlo models, 36,37 and/or phase field models. 38,39 The grain boundary itself and its atomic configuration within these alloy systems plays a significant role in trapping point defects and various atomic species. There have been a number of recent studies using both first principles and molecular dynamic simulations that have examined how solutes and impurities segregate to grain boundaries within bcc metals.…”

Section: Introductionmentioning

confidence: 99%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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Articles you may be interested inBinding energetics of substitutional and interstitial helium and di-helium defects with grain boundary structure in - The objective of this research is to explore the formation/binding energetics and length scales associated with the interaction between He n V clusters and grain boundaries in bcc a-Fe. In this work, we calculated formation/binding energies for 1-8 He atoms in a monovacancy at all potential grain boundary (GB) sites within 15 Å of the ten grain boundaries selected (122106 simulations total). The present results provide detailed information about the interaction energies and length scales of 1-8 He atoms with grain boundaries for the structures examined. A number of interesting new findings emerge from the present study. First, the R3(112) "twin" GB has significantly lower binding energies for all He n V clusters than all other boundaries in this study. For all grain boundary sites, the effect of the local environment surrounding each site on the He n V formation and binding energies decreases with an increasing number of He atoms in the He n V cluster. Based on the calculated dataset, we formulated a model to capture the evolution of the formation and binding energy of He n V clusters as a function of distance from the GB center, utilizing only constants related to the maximum binding energy and the length scale. V C 2014 AIP Publishing LLC.

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Section: Introductionmentioning

confidence: 99%

Binding of HenV clusters to α-Fe grain boundaries

Tschopp

Gao

Solanki³

2014

Journal of Applied Physics

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“…Several attempts have been made to apply mesoscale methods to model the different processes associated with fission gas diffusion and release from UO 2 fuel [32][33][34][35]. While the results of these efforts are encouraging, challenges remain to demonstrate the predictive nature of applying mesoscale methods to the complexities of nuclear fuel materials because of the lack of quantifiable benchmarking of these methods.…”

Section: Fission Gas Behavior In Uo 2 Fuelmentioning

confidence: 99%

Mesoscale Benchmark Demonstration Problem 1: Mesoscale Simulations of Intra-granular Fission Gas Bubbles in UO2 under Post-irradiation Thermal Annealing

Li¹,

Hu²,

Montgomery³

et al. 2012

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SUMMARYA study was conducted to evaluate the capabilities of different numerical methods used to represent microstructure behavior at the mesoscale for irradiated material using an idealized benchmark problem. The purpose of the mesoscale benchmark problem was to provide a common basis for assessing several mesoscale methods to identify the strengths and areas of improvement in the predictive modeling of microstructure evolution. In this work, mesoscale models (phase-field, Potts, and kinetic Monte Carlo) developed by Pacific Northwest National Laboratory, Idaho National Laboratory, Sandia National Laboratory, and Oak Ridge National Laboratory were used to calculate the evolution kinetics of intragranular fission gas bubbles in UO 2 fuel under post-irradiation thermal annealing conditions. The benchmark problem was constructed to include important microstructural evolution kinetics of intragranular fission gas bubble behavior, such as the atomic diffusion of Xe atoms, U vacancies, and O vacancies; the effect of vacancy capture and emission from defects; and the elastic interaction on nonequilibrium gas bubbles. An idealized set of assumptions and a common set of thermodynamic and kinetic data were imposed on the benchmark problem to simplify the mechanisms considered. The modeling capabilities of different methods are compared against selected experimental and simulation results. These comparisons find that while the phase-field methods and Potts kinetic Monte Carlo methods are able to incorporate several of the mechanisms that influence intra-granular bubble growth and coarsening, the Potts model is challenged by the low solubility and long-range diffusion necessary to simulate this problem correctly. The statistical-mechanical nature of Potts kMC requires large ensembles with long simulation times to treat this problem. Future efforts are recommended to construct increasingly more complex mesoscale benchmark problems to further verify and validate the predictive capabilities of the mesoscale modeling methods used in this study.

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“…Applications of the PF method in predicting microstructure evolution in solidification and solid state phase transition have been reviewed in several articles. [46][47][48][49][50][51][52][53] During the past decade, the PF approach has been applied to study microstructure evolutions in irradiated nuclear materials such as gas bubble evolution in nuclear fuels, [54][55][56][57][58][59][60][61][62] void formation and evolution, [63][64][65][66][67][68][69][70][71][72][73] void and gas bubble lattice formation, 62,74 void migration under temperature gradient, [75][76][77] SIA loop growth kinetics, [78][79][80] precipitation, [81][82][83][84][85][86][87][88][89][90] grain growth and recrystallization. [91]…”

Section: Introductionmentioning

confidence: 99%

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

Sun

et al. 2017

npj Comput Mater

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127

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Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme environments of intense irradiation and high temperature. This paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical, thermal, and magnetic properties. The paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution in irradiated nuclear materials. Then, the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution in irradiated nuclear materials are reviewed. The review shows that (1) Phase field models can correctly describe important phenomena such as spatial-dependent generation, migration, and recombination of defects, radiation-induced dissolution, the Soret effect, strong interfacial energy anisotropy, and elastic interaction; (2) The phase field method can qualitatively and quantitatively simulate two-dimensional and three-dimensional microstructure evolution, including radiation-induced segregation, second phase nucleation, void migration, void and gas bubble superlattice formation, interstitial loop evolution, hydrate formation, and grain growth, and (3) The Phase field method correctly predicts the relationships between microstructures and properties. The final section is dedicated to a discussion of the strengths and limitations of the phase field method, as applied to irradiation effects in nuclear materials. npj Computational Materials (2017) 3:16 ; doi:10.1038/s41524-017-0018-y INTRODUCTIONHigh energy particle (such as neutron, ion, and electron) radiation can create major changes in the shape and thermo-mechanical properties of nuclear fuels and structural components of nuclear reactors. These changes are caused by radiation-induced evolution of compositions and microstructures. The main effects of radiation on reactor materials are: (1) dimensional change associated with gas bubble swelling, void swelling, grain growth, and creep; 1-5 (2) loss of ductility and increase in ductile-brittle transition temperature (DBTT) due to the formation of secondphase precipitates, self-interstitial atomic (SIA) loops, and dislocation networks; 6, 7 (3) oxidation and corrosion accelerated by high temperature, fission products, and radiation damage; 8-10 and (4) local and bulk changes in chemical composition, including irradiation-enhanced segregation of alloy components and phase separation.11-17 Figure 1 shows typical microstructures observed in irradiated materials.9, 18-21 The radiation-induced heterogeneity of the microstructures depends on the initial phase and defect structure of the fresh (non-irradiated) materials and on the type and severity of the radiation environment. Fundamental understanding of heterogeneous three-dimensional microstructure evolution is crucial to the development of advanced radiation tolerant materials that can significa...

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Phase-field modeling of gas bubbles and thermal conductivity evolution in nuclear fuels

Cited by 114 publications

References 46 publications

Binding of HenV clusters to α-Fe grain boundaries

Binding of HenV clusters to α-Fe grain boundaries

Mesoscale Benchmark Demonstration Problem 1: Mesoscale Simulations of Intra-granular Fission Gas Bubbles in UO2 under Post-irradiation Thermal Annealing

A review: applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

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