Phase-field modeling of void migration and growth kinetics in materials under irradiation and temperature field

Li, Yulan; Hu, Sanmei; X, Sun; Gao, Fei; Henager, Charles H.; Khaleel, Mohammad A.

doi:10.1016/j.jnucmat.2010.09.048

Cited by 71 publications

(33 citation statements)

References 42 publications

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“…We further neglect the small thermal-equilibrium vacancy concentration and write the defect generation rate as G 0 = G 0 V. For this model system, we find that the evolution of c v (t) and c i (t) depends on the temperature and c s and can be characterized in several regimes separated by different time scales τ, including initial buildup without reaction, dominant vacancy-interstitial mutual recombination and final vacancy and interstitial annihilation by sinks. Physically, it is easy to understand that the initial buildup and recombination regimes correspond to the 'ultra-fast' atomic-scale modeling, while the interstitial and vacancy annihilation regimes are associated with the 'slow' mesoscopic-scale modeling which may be simulated using the so-called rate theory (Singh and Zinkle, 1993) or phase field model (Li et al, 2010).…”

Section: R T C R T J R T C T G R T R R T C R T C R T C R R T C R T C mentioning

confidence: 99%

Multi-Timescale Microscopic Theory for Radiation Degradation of Electronic and Optoelectronic Devices

Huang¹,

Gao²,

Cardimona³

et al. 2015

American Journal of Space Science

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A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultra-fast displacement cascade, intermediate defect stabilization and cluster formation, as well as slow defect reaction and migration. Realistic interatomic potentials are employed in molecular-dynamics calculations for the first two stages up to 100 ns as well as for the system composed of layers with thicknesses of hundreds of times the lattice constant. These quasi-steady-state results for individual layers are input into a ratediffusion theory as initial conditions to calculate the steady-state distribution of point defects in a mesoscopic-scale layered-structure system, including planar biased dislocation loops and spherical neutral voids, on a much longer time scale. Assisted by the density-functional theory for specifying electronic properties of point defects, the resulting spatial distributions of these defects and clusters are taken into account in studying the degradation of electronic and optoelectronic devices, e.g., carrier momentum-relaxation time, defect-mediated non-radiative recombination, defect-assisted tunneling of electrons and defect or charged-defect Raman scattering as well. Such theoretical studies are expected to be crucial in fully understanding the physical mechanism for identifying defect species, performance degradations in field-effect transistors, photo-detectors, light-emitting diodes and solar cells and in the development of effective mitigation methods during their microscopic structure design stages.

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Section: R T C R T J R T C T G R T R R T C R T C R T C R R T C R T C mentioning

confidence: 99%

Multi-Timescale Microscopic Theory for Radiation Degradation of Electronic and Optoelectronic Devices

Huang¹,

Gao²,

Cardimona³

et al. 2015

American Journal of Space Science

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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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“…Phase field models have been developed to predict gas bubble microstructure evolution in nuclear fuels [86], void migration and growth kinetics in materials under irradiation and temperature field [87] shown in Fig. 6, void evolution and swelling in materials under irradiation [88], and void nucleation and growth in irradiated metals [89].…”

Section: Modeling Of Ceramic Waste Formsmentioning

confidence: 99%

Challenges in Modeling the Degradation of Ceramic Waste Forms

Devanathan¹,

Gao²,

X³

2011

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We identify the state of the art, gaps in current understanding, and key research needs in the area of modeling the long-term degradation of ceramic waste forms for nuclear waste disposition. The directed purpose of this report is to define a roadmap for Waste IPSC needs to extend capabilities of waste degradation to ceramic waste forms, which overlaps with the needs of the subcontinuum scale of FMM (fundamental methods and method) interests. The key knowledge gaps are in the areas of i) methodology for developing reliable interatomic potentials to model the complex atomic-level interactions in waste forms; ii) characterization of water interactions at ceramic surfaces and interfaces; and iii) extension of atomic-level insights to the long time and distance scales relevant to the problem of actinide and fission product immobilization.

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Phase-field modeling of void migration and growth kinetics in materials under irradiation and temperature field

Cited by 71 publications

References 42 publications

Multi-Timescale Microscopic Theory for Radiation Degradation of Electronic and Optoelectronic Devices

Multi-Timescale Microscopic Theory for Radiation Degradation of Electronic and Optoelectronic Devices

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

Challenges in Modeling the Degradation of Ceramic Waste Forms

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