Atomistic simulations of thermodynamic properties of Xe gas bubbles in U10Mo fuels

Hu, Sanmei; Joshi, Vineet V.; Lavender, Curt A.

doi:10.1016/j.jnucmat.2017.04.016

Cited by 31 publications

(15 citation statements)

References 43 publications

(63 reference statements)

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“…The values of p in and p in2 are the same. At lower burnup levels, the average pressures are much higher than those of the intergranularbubble inner pressures, which results from the contribution of the extremely high intragranular-bubble inner pressure (Hu et al, 2017).…”

Section: The Porosity and Gas-bubble Inner Pressurementioning

confidence: 91%

Macro-Mesoscale In-Pile Thermal-Mechanical Behavior Simulation of a UMo/Zr Monolithic Fuel Plate

et al. 2022

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UMo/Zr monolithic fuel plates have a promising application prospect in high flux research reactors. To prolong the service life and achieve safety design, the in-pile macro-mesoscale thermal-mechanical behavior of the fuel plate needs further simulation research. In this study, for the fuel meat, the theoretical models of the equivalent fission gas bubble volume fraction, the gas-bubble inner pressure and the maximum skeleton stress are developed, with the effects of bubble distribution pattern involved. The application into the simulation of the in-pile macro-mesoscale thermal-mechanical behavior of the UMo/Zr monolithic fuel plate indicates that the maximum skeleton stress of the fuel meat basically rises with the burn-up, and may reach four times of the macroscale first principal stress of the fuel meat. The distribution patterns of the gas bubbles in the fuel meat might have a distinct influence on the maximum skeleton stress, and the most conservative results of the simple cubic arrangement can be used for the failure prediction of the fuel meat.

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Section: The Porosity and Gas-bubble Inner Pressurementioning

confidence: 91%

Macro-Mesoscale In-Pile Thermal-Mechanical Behavior Simulation of a UMo/Zr Monolithic Fuel Plate

et al. 2022

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“…One important assumption is made in this work that only the monomers of Xe atom and vacancy are mobile (n − p = q − n = 1). The assumption is now known to be not fully correct, as several simulation studies have proposed that the XeVa 2 complex is possibly mobile in bcc U10Mo [22]. This type of solute-defect complex, if stable at the high temperature burnup condition, can provide an additional diffusion pathway for Xe to migrate by vacancy-assisted mechanisms.…”

Section: Methodsmentioning

confidence: 99%

Lower length scale informed improvements to Bison U-Pu-Zr fuel swelling model

Aagesen

Jokisaari

2020

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Due to renewed interest in metallic fuels from the U-(Pu)-Zr material system, significant improvements have recently been made to BISON's capability to simulate metallic fuel, particularly in the area of swelling. In this report, lower length scale simulations that have been conducted to inform the engineering-scale models in BISON during FY20 are described. For the high-temperature regions of the fuel that are dominated by the γ phase of U-(Pu)-Zr, two new models for swelling have implemented in BISON. Phase-field simulations were conducted to calculate parameters for these and other BISON models that control when gaseous swelling ceases and fission gas release begins. For the low-temperature regions of the fuel dominated by the α phase of uranium, microstructurally resolved simulations of pore growth and crystal deformation were performed to understand the effect of irradiation-generated crystal shape changes. Conformally meshed microstructures with pores were simulated with a crystal plasticity model and with a burnup eigenstrain model. Plastic deformation will not cause pore size to increase; burnup eigenstrain (irradiation-induced crystal shape changes) will increase the volume of existing porosity and cause it to become anisotropic in shape. Additional model development work for early-stage fission gas cluster/bubble formation in the γ phase were performed, by coupling with defect clustering within cluster dynamics framework. Sensitivity analysis were conducted to identify the critical thermo-kinetic parameters needed for rigorous assessment.

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“…Meanwhile, the calculated vacancy and SIA formation energies in U and Mo agree well with the ab initio calculation results, which proved that the potential may be used to predict the defect behaviors. Xiao H. [22] and Hu S. [23] also used this potential in their simulations. Consequently, it is believed that the potential is suitable to be used for our simulation.…”

Section: Simulation Methodsmentioning

confidence: 99%

Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations

2019

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The behaviors of xenon in molybdenum were studied using molecular statics andmolecular dynamics simulations. The diffusion mechanism of xenon atoms was studied combiningmolecular dynamics, nudged elastic band, and temperature-accelerated dynamics methods. Thevacancy-assisted diffusion mechanism was analyzed and the corresponding energy barriers werecalculated. The clustering process of scattered xenon atoms was studied at an elevated temperature.Xenon bubbles were observed to form when the concentration of xenon atoms exceeded a thresholdconcentration value. Meanwhile, the interaction of xenon bubble and vacancies was investigated viathe nudged elastic band method. The results showed that there exists a region around the xenonbubble where the migration energy of vacancy is significantly influenced. This work provides usefulinsights towards a better understanding of the behaviors of xenon in molybdenum.

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Atomistic simulations of thermodynamic properties of Xe gas bubbles in U10Mo fuels

Cited by 31 publications

References 43 publications

Macro-Mesoscale In-Pile Thermal-Mechanical Behavior Simulation of a UMo/Zr Monolithic Fuel Plate

Macro-Mesoscale In-Pile Thermal-Mechanical Behavior Simulation of a UMo/Zr Monolithic Fuel Plate

Lower length scale informed improvements to Bison U-Pu-Zr fuel swelling model

Xenon Diffusion Mechanism and Xenon Bubble Nucleation and Growth Behaviors in Molybdenum via Molecular Dynamics Simulations

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