Engineering topics

Simon, Pierre-Clement A.

Publications and source records attributed to Simon, Pierre-Clement A..

10 records

DOE OSTI2024

Deployment of BISON models of fuel restructuring at high burnup and related fission gas behavior in UO 2

This milestone report details the advancements made in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to improve the modeling of fission gas behavior in high burnup UO 2 nuclear fuel in the BISON fuel performance code. As nuclear fuel is pushed to higher burnups, significant microstructural changes occur within the fuel, including the formation of a high burnup structure (HBS) on the pellet rim and a dark zone deeper within the pellet. These regions, characterized by subgrain formation and increased pore densities, have critical implications for fission gas behavior and release, which are not well understood. The modeling capabilities in BISON did not adequately predict these phenomena, leading to an underestimation of fuel restructuring and - potentially - of fission gas release. To address these gaps, this milestone focused on three key objectives: (1) reviewing and assessing Sifgrs's capabilities for low burnup fuel, on which high burnup capabilities rely, (2) validating and expanding HBS fission gas modeling capabilities, including investigating mechanisms for fission gas release from HBS, and (3) expanding Sifgrs to enable modeling of dark zone formation and its effects on fission gas behavior. These objectives were achieved and are described herein. The achievements of this NEAMS milestone are significant for the industry's goal of burnup extension. The improved predictive modeling capabilities for both low- and high-burnup conditions enhance our understanding of fuel performance under both normal operations and transient scenarios. Although goals were reached, future work is necessary to validate these models against experimental data and quantify their accuracy in different conditions. In parallel, mechanistic modeling efforts should continue to extend and refine these capabilities to increase accuracy while reducing reliance on empirical models. This will ensure robust performance across a broader range of conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Phase-field modeling for restructuring in the dark zone of high burnup UO 2

This report summarizes the mesoscale modeling work performed in fiscal year 2024 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstructural evolution and restructuring observed in the dark regions of high burnup UO 2 nuclear fuel. This is the first attempt to realistically simulate the restructuring behavior observed in different region of a high burnup fuel. We employ a grand-potential based phase-field model to concurrently evaluate the formation of subgrains and growth of fission bubbles within the fuel. A energy-based subgrain formation criteria is introduced to simulate the restructuring process. Effect of different initial conditions and different modeling parameters are studies systematically to capture how each of these parameters influence the characteristics of the restructured fuel. It is observed that the subgrain formation begins around existing fission gas bubbles and then proceeds towards triple junctions, grain boundaries and grain interiors. It is demonstrated that restructuring is influenced by a combination of initial dislocation densities, subgrain formation rate, and temperature. Rate of restructuring increases with increase in fuel temperature. A restructuring bias is observed within the microstructure due to variation in defect accumulation among different grains. Furthermore, bubble sizes and distribution does not have a significant effect on rate of restructuring. The predicted microstructures resembles the characteristics of the restructured regions as observed in experiments. Finally, a correlation is presented that demonstrates the evolution of the restructuring volume fraction as a function of local effective burnup. This work provides a first of its kind restructuring model for darkzone that can be used by BISON for performance prediction of high burnup UO 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Lower length scale model for palladium attack of silicon carbide in TRISO fuel

TRistructural ISOtropic (TRISO) particle fuels rely on silicon carbide (SiC) as the primary barrier for metallic fission product (FP) release. Palladium (Pd) generated by fission degrades the SiC layer, resulting in the formation of lamellar layers of palladium silicides (PdxSi) and carbon (C) perpendicular to the direction of attack. The Pd attack has been hypothesized to be responsible for failure of the SiC layer and enhance FP release. To better understand and quantify Pd attack of SiC in TRISO particles, a multiscale, mechanistic model of Pd transport is being developed by the NEAMS program. Previous work provided an initial hypothesis for modeling lamellar microstructure formation in SiC due to Pd attack using a phase-field model. The work described in this report builds on the previous model by using molecular dynamics (MD) simulations to parameterize the phase-field model kinetics, and build a reduced order model in BISON using the improved mesoscale Pd penetration model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

POEM

User manual for software POEM (Platform of Optimal Experiment Management).

42 ENGINEERING↗

DOE OSTI2023

Compare predictions of transient fission gas release by empirical and mechanistic models to experiments in high burnup UO 2 fuel

Understanding and predicting fuel performance at high burnup require improving our understanding of transient fission gas release. High-burnup operations enable new mechanisms of fission gas release, which affect fuel performance. The Nuclear Regulatory Commission has recently published its interpretation of existing fuel fragmentation, relocation, and dispersal data in a research information letter. There, transient fission gas release was identified as one of the main factors that contributes to fuel fragmentation, relocation, and dispersal, and therefore limits fuel extension to high burnup. However, transient fission gas release is a complex phenomenon that cannot be fully described by simple empirical descriptions. This report summarizes the development of a mechanistic model for high-burnup transient fission gas release in the fuel performance code BISON. This research was supported by the Nuclear Energy Advanced Modeling and Simulation program during fiscal year 2023 to improve our understanding of high-burnup transient fission gas release and ability to predict it as a function of operation history. To support the development of a mechanistic transient fission gas release model, the existing Simple Integrated Fission Gas Release and Swelling (Sifgrs) model in BISON has been completely refactored to make it more modular and extensible. This effort supports the model's application to high-burnup conditions, its extension to other fuel forms, and the continuous improvement of its current features. Once refactoring was completed, models for high-burnup structure formation, fission gas transfer from non-restructured fuel to high-burnup structure, high-burnup structure intragranular and intergranular fission gas behavior, high-burnup structure bubble evolution, fuel pulverization, and the resulting transient fission gas release were tested and implemented in the Simple Integrated Fission Gas Release and Swelling (Sifgrs) model or tightly coupled to it. The new mechanistic model was then compared to an empirical model developed in parallel by a Nuclear Energy University Program project using a Studsvik high-burnup loss-of-coolant-accident assessment case. Finally, the report details the preliminary BISON results for a benchmark activity organized by the Nuclear Energy Agency to evaluate fuel performance codes' predictive capabilities for burst fission gas release. This work represents an important step toward a mechanistic understanding of fission gas release in high-burnup conditions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2023

Multi-scale fission product release model with comparison to AGR data

TRistructural ISOtropic (TRISO) particle fuel is central to several advanced, high-temperature reactor designs. Each particle consists of a fuel kernel encapsulated by three layers of carbon and ceramics that prevent the release of fission products and ensure physical integrity. Despite outstanding retention properties, fission product release has been observed from intact particles. To better understand and quantify fission product release from TRISO particles, a multiscale, mechanistic model of fission product transport is being developed by the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. Previous work focused on silver (Ag) transport and improved Ag release predictions. The work described in this report builds on this experience to better understand cesium (Cs) transport in silicon carbide (SiC), the main barrier to the release of fission products. Atomistic simulations provide bulk and grain boundary (GB) Cs diffusivities in SiC, which are used by phase field simulations in the mesoscale code Marmot to determine the temperature, microstructure, and irradiation-dependent Cs diffusivity at the mesoscale in SiC. This approach attributes the different temperature regimes experimentally observed for Cs diffusivities in SiC to a transition from bulk-dominated diffusivity at high temperatures to a GB-dominated regime at low temperatures, providing new insight. The multiscale, mechanistic effective diffusivity is then implemented in the fuel performance code BISON and further validated by comparing Cs release predictions from Advanced Gas Reactor (AGR)-1 and AGR-2 post-irradiation measurements. The new model improves BISON’s predictability. This document also reports improvements made on Ag transport modeling by accounting for different GB types having different diffusivities. Moreover, this report details preliminary efforts to model palladium (Pd) attack of the SiC at the mesoscale using a phase field approach. Pd attack and its impact on accelerated Ag transport remains a misunderstood phenomenon, and we use the model to demonstrate that the formation of lamellae that has been observed in experiments can be explained by the reaction of Pd with SiC to form alternating layers of graphite and Pd 2 Si. This effort aims to improve our understanding of the reaction and eventually provide a model for BISON to account for Pd penetration and its effects on fission product release.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Tritium Transport Modeling at the Pore Scale in Ceramic Breeder Materials Using TMAP8

Fusion reactors depend on the blanket material to breed and release tritium at the same rate or faster than it is consumed by the fusion reaction. Cellular ceramic breeders (CCBs) are dense materials that can maintain a high tritium breeding ratio while promoting tritium release because of highly connected pores. Assessing the tritium breeding capabilities of these materials requires a combination of extensive experimental and modeling efforts. In this work, we develop and calibrate a multiphysics model of tritium transport. This novel model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. We perform a sensitivity analysis and calibrate the model by comparing its predictions against experimental measurements of deuterium absorption. The calibrated model is then used to model tritium absorption in samples with different pore microstructures to investigate the effect of pore interconnectivity on tritium absorption. The model is part of the development of the multiscale, multiphysics framework for tritium transport [i.e., the Tritium Migration Analysis Program (TMAP8)], which is itself built on top of the finite-element multiphysics framework multiphysics object-oriented simulation environment (MOOSE). This study demonstrates some of TMAP8’s capabilities and is the first step toward assessing the tritium breeding capabilities of ceramic breeder material designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Investigation of δ zirconium hydride morphology in a single crystal using quantitative phase field simulations supported by experiments

In light water nuclear reactors, waterside corrosion of the cladding material leads to the production of hydrogen, a fraction of which is picked up by the zirconium cladding and precipitates into brittle hydride particles. These nanoscale hydride particles aggregate into mesoscale hydride clusters. The principal stacking direction of the nanoscale hydrides precipitated in the cladding tube changes from circumferential in the absence of applied stress to radial under circumferential applied stress. A quantitative phase field model has been developed to predict the hydride morphology observed experimentally and identify the mechanisms responsible for nanoscale hydride stacking. The model focuses on nanoscale hydride precipitation in a single zirconium grain with a detailed description of the anisotropic elastic contribution. The model predictions concerning the shape, orientation, and stacking behavior of nanoscale hydride are analyzed and compared with experimental observations. The model accurately accounts for the experimentally observed elongated nanoscale hydride shape and the stacking of hydrides along the basal plane of the hexagonal zirconium matrix. When investigating the role of applied stress in hydride morphology, the model challenges some of the mechanisms previously proposed to explain hydride reorientation. Finally, although hydride reorientation has been hypothesized to be caused by a change in nanoscale hydride shape, the current study shows that these mechanisms are unlikely to occur.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Assessment Approach to Advanced Fuel Models

This document constitutes completion of the NEAMS milestone M3MS-21IN0201016, which is titled: Assessment of advanced fuel improvements. In this report we present: (1) simulations of separate effects creep tests for uranium alloy and HT-9; (2) examples of standardizing and updating metallic fuel assessments to include the latest models and key output figures of merit, which is coordinated with LANL to better evaluate advanced models; (3) examples of how the FIPD database at ANL is integrated into metallic fuel assessment cases; and finally (4) documentation of fuel-specific figures of merit and the BISON review process for assessments with best practices for preparing and reviewing finite element simulations in the appendix.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Atomistic and mesoscale simulations to determine effective diffusion coefficient of fission products in SiC

The silicon carbide (SiC) layer in tristructural isotropic (TRISO) particles serves as the barrier to prevent escape of fission products produced in the fuel kernel. Knowing the diffusion coefficient of fission products through SiC is critical to determining whether fission gas can escape from the particle. It has been observed in experiments that Ag accumulated in grain boundaries and triple junctions in SiC. It is hypothesized that grain boundary diffusion is the primary pathway by which fission products penetrate the SiC layer. In this report, the effective diffusion coefficient of the fission product Ag through the grain boundary network is calculated using a combination of atomistic and phase-field methods. The grain boundary diffusion coefficient is calculated using molecular dynamics simulations. The bulk diffusion coefficient is determined using a combination of density functional theory and nudged elastic band methods. An effective diffusion coefficient is calculated, accounting for the grain structure using a phase-field method. The effective diffusion coefficient will be incorporated into Bison and fission product release calculations are compared to available experimental data.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗