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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Distinct Surface and Bulk Thermal Behaviors of LiNi 0.6 Mn 0.2 Co 0.2 O 2 Cathode Materials as a Function of State of Charge

Understanding how structural and chemical transformations take place in particles under thermal conditions can inform designing thermally robust electrode materials. Such a study necessitates the use of diagnostic techniques that are capable of probing the transformations at multiple length scales and at different states of charge (SOC). In this study, the thermal behavior ofLiNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC-622) was examined as a function of SOC, using an array of bulk and surface-sensitive techniques. In general, thermal stability decreases as lithium content is lowered and conversion in the bulk to progressively reduced metal oxides (spinels, rock salt) occurs as the temperature is raised. Hard X-ray absorption spectroscopy (XAS) and X-ray Raman spectroscopy (XRS) experiments, which probe the bulk, reveal that Ni and Co are eventually reduced when partially delithiated samples (regardless of the SOC) are heated, although Mn is not. Surface-sensitive synchrotron techniques, such as soft XAS and transmission X-ray microscopy (TXM), however, reveal that for 50% delithiated samples, apparent oxidation of nickel occurs at particle surfaces under some circumstances. This is partially compensated by reduction of cobalt but may also be a consequence of redistribution of lithium ions upon heating. TXM results indicate the movement of reduced nickel ions into particle interiors or oxidized nickel ions to the surface or both. These experiments illustrate the complexity of the thermal behavior of NMC cathode materials. The study also informs the importance of investigating the surface and bulk difference as a function of SOC when studying the thermal behaviors of battery materials.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydropower Energy Storage Capacity (HESC) Dataset

The Hydropower Energy Storage Capacity (HESC) Dataset catalogs characteristics that are relevant to evaluating reservoir storage and estimates of energy storage capacity based on varying levels of detail. Hydropower dams and reservoirs were included based on information from the National Inventory of Dams (NID; USACE, 2021) and Global Reservoir and Dam (GRanD v1.3) and Existing Hydropower Assets datasets. These data provide a foundation for understanding available resources at existing hydropower facilities and their potential to provide storage of energy and more flexible generation. Estimates of energy storage capacity include: • Level 1 – nominal energy storage capacity based on maximum storage capacities and hydraulic head • Level 2 – nominal energy storage capacity based on historical models or observations of reservoir volume and hydraulic head. These estimates are provided based on capacity from the entire historical period as well as monthly values. • Level 3 – modeled energy generation based on volume-elevation relationships, historical storage, observed/modeled inflows, and hydraulic capacity of turbines and calculated both as overall and on a monthly basis. • Level 4 – modeled energy generation incorporating information from Level 3 and operational constraints. For facilities where installed capacity is known, there are also estimates for discharge duration (the length of time when a facility could provide generation at a given capacity).

13 HYDRO ENERGY↗
DOE OSTI2020

The effect of local chemical ordering on Frank-Read source activation in a refractory multi-principal element alloy

In this work, we investigate the operation of Frank-Read (FR) sources in a refractory multi-principal element alloy (MPEA). Simulations of discrete dislocation motion in MPEAs is enabled by the development of a phase field dislocation dynamics model that treats the atomic-scale fluctuations in lattice energies across the glide plane, present due to local ordering in the chemical composition within the nominally random MPEA atomic structure. We consider, through simulation, a range of length scales over which ordering occurs, varying from short-range lengths, a few times dislocation core width, to long-range lengths, an order of magnitude longer than the core. Characteristic of this body-centered cubic MPEA, the simulations also include screw/edge character dependence in glide resistance, as informed by atomic scale simulation. The critical stresses to activate the source for the same source size are found to be statistically distributed, as a direct consequence of the underlying variation in lattice energy. Furthermore, analysis of critical state for activating edge and screw FR sources in the MPEA reveals that FR source operation occurs via a two-step mechanism, involving athermal kink-pair formation, unlike the conventional FR source operation in a material with no composition fluctuations. This mechanism lowers the average critical stress required to activate the FR source and causes the statistical dispersion in critical stress to depend on the range of composition ordering. More importantly, it leads to a more severe dependence of source strength on FR source length than predicted by line tension alone.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Scaling Laws of Exciton Recombination Kinetics in Low Dimensional Halide Perovskite Nanostructures

Carrier recombination is a crucial process governing the optical properties of a semiconductor. Although various theoretical approaches have been utilized to describe carrier behaviors, a quantitative understanding of the impact of defects and interfaces in low dimensional semiconductor systems is still elusive. Here, we develop a model system consisting of chemically tunable, highly luminescent halide perovskite nanocrystals to illustrate the role of carrier diffusion and material dimensionality on the carrier recombination kinetics and luminescence efficiency. Our advanced synthetic methods provide a well-controlled colloidal system consisting of nanocrystals with different aspect ratios, halide compositions, and surface conditions. Using this system, we reveal the scaling laws of photoluminescence quantum yield and radiative lifetime with respect to the aspect ratio of nanocrystals. The scaling laws derived herein are not only a phenomenological observation but proved a powerful tool disentangling the carrier dynamics of microscopic systems in a quantitative and interpretable manner. The investigation of our model system and theoretical formulation bring to light the dimensionality, as a hidden constraint on carrier dynamics, and identify the diffusion length as an important parameter that distinguishes nanoscale and macroscale carrier behaviors. Furthermore, the conceptual distinction in carrier dynamics in different dimensionality regimes informs new design rules for optical devices where complex microstructures are involved.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On the origin of red spirals: does assembly bias play a role?

The formation of the red spirals is a puzzling issue in the standard picture of galaxy formation and evolution. Most studies attribute the colour of the red spirals to different environmental effects. We analyze a volume limited sample from the SDSS to study the roles of small-scale and large-scale environments on the colour of spiral galaxies. We compare the star formation rate, stellar age and stellar mass distributions of the red and blue spirals and find statistically significant differences between them at 99.9% confidence level. The red spirals inhabit significantly denser regions than the blue spirals, explaining some of the observed differences in their physical properties. However, the differences persist in all types of environments, indicating that the local density alone is not sufficient to explain the origin of the red spirals. Using an information theoretic framework, we find a small but non-zero mutual information between the colour of spiral galaxies and their large-scale environment that are statistically significant (99.9% confidence level) throughout the entire length scale probed. Such correlations between the colour and the large-scale environment of spiral galaxies may result from the assembly bias. Thus both the local environment and the assembly bias may play essential roles in forming the red spirals. The spiral galaxies may have different assembly history across all types of environments. We propose a picture where the differences in the assembly history may produce spiral galaxies with different cold gas content. Such a difference would make some spirals more susceptible to quenching. Finally, in all environments, the spirals with high cold gas content could delay the quenching and maintain a blue colour, whereas the spirals with low cold gas fractions would be easily quenched and become red.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Near-continuum, hypersonic oxygen flow over a double cone simulated by direct simulation Monte Carlo informed from quantum chemistry

A large-scale, fully resolved direct simulation Monte Carlo (DSMC) computation of a non-equilibrium, reactive flow of pure oxygen over a double cone is presented. Under the simulated near-continuum conditions, the computational demands are shown to be significant because of the wide range of length scales that must be resolved. Therefore, robust grid adaption capabilities and efficient parallelization of the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code that is utilized in this work are essential. The thermochemical and transport collision models were selected for efficiency and simplicity. First-principles data, obtained from the highly accurate direct molecular simulation method, were used to inform the collision models’ parameters. Importantly, because SPARTA implements molecular collision models using collision-specific energies, the resulting macroscopic relaxation rates were evaluated a posteriori via zero-dimensional heat bath simulations. The comparisons of surface properties, namely heat flux and pressure, show very close agreement with previous computational fluid dynamics (CFD) results. Differences with the measurements were found to be similar to the CFD simulations. The unresolved discrepancy with the measurements could be due to inconsistent free stream conditions with the actual experimental data or missing physical phenomena altogether, for example atomic and molecular oxygen electronically excited states, three-dimensional effects, or more complex gas–surface interactions. As shown in this work, the advantages of obtaining a DSMC particle solution for these flows reside in the method's ability to be directly informed from first principles and to seamlessly describe internal energy non-equilibrium for all modes. With the advent of exascale computing and beyond, particle methods will be an increasingly important tool to verify the validity of physical assumptions in reduced-order models via fully resolved, experimental-scale simulations, down to the level of molecular-level distributions.

Mechanics↗
DOE OSTI2023

I Know I'm Right, But Does My Phone?

Transportation is the largest source of green-house gas emissions in the United States. Reducing transportation emissions depends on human travel behavior, which relies on local land use and planning. Travel diaries, consisting of sequences of trips between places for a particular individual, are typically used to instrument human travel behavior. However, these diaries are only as accurate as the underlying methods used to construct them. Travel diary algorithms have been a popular research topic since the advent of GPS tracking surveys. Mode inference algorithms in particular have been well represented in literature. However, these algorithms have typically been validated using prompted recall of pre-segmented trips, which doesn't account for segmentation error, thus disregarding the continuity of mode inference. Furthermore, phone operating systems and applications have adopted battery-conserving techniques, but we are not aware of prior work that has characterized the resulting data collection errors or evaluated procedures to mitigate them. We introduce a framework to evaluate accuracy of trip length computations and mode inference. We develop a temporal alignment procedure in analyzing continuous mode-segmented trajectories for groups of trips. We then apply our framework to evaluate an example set of travel diary algorithms from the open-source OpenPATH travel diary platform against MobilityNet, a public dataset containing information from three artificial timelines that cover 15 different travel modes. Our results show that inference based on an integration with map features results in weighted F_1 scores of 0.60 (iOS) and 0.74 (android). We also show that OpenPATH tends to under count trip length, with mean of signed relative error of -0.0438 on android and -0.0704 on iOS. We hope that other travel diary algorithms will be evaluated using this standardized process, and that the results used to understand and improve the state-of-the-art in this field.

ADVANCED PROPULSION SYSTEMS,ENERGY PLANNING, POLIC↗
DOE OSTI2025

Approximately 15% of Miscanthus yield is lost at current commercial cutting heights in Iowa

Various works have quantitatively characterized the effects of environmental and management factors on Miscanthus x giganteus Greef et Deu (mxg) yield and, therefore, anticipated land requirement per unit production. However, little work has addressed the effects of cutting height, which may significantly contribute to the difference between the standing aboveground biomass at harvest (i.e., biological yield) and harvested yield. This study quantitatively characterized the effect of cutting height using a replicated nitrogen trial of a 5-year-old mxg stand in southeast Iowa and related this information to observations of cutting height in nearby commercial fields. Nitrogen fertilizer did not significantly change the relationship of the stem segment mass to length, and overall, a 1-cm stem segment contributes 0.5% of the total stem biomass within the bottom 44 cm of the stem. This results in an average harvest loss of 15% of the aboveground standing biomass when cutting at 30 cm, typically seen in commercial mxg fields in eastern Iowa. Cutting height should be considered when accurately predicting commercial mxg harvest yields and changes in soil organic carbon in a commercial mxg agroecosystem.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Evaluation of light collection from highly scattering media using wavelength-shifting fibers

Opaque scintillators are designed to have a short scattering length such that scintillation photons are probabilistically confined to a small region of space about their origin. The benefit of this feature is that information on the interaction event topology can be recorded with greater fidelity than in traditional highly transparent media with sensors at large distances from the light production region. Opaque scintillator detectors rely on wavelength-shifting fibers to extract the scintillation light; however, the efficiency of light collection has not yet been directly measured in experiment. We measured the efficiency of light collection as a function of the optical parameters of an opaque liquid and the distance from the origin of the light to the fiber. We use the experimental data to validate a Monte Carlo model of light transport and collection and discuss a simple diffusion model that reproduces the results of Monte Carlo simulation with high fidelity. Furthermore, this combination of validated models has the potential for use in predictions of performance in various designs of future opaque scintillator detectors such as LiquidO.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Simultaneous Development of Antiferromagnetism and Local Symmetry Breaking in a Kagome Magnet (Co 0.45 Fe 0.55 )Sn

CoSn and FeSn, two kagome-lattice metals, have recently attracted significant attention as hosts of electronic flat bands and emergent physical properties. However, current understandings of their physical properties are limited to knowledge of the average crystal structure. Here, we report the Fe-doping induced coemergence of the antiferromagentic (AFM) order and local symmetry breaking in (Co 0.45 Fe 0.55 )Sn. Rietveld analysis on the neutron and synchrotron X-ray diffraction data indicates A-type antiferromagnetic order with the moment pointing perpendicular to the kagome layers, associated with the anomaly in the MSn(1) 2 Sn(2) 4 (M = Co/Fe) octahedral distortion and the lattice constant c. Reverse Monte Carlo (RMC) modeling of the synchrotron X-ray total scattering results captured the subtle local orthorhombic distortion involving off-axis displacements of Sn(2). Our results indicate that the stable hexagonal lattice above T N becomes unstable once the A-type AFM order is formed below T N . Here we argue that the local symmetry breaking has a magnetic origin, since the spatially varied M–Sn(2) bond lengths arise from out-of-plane magnetic exchange coupling J c via the exchange pathway M–Sn(2)–M. Our study provides comprehensive information on the crystal structure in both long-range scale and local scale, unveiling unique coupling between AFM order, octahedral distortion, and hidden local symmetry breaking.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Regime-specific Cloud Vertical Overlap Characteristics from Radar and Lidar Observations at the ARM sites

Climate and numerical weather prediction models require assumptions to represent the vertical distribution of subgrid-scale clouds, which have radiative transfer implications. In this study, nearly 25 years of ground-based radar and lidar observations of vertical cloud profiles at the Atmospheric Radiation Measurement Program (ARM) Southern Great Plains (SGP) site are utilized to derive cloud vertical overlap characteristics from the Cloud Type (CLDTYPE) data product. Here, the cloud vertical overlap characteristics are further separated by cloud regime by considering seven cloud types (i.e., low cloud, congestus, deep convection, altocumulus, altostratus, cirrostratus, and cirrus) as well as periods of shallow cumulus. The decorrelation length scale (i.e., exponential transition from maximum to random overlap with layer separation) is found to vary by cloud regime, ranging between 0.04 km for cirrostratus paired with cirrus to 4.58 km for low cloud paired with cirrus at SGP. Cloud vertical overlap characteristics are also considered for other ARM sites including the Tropical Western Pacific (TWP), North Slope of Alaska (NSA), and Eastern North Atlantic (ENA) sites amongst other shorter term ARM deployments globally. The decorrelation length scale ranged globally from 1.03 km in the Arctic Ocean to 3.06 km in Manacapuru, Brazil. Globally, the decorrelation length scale by cloud regime exhibited similarities (e.g., for cirrus paired with cirrus) and differences (e.g., congestus paired with cirrus). The results could help inform development of cloud vertical overlap assumptions within operational numerical weather prediction models and potentially improve prediction of radiative fluxes for weather, climate, and renewable energy forecasting.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

An Initial Look at the Magnetic Design of a 150 mm Aperture High-Temperature Superconducting Magnet With a Dipole Field of 8 to 10 T

High-temperature superconducting REBa 2 Cu 3 O 7-$x$ (rebco) conductors have the potential to generate a high magnetic field over a broad temperature range. The corresponding accelerator magnet technology, still in its infancy, can be attractive for future energy-frontier particle colliders such as a multi-TeV muon collider. To help develop the technology, we explore the requirements and potential characteristics of a rebco magnet, operating at 4.2 or 20 K, with a dipole field of 8-10 T in a clear aperture of 150 mm. We use the canted cos $\theta$ magnet configuration to reduce the electromagnetic stresses on the conductors. We present the resulting dipole fields, field gradients for combined-function cases, conductor stresses, magnet dimensions and conductor lengths. We also discuss the conductor performance that is required to achieve the target dipole field at 4.2 and 20 K. In conclusion, the information can provide useful input to the development of rebco magnet and conductor technology for collider-ring magnets in a muon collider.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Data for Approximately 15% of Miscanthus Yield is Lost at Current Commercial Cutting Heights in Iowa

Various works have quantitatively characterized the effects of environmental and management factors on Miscanthus x giganteus Greef et Deu ( mxg ) yield and, therefore, anticipated land requirement per unit production. However, little work has addressed the effects of cutting height, which may significantly contribute to the difference between the standing aboveground biomass at harvest (i.e., biological yield) and harvested yield. This study quantitatively characterized the effect of cutting height using a replicated nitrogen trial of a 5-year-old mxg stand in southeast Iowa and related this information to observations of cutting height in nearby commercial fields. Nitrogen fertilizer did not significantly change the relationship of the stem segment mass to length, and overall, a 1-cm stem segment contributes 0.5% of the total stem biomass within the bottom 44 cm of the stem. This results in an average harvest loss of 15% of the aboveground standing biomass when cutting at 30 cm, typically seen in commercial mxg fields in eastern Iowa. Cutting height should be considered when accurately predicting commercial mxg harvest yields and changes in soil organic carbon in a commercial mxg agroecosystem.

Biomass Analytics↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NOx during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

02 PETROLEUM↗
DOE OSTI2022

Design and Optimization of Structured Multi-Functional Trapping Catalysts for Conversion of Hydrocarbons and NOx from Diesel and Advanced Combustion Engines

Oxides of nitrogen in the form of nitric oxide (NO) and nitrogen dioxide (NO 2 ) commonly referred to as NOx, is one of the two chemical precursors that lead to ground-level ozone, a ubiquitous air pollutant in urban areas. A major source of NOx is generated by equipment and vehicles powered by diesel engines, which have a combustion exhaust that contains NOx in the presence of excess O 2 . Vehicular emission control catalysts are ineffective in eliminating CO, hydrocarbons, and NO x during engine cold-start when exhaust temperatures are below 200°C. The objective of the project was to develop and demonstrate a multi-functional, catalyzed trap that enables vehicles with advanced combustion strategies to meet Tier 3 emissions standards while achieving the 150 °C challenge for sustained co-oxidation of HCs and CO and ≥90% NO trapping and release during warmup. Specifically, the multi-functional Lean HC+NOx (LHCNT) was developed for application in the exhaust aftertreatment of conventional diesel engines and engines having low temperature combustion (LTC) regimes. Activities included the design and synthesis of adsorbents and catalysts, screening and evaluation. Passive NOx absorbers (PNA), hydrocarbon (HC) traps, and oxidation catalysts (OC) were evaluated for use in series or as integrated devices. Predictive tools were developed utilizing the characterization and analysis of these materials, and an emission system was designed and optimized utilizing the catalyst systems. Microkinetic models were developed for the PNA for the simple NO-only feed and complex feed containing CO, H 2 , and model hydrocarbons (ethylene and dodecane). A first-principles, mechanistic-based model of the PNA was developed which utilized molecular-scale estimates (density functional theory) of energy barriers, mechanistic-based kinetics and realistic treatments of the flow and transport processes. Two new oxidation catalysts were developed (PdCu alloy, mixed copper-ceria-cobalt oxide), both of which significantly lessened the detrimental inhibition by CO on hydrocarbon and NO oxidation. A method for lessening the detrimental impact of CO on PNA activity was developed that involves use of an oxidation catalyst upstream of the PNA. The SwRI Ectolab TM burner system was applied to evaluate the baseline PNA material and confirmed performance comparable to the benchflow PNA studies using simulated exhaust. Spatially-resolved mass spectrometry (SpaciMS) was used to measure the transient spatial profiles of reacting species spanning the length of a three-function LHCNT containing PNA, HCT, and OC. The findings from this study provide diesel vehicle and catalyst companies valuable information to develop more cost effective emission control catalysts which helps to expand the use of more fuel efficient diesel power. The fundamental modeling and experimental tools and findings from this project can be applied to catalyst technologies used in the energy and chemical industries. The project led to 14 publications in the peer-reviewed literature with 2 additional currently under review. Finally, the project also led to training of several doctoral students who were placed in research jobs in industry and academia. Specifically, Mugdha Ambast (UH) has joined Cummins, Kevin Gu (UVa) has joined GM, and Abhay Gupta (UH) is to join Caterpillar.

42 ENGINEERING↗
DOE OSTI2022

Characterization of modeling and experimental data inconsistencies from burst testing for high-burnup commercial fuel rod applications

Fuel fragmentation, relocation, and dispersal are some of the largest issues remaining in the nuclear industry before rod-average burnup can be increased beyond 62 GWd/tU. The issue is primarily related to the potential for fuel to be dispersed into the reactor primary system, which may increase public risk. One way to prevent dispersal is to avoid cladding burst. The objective of this work is to support the high burnup safety case by evaluating cladding burst under high-burnup, full-length fuel rods and to identify uncertainties that could improve model predictions. The results of this analysis will evaluate realistic, prototypic loss-of-coolant accident (LOCA) conditions; support future cladding burst test designs; and inform the development of mechanistic material models. Realistic high-burnup operating conditions were implemented in the BISON fuel performance code to simulate steady-state and LOCA transient fuel rod evolution to the point at which cladding burst occurred. Parametric studies are performed to assess code response to changes in rod internal pressures and heating rates. Results were compared with simulated LOCA experiments to identify inconsistencies between commercial fuel rod analysis and experimental validation. The representative full-length fuel rod LOCA simulation results did not agree with cladding burst tests. Cladding burst tests indicated burst occurring well below (100–150 °C) those calculated in the full-length fuel rod LOCA analysis. Further investigation indicated that the cladding burst tests do not appear to be representative for full-length fuel rods. The inconsistency investigated in this work showed that the differences between the BISON simulation and the experiment's cladding burst conditions arise from an incomplete characterization of the cladding surface temperature, detailed rodlet characterization, lack of cladding strain measurements, and uncertainty in the cladding creep and failure models.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Invariant discovery of features across multiple length scales: Applications in microscopy and autonomous materials characterization

Physical imaging is a foundational characterization method in areas from condensed matter physics and chemistry to astronomy and spans length scales from atomic to universe. Images encapsulate crucial data regarding atomic bonding, materials microstructures, and dynamic phenomena such as microstructural evolution and turbulence, among other phenomena. The challenge lies in effectively extracting and interpreting this information. Variational Autoencoders (VAEs) have emerged as powerful tools for identifying the underlying factors of variation in image data, providing a systematic approach to distilling meaningful patterns from complex data sets. However, a significant hurdle in their application is the definition and selection of appropriate descriptors reflecting local structures. Here, we introduce the scale-invariant VAE approach (SI-VAE) based on the progressive training of the VAE with the descriptors sampled at different length scales. The SI-VAE allows the discovery of the length scale-dependent factors of variation in the system. Here, we illustrate this approach using the ferroelectric domain images and generalize it to the movies of the electron-beam induced phenomena in graphene and topography evolution across combinatorial libraries. This approach can further be used to initialize the decision making in automated experiments including structure–property discovery and can be applied across a broad range of imaging methods. This approach is universal and can be applied to any spatially resolved data including both experimental imaging studies and simulations, and can be particularly useful for exploration of phenomena such as turbulence and scale-invariant transformation fronts.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mesoscale modeling to inform Bison models of accident tolerant fuel concepts

U 3 Si 2 and doped UO 2 have been under investigation in recent years as potential accident-tolerant fuel concepts. In this report, lower-length scale studies of these fuel concepts carried out during Fiscal Year 2020 are detailed. U 3 Si 2 is a potential accident-tolerant fuel that shows promise due to its high thermal conductivity and higher uranium density relative to UO 2 . However, its swelling and fission gas release behavior in light water reactor (LWR) conditions is relatively unknown. To provide mechanistic insight and determine parameters for engineering-scale fuel performance modeling of pellet-form U 3 Si 2 , phase-field simulations of the growth, interconnection, and venting of intergranular fission gas bubbles were performed. The fractional coverage of the grain boundary and the fraction of bubble area that is vented were calculated as a function of time. From the simulation data, the fractional grain boundary coverage at saturation, an important parameter needed in engineering-scale modeling of swelling and fission gas release, was determined. Multiple simulations were run to determine the uncertainty in the calculated value. The effect of model assumptions and input parameters that are not well known was evaluated. Simulation results are compared to related theoretical and computational work. Based on the simulation results, a value of 0.60 for the fractional grain boundary coverage at saturation is recommended for U 3 Si 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗