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NASA NTRS1971

Molybdenum-UO2 cermet irradiation at 1145 K.

Two molybdenum-uranium dioxide cermet fuel pins with molybdenum clad were fission-heated in a forced-convection helium coolant for sufficient time to achieve 5.3% burnup. The cermet core contained 20 wt % of 93.2% enriched uranium dioxide. The results were as follows: there was no visible change in the appearance of the molybdenum clad during irradiation; the maximum increase in diameter of the fuel pins was 0.8%; there was no migration of uranium dioxide along grain boundaries and no evident interaction between molybdenum and uranium dioxide; and, finally, approximately 12% of the fission gas formed was released from the cermet core into the gas plenum.

Mcdonald, G.↗

NASA NTRS1997

Oxidation Embrittlement Observed in SiC/SiC Composites

As part of a comprehensive materials characterization program at the NASA Lewis Research Center, tensile creep-rupture tests were performed on a SiC-fiber-reinforced SiC-matrix composite. The results of these tests and subsequent analysis revealed an oxidation embrittlement phenomena that occurs readily at a discreet temperature range below the maximum use temperature. The graph shows rupture lives for a creep stress of 83 MPa as a function of temperature. Note that the rupture time is constant at an intermediate temperature range of 700 to 982 C. This graph also shows the failure location, as measured from the center of the specimen. Whereas for temperatures of 500 to 700 C, failure occurred in the specimen gage section; at higher temperatures, the failure location migrated toward the cooled grip ends. Although the results initially suggested that the test procedure was influencing the measured creep rupture lives and driving the failure location out of the gage section, subsequent experiments and thermal stress analyses verified the robustness of the test method employed.

Verrilli, Michael J.↗

DOE OSTI2013

NEAR-SURFACE GEOPHYSICAL CHARACTERIZATION OF A HOLOCENE FAULT CONDUCIVE TO GEOTHERMAL FLOW NEAR PYRAMID LAKE, NEVADA

Linear deposits of calcium carbonate tufa columns mark recent faults that cut 11 ka Lake Lahontan sediments at Astor Pass, north of Pyramid Lake, Nevada. Throughout the Great Basin, faults appear to control the location of geothermal resources by providing pathways for fluid migration. Reservoir-depth (greater than 1 km) seismic imaging at Astor Pass reveals a fault that projects to one of the lines of tufa columns at the surface. The presence of the tufa deposits suggests this fault carried warm geothermal waters through the lakebed clay sediments in recent time. The warm fluids deposited the tufa when they hit cold Lake Lahontan water at the lakebed. Lake Lahontan covered this location 11 ka to a depth of at least 60 m. In collaboration with the Pyramid Lake Paiute Tribe, an Applied Geophysics class at UNR investigated the near-surface geophysical characteristics of this fault. The survey at and near the tufa columns comprises near-surface Pwave seismic reflection and refraction, electrical resistivity tomography, nearsurface refraction microtremor arrays, nine near-surface direct-current resistivity soundings, magnetic surveys, and gravity surveys. The refraction microtremor results show shear velocities near tufa and faults to be marginally lower, compared to Vs away from the faults. Overall, the 30-m depth-averaged shear velocities are low, less than 300 m/s, consistent with the lakebed clay deposits. These results indicate that no seismically fast (> 500 m/s) tufa deposits are present below the surface at or near the tufa columns. Vs30 averages were for example 274 ± 13 m/s on the fault, 287 ± 2 m/s at 150 m east of the fault, and 290 ± 15 m/s at 150 m west of the fault. The P-velocity refraction optimization results similarly indicate a lack of high-velocity tufa buried below the surface in the Lahontan sediments, reinforcing the idea that all tufa was deposited above the lakebed surface. The seismic results provide a negative test of the hypothesis that deposition of the lakebeds in the Quaternary buried and preserved older tufa columns within the section. Near-surface Wenner arrays with a-spacings up to 30 m show a higher resistivity near the faults, and tufa, than away from the faults. Resistivity averages within a few meters of the surface were 33 ± 17 ohm-m on the fault, 13 ± 3 ohm-m east of the fault, and 9 ± 3 ohm-m west of the fault. It is possible that the geothermal waters are fresher, and more resistive, than waters held in the lakebed clays. Water samples from more than 1 km depth in exploration wells have a TDS of 2500 p.p.m., nearly drinking-water quality. The relatively resistive water, perhaps localized by greater permeability along the fault, could explain the higher resistivity measured near the fault. The results show that there is no high-velocity, high-resistivity tufa along the faults below the surface, so we are unable to use buried tufa to locate the faults that may promote geothermal upwelling in this area. We further hypothesize that as sedimentation buried the tufa during the Quaternary, warm geothermal waters re-dissolved it, and re-precipitated it in the cold lake-bottom water.

15 GEOTHERMAL ENERGY↗

DOE OSTI2014

Fracture Propagation, Fluid Flow, and Geomechanics of Water-Based Hydraulic Fracturing in Shale Gas Systems and Electromagnetic Geophysical Monitoring of Fluid Migration

We investigate fracture propagation induced by hydraulic fracturing with water injection, using numerical simulation. For rigorous, full 3D modeling, we employ a numerical method that can model failure resulting from tensile and shear stresses, dynamic nonlinear permeability, leak-off in all directions, and thermo-poro-mechanical effects with the double porosity approach. Our numerical results indicate that fracture propagation is not the same as propagation of the water front, because fracturing is governed by geomechanics, whereas water saturation is determined by fluid flow. At early times, the water saturation front is almost identical to the fracture tip, suggesting that the fracture is mostly filled with injected water. However, at late times, advance of the water front is retarded compared to fracture propagation, yielding a significant gap between the water front and the fracture top, which is filled with reservoir gas. We also find considerable leak-off of water to the reservoir. The inconsistency between the fracture volume and the volume of injected water cannot properly calculate the fracture length, when it is estimated based on the simple assumption that the fracture is fully saturated with injected water. As an example of flow-geomechanical responses, we identify pressure fluctuation under constant water injection, because hydraulic fracturing is itself a set of many failure processes, in which pressure consistently drops when failure occurs, but fluctuation decreases as the fracture length grows. We also study application of electromagnetic (EM) geophysical methods, because these methods are highly sensitive to changes in porosity and pore-fluid properties due to water injection into gas reservoirs. Employing a 3D finite-element EM geophysical simulator, we evaluate the sensitivity of the crosswell EM method for monitoring fluid movements in shaly reservoirs. For this sensitivity evaluation, reservoir models are generated through the coupled flow-geomechanical simulator and are transformed via a rock-physics model into electrical conductivity models. It is shown that anomalous conductivity distribution in the resulting models is closely related to injected water saturation, but not closely related to newly created unsaturated fractures. Our numerical modeling experiments demonstrate that the crosswell EM method can be highly sensitive to conductivity changes that directly indicate the migration pathways of the injected fluid. Accordingly, the EM method can serve as an effective monitoring tool for distribution of injected fluids (i.e., migration pathways) during hydraulic fracturing operations

02 PETROLEUM↗

DOE OSTI2020

Collaborative Research: Advancing Arctic Climate Projection Capability at Seasonal to Decadal Scales (Final Technical Report)

The Regional Arctic System Model (RASM) at process resolving configurations has been used to (i) advance understanding of physical processes and feedbacks involved in Arctic amplification and (ii) understand and potentially reduce uncertainty in prediction of arctic climate change at seasonal to decadal scales. RASM consists the atmosphere (Weather and Research Forecasting model, WRF), ocean (Parallel Ocean Program, POP), sea ice (CICE), land hydrology (Variable Infiltration Capacity model, VIC), river routing scheme (RVIC), marine biogeochemistry components and the coupling framework (CPL7). Its domain is pan-Arctic, with the atmosphere and land components configured on a 50-km or 25-km grid and four configurations of the ocean and sea ice components: 1/12°(~9.3km) or 1/48°(~2.4km) and 45 or 60 vertical layers. These RASM configurations have been motivated by the emerging exascale capability for high performance computing to improve model fidelity. The dynamical downscaling of reanalysis allows comparison of RASM results with observations in place and time to: (i) advance system level understanding of physical processes and coupling involved in an event, (ii) optimize model parameter space, (iii) diagnose and reduce model biases and (iv) produce realistic and consistent across all the components initial conditions for predictions and predictability studies, which are all unique capabilities not available in global Earth System Models (ESMs). An evaluation of RASM 1.0 (Cassano et al. 2017) revealed that it had a cold bias over the oceans and a warm bias over land areas due largely to cloud and radiation biases in the model, with too little cloud cover simulated over land and too much cloud cover simulated over sub-polar oceans. This study has motivated an upgrade to WRF version 3.7.1 in RASM and allowed for the inclusion of the radiative impact of convective clouds. A variety of atmospheric physics parameterizations were evaluated against observations (e.g. data from the Arctic Clouds in Summer Experiment (ACSE); Sedlar et al. 2020) to identify an optimal suite of WRF physics options in RASM. The RASM with the optimized WRF physics were used to study the impact of strong mesoscale winds over the ocean around the southern tip of Greenland (DuVivier and Cassano 2016) and their impact on oceanic convection (DuVivier et al. 2017a). Data from the PolarWinds field campaign were used to evaluate WRF boundary layer physics and resolution impacts on the simulation of a Greenland barrier wind event (DuVivier et al. 2017b). The RVIC streamflow routing model has been implemented in RASM to realistically represent high-resolution streamflow processes (Hamman et al. 2017) and to couple the land buoyancy fluxes to the ocean. The RASM-RVIC high-resolution data set of all coastal freshwater fluxes for the Arctic drainage basin and surrounding areas for 1979-2014 was published as a separate product (https://doi.org/10.5281/zenodo.293037). The fidelity of atmospheric momentum transfer to and the response of polar marine Ekman layer in RASM and Community Earth System Model (CESM) was investigated by Roberts et al. (2015). The increased frequency of oceanic flux exchange in CESM, following the RASM guidance, caused a considerable increase in the median inertial ice speed across the Southern Ocean and parts of the Arctic. A comprehensive evaluation of the RASM1.0 atmosphere-ocean-sea ice-land interface was completed by Brunke et al. (2018). RASM was also demonstrated for its capability to simulate extreme events in agreement with observations in space and time (Lee et al. submitted). In particular, the development of three open water events, known as polynyas, have been simulated north of Greenland in February of 2011, 2017 and 2018, in agreement with satellite observations for the past four decades. The optimized RASM sea ice results have been favorably evaluated against satellite observations and a subset of eleven CMIP6 models (Watts et al. submitted). In a complementary project, Jin et al. (2018) have shown that RASM with higher-resolution and new sea-ice processes contributed to lower model errors in sea-ice conditions, concentrations of nutrients and ice algae, in comparison to results from the coarse-resolution (1°) CESM. In two other complementary studies, RASM results were used (i) to explain areas of concentrated use by bowhead whales, the seasonal progression in the use, and the physical environment within those areas (Citta et al. 2015) and (ii) for a synthesis of fall bowhead whales distribution and migration in the Bering-Chukchi-Beaufort (BCB) Sea to investigate whale movements and feeding to the local ocean hydrography and currents (Citta et al. 2018). However, the multi-decadal output from the CESM Large Ensemble yielded unrealistic forcing. Instead, the shorter NCEP CFSv2 9-month forecasts were successfully tested and afforded an increased ensemble size (~30) to demonstrate gains of dynamical downscaling at sub-seasonal to intra-annual time scales. The improved model physics and coupling among RASM model components have yielded more realistic representation of the sea ice cover and consistent across all model components initial conditions. Consequently, RASM demonstrates significant gains compared to simulation of sea ice in the NCEP reanalysis. In addition, RASM 6-month ensemble forecasts yield very realistic sea ice distribution, which demonstrates both significant gains of dynamical downscaling and the continued impact of the initial conditions on forecasts out to 6 months (https://nps.edu/web/rasm/predictions). A follow up study using RASM for dynamical downscaling of the more realistic CESM initialized Decadal Prediction Large Ensemble output is currently ongoing as part of the DOE RGMA HiLAT-RASM project.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Defect Kinetics and Control for Module Reliability

Potential induced degradation is currently one of the most important module degradation mechanisms. It has been suggested that stacking faults decorated with sodium from the module glass are responsible for this effect and authors have also shown the reversibility of this effect upon reverse biasing of the module. The importance of sodium in the failure mechanism is clear, however, little is known regarding the factors that control its diffusion into the wafer, making it nearly impossible to predict the performance of a given module and engineer it to be better. Sodium migration from module glass into silicon cells and the resulting module degradation is a clear example of how defect kinetics can determine overall module performance and long-term reliability. To the detriment of the industry and its bankability, no quantitative models yet exist to predict defect-assisted module degradation, limiting the progress in improving reliability. In particular, the understanding of defect behavior under high electric fields, under stresses imparted by encapsulation or temperature, and under real operating conditions over long periods of time is a crucial gap in the current state-of-the-art. In this work we developed a Defect-Device-Degradation model to predict defect behavior and its impact on device performance over the module operational lifetime using experimentally-determined defect parameterizations. The validated model will provide a platform for manufacturing process optimization across input materials and architectures to avoid deleterious defects upstream and enable enhanced module robustness.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Mitigation of polysulfide shuttle effect in Li-S batteries through catalytic disproportionation reaction

Polysulfides are poorly retained within porous cathodes and readily diffuse into the electrolyte over time, leading to the well-known shuttle effect that undermines the reversibility of Li-S batteries. Here, in this study, we demonstrate that catalytic disproportionation of polysulfides provides an effective pathway to suppress this process by rapidly converting dissolved species into solid sulfur and sulfides, thereby preventing their migration into the electrolyte. Fundamentally, the sluggish kinetics of sulfur redox reactions are responsible for the accumulation and redistribution of soluble polysulfides in the bulk electrolyte. By accelerating these kinetics, catalyzed disproportionation not only confines sulfur within the conductive cathode matrix but also promotes the homogeneous precipitation of Li₂S₂/Li₂S, which enhances electrochemical reversibility and cycling stability. Using nitrogen-doped carbon (NC800) as a model catalyst, we reveal its ability to drive a pseudo-16-electron reduction pathway, leading to a single dominant Li₂S product and uniform deposition within the porous framework. In contrast, a non-catalytic carbon (KB) yields multiple polysulfide intermediates and heterogeneous deposition. The mechanistic insights provided here highlight the pivotal role of catalytic disproportionation in reshaping sulfur redox pathways and offer a rational strategy for mitigating polysulfide shuttling in practical Li-S pouch cells.

25 ENERGY STORAGE↗

DOE OSTI2024

Thermodynamic origin of nonvolatility in resistive memory

Electronic switches based on the migration of high-density point defects, or memristors, are poised to revolutionize post-digital electronics. Despite significant research, key mechanisms for filament formation and oxygen transport remain unresolved, hindering our ability to predict and design device properties. For example, experiments have achieved 10 orders of magnitude longer retention times than predicted by current models. Here, using electrical measurements, scanning probe microscopy, and first-principles calculations on tantalum oxide memristors, we reveal that the formation and stability of conductive filaments crucially depend on the thermodynamic stability of the amorphous oxygen-rich and oxygen-poor compounds, which undergo composition phase separation. Including the previously neglected effects of this amorphous phase separation reconciles unexplained discrepancies in retention and enables predictive design of key performance indicators such as retention stability. Furthermore, this result emphasizes non-ideal thermodynamic interactions as key design criteria in post-digital devices with defect densities substantially exceeding those of today’s covalent semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Ripple Effects: Bed Form Morphodynamics Cascading Into Hyporheic Zone Biogeochemistry

The water quality and ecosystem health of river corridors depend on the biogeochemical processes occurring in the hyporheic zones (HZs) of the beds and banks of rivers. HZs in riverbeds often form because of bed forms. Despite widespread and persistent variation in river flow, how the discharge- and grain size-dependent geometry of bed forms and how bed form migration collectively and systematically affects hyporheic exchange flux, solute transport, and biogeochemical reaction rates are unknown. As such, we investigated these linked processes through morphodynamically consistent multiphysics numerical simulation experiments. Several realistic ripple geometries based on bed form stability criteria using mean river flow velocity and median sediment grain size were designed. Ripple migration rates were estimated based primarily on the river velocity. The ripple geometries and migration rates were used to drive hyporheic flow and reactive transport models which quantified HZ nitrogen transformation. Results from fixed bed form simulations were compared with matching migrating bed form scenarios. We found that the turnover exchange due to ripple migration has a large impact on reactant supply and reaction rates. The nitrate removal efficiency increased asymptotically with Damköhler number for both mobile and immobile ripples, but the immobile ripple always had a higher nitrate removal efficiency. Since moving ripples remove less nitrogen, and may even be net nitrifying at times, consideration for bed form morphodynamics may therefore lead to reduction of model-based estimates of denitrification. The connection between nitrate removal efficiency and Damköhler number can be integrated into frameworks for quantifying transient, network-scale, HZ nitrate dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Non-radiative relaxation of photoexcited chlorophylls: Theoretical and experimental study

Nonradiative relaxation of high-energy excited states to the lowest excited state in chlorophylls marks the first step in the process of photosynthesis. We perform ultrafast transient absorption spectroscopy measurements, that reveal this internal conversion dynamics to be slightly slower in chlorophyll B than in chlorophyll A . With modeling this process, non-adiabatic excited state molecular dynamics simulations uncovers a critical role played by the different side groups in the two molecules in governing the intramolecular redistribution of excited state wavefunction, leading, in turn, to different time-scales. Even given smaller electron-vibrational couplings compared to common organic conjugated chromophores, these molecules are able to efficiently dissipate about 1 eV of electronic energy into heat on the timescale of around 200 fs. This is achieved via selective participation of specific atomic groups and complex global migration of the wavefunction from the outer to inner ring, which may have important implications for biological light-harvesting function.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Data for Wilson and Megonigal (2025), "Nitrate reduction across soils transitioning from coastal forest to wetland are hotspots for denitrification"

Sea level rise drives spatial migration of coastal ecosystems and can lead to the accelerated replacement of coastal forests with tidal wetlands. Soil biogeochemical cycles in steady-state upland and wetland ecosystems are well studied, but pathways and rates in rapidly changing ecosystems are largely unconstrained. Wilson and Megonigal (2025) performed a one-time sampling and a subsequent incubation experiment, and characterized the reduction of reactive nitrogen (N) via denitrification and dissimilatory nitrate reduction to ammonia. Sampling was done at four sites where coastal deciduous forest is undergoing ecosystem state change and becoming wetland throughout the Chesapeake Bay, USA. The COMPASS-FME project (http://compass.pnnl.gov) established the sites sampled in this study in 2022–2023.This dataset consists of:* Isotope-labeled incubation results comparing nitrate reduction rates across transects spanning upland, transition, and wetland; and* Ancillary porewater chemistry data.All files in this dataset are plain text, comma-separated value (CSV), and no special software is required to read them.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1997

Synchrony of clonal cell proliferation and contiguity of clonally related cells: production of mosaicism in the ventricular zone of developing mouse neocortex

We have analyzed clonal cell proliferation in the ventricular zone (VZ) of the early developing mouse neocortex with a replication-incompetent retrovirus encoding human placental alkaline phosphatase (AP). The retrovirus was injected into the lateral ventricles on embryonic day 11 (E11), i.e., at the onset of neuronogenesis. Three days postinjection, on E14, a total of 259 AP-labeled clones of various sizes were found in 7 fetal brains. There are approximately 7 cell cycles between E11 and E14 (), and there is a 1-2 cell cycle delay between retroviral injection and the production of a retrovirally labeled "founder" cell; thus, we estimate that the "age" of the clones was about 5-6 cell cycles. Almost one-half of the clones (48.3%) identified were pure proliferating clones containing cells only in the VZ. Another 18.5% contained both proliferating and postproliferative cells, and 33.2% contained only postproliferative cells. It was striking that over 90% of the clonally related proliferating cells occurred in clusters of two or more apparently contiguous cells, and about 73% of the proliferating cells occurred in clusters of three or more cells. Regardless of the number of cells in the clone, these clusters were tightly packed and confined to a single level of the VZ. This clustering of proliferating cells indicates that clonally related cells maintain neighbor-neighbor relationships as they undergo interkinetic nuclear migration and progress through several cell cycles, and, as a result, the ventricular zone is a mosaic of small clusters of clonally related and synchronously cycling cells. In addition, cells in the intermediate zone and the cortical plate were also frequently clustered, indicating that they became postproliferative at a similar time and that the output of the VZ is influenced by its mosaic structure.

NASA Discipline Neuroscience↗

NASA NTRS2012

Satellite-Based Evidence for Shrub and Graminoid Tundra Expansion in Northern Quebec from 1986-2010

Global vegetation models predict rapid poleward migration of tundra and boreal forest vegetation in response to climate warming. Local plot and air-photo studies have documented recent changes in high-latitude vegetation composition and structure, consistent with warming trends. To bridge these two scales of inference, we analyzed a 24-year (1986-2010) Landsat time series in a latitudinal transect across the boreal forest-tundra biome boundary in northern Quebec province, Canada. This region has experienced rapid warming during both winter and summer months during the last forty years. Using a per-pixel (30 m) trend analysis, 30% of the observable (cloud-free) land area experienced a significant (p < 0.05) positive trend in the Normalized Difference Vegetation Index (NDVI). However, greening trends were not evenly split among cover types. Low shrub and graminoid tundra contributed preferentially to the greening trend, while forested areas were less likely to show significant trends in NDVI. These trends reflect increasing leaf area, rather than an increase in growing season length, because Landsat data were restricted to peak-summer conditions. The average NDVI trend (0.007/yr) corresponds to a leaf-area index (LAI) increase of ~0.6 based on the regional relationship between LAI and NDVI from the Moderate Resolution Spectroradiometer (MODIS). Across the entire transect, the area-averaged LAI increase was ~0.2 during 1986-2010. A higher area-averaged LAI change (~0.3) within the shrub-tundra portion of the transect represents a 20-60% relative increase in LAI during the last two decades. Our Landsat-based analysis subdivides the overall high-latitude greening trend into changes in peak-summer greenness by cover type. Different responses within and among shrub, graminoid, and tree-dominated cover types in this study indicate important fine-scale heterogeneity in vegetation growth. Although our findings are consistent with community shifts in low-biomass vegetation types over multi-decadal time scales, the response in tundra and forest ecosystems to recent warming was not uniform.

McManus, K. M.↗

DOE OSTI2016

Using Rollback Avoidance to Mitigate Failures in Next-Generation Extreme-Scale Systems

High-performance computing (HPC) systems enable scientists to numerically model complex phenomena in many important physical systems. The next major milestone in the development of HPC systems is the construction of the rst supercomputer capable executing more than an exa op, 10 18 oating point operations per second. On systems of this scale, failures will occur much more frequently than on current systems. As a result, resilience is a key obstacle to building next-generation extremescale systems. Coordinated checkpointing is currently the most widely-used mechanism for handling failures on HPC systems. Although coordinated checkpointing remains e ective on current systems, increasing the scale of today's systems to build next-generation systems will increase the cost of fault tolerance as more and more time is taken away from the application to protect against or recover from failure. Rollback avoidance techniques seek to mitigate the cost of checkpoint/restart by allowing an application to continue its execution rather than rolling back to an earlier checkpoint when failures occur. These techniqes include failure prediction and preventive migration, replicated computation, fault-tolerant algorithms, and softwarebased memory fault correction. In this thesis, we examine how rollback avoidance techniques can be used to address failures on extreme-scale systems. Using a combination of analytic modeling and simulation, we evaluate the potential impact of rollback avoidance on these systems. We then present a novel rollback avoidance technique that exploits similarities in application memory. Finally, we examine the feasibility of using this technique to protect against memory faults in kernel memory.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Migration Kinetics of Surface Ions in Oxygen-Deficient Perovskite During Topotactic Transitions

Oxygen diffusivity and surface exchange kinetics underpin the ionic, electronic, and catalytic functionalities of complex multivalent oxides. Towards understanding and controlling the kinetics of oxygen transport in emerging technologies, it is highly desirable to reveal the underlying lattice dynamics and ionic activities related to oxygen variation. In this study, the evolution of oxygen content is identified in real-time during the progress of a topotactic phase transition in La 0.7 Sr 0.3 MnO 3-δ epitaxial thin films, both at the surface and throughout the bulk. Using polarized neutron reflectometry, a quantitative depth profile of the oxygen content gradient is achieved, which, alongside atomic-resolution scanning transmission electron microscopy, uniquely reveals the formation of a novel structural phase near the surface. Surface-sensitive X-ray spectroscopies further confirm a significant change of the electronic structure accompanying the transition. The anisotropic features of this novel phase enable a distinct oxygen diffusion pathway in contrast to conventional observation of oxygen motion at moderate temperatures. The results provide insights furthering the design of solid oxygen ion conductors within the framework of topotactic phase transitions.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Microstructural features and deuterium diffusion in lithium penta-aluminate pellets under He + and D + ion irradiation

Lithium (Li) penta-aluminate (LiAl 5 O 8 ) is investigated as a potential tritium (T) breeding material, with a focus on microstructural response to ion irradiation and deuterium (D) diffusion behavior. Under high-fluence ion irradiation (2 x 10 17 (He + +D + )/cm 2 ) at 773 K, LiAl 5 O 8 exhibits significant disorder on the Li sublattice, as revealed by atomic-resolution scanning transmission electron microscopy, while the Al and O sublattices remain stable, demonstrating strong resistance to structural amorphization. Irradiation induces the formation of platelet-shaped antiphase boundaries (APBs), which may serve as effective D trapping sites. Atom probe tomography suggests the presence of 6 LiD clusters in the mass spectra, though definite conclusions regarding APB composition are hindered by signal overlap and limited data statistics. Time-of-flight secondary ion mass spectrometry reveals that D retention approaches to saturation at 3 x 10 17 (He + +D + )/cm 2 . Isothermal and isochronal annealing studies determine an average diffusivity of 1.6 x 10 -13 at 773 K and an effective activation energy of 0.8 ± 0.1 eV for D migration. Compared to γ-LiAlO 2 , LiAl 5 O 8 demonstrates superior irradiation resistance, minimal Li loss, and enhanced D retention, underscoring its potential as a durable breeder material for T production. In conclusion, these findings provide key insights into the microstructural evolution, defect dynamics, and D retention mechanisms in LiAl 5 O 8 under reactor-relevant conditions.

42 ENGINEERING↗

DOE OSTI2024

Fourier-MIONet: Fourier-enhanced multiple-input neural operators for multiphase modeling of geological carbon sequestration

Geologic carbon sequestration (GCS) is a safety-critical technology that aims to reduce the amount of carbon dioxide in the atmosphere, which also places high demands on reliability. Multiphase flow in porous media is essential to understand CO 2 migration and pressure fields in the subsurface associated with GCS. However, numerical simulation for such problems in 4D is computationally challenging and expensive, due to the multiphysics and multiscale nature of the highly nonlinear governing partial differential equations (PDEs). It prevents us from considering multiple subsurface scenarios and conducting real-time optimization. Here, we develop a Fourier-enhanced multiple-input neural operator (Fourier-MIONet) to learn the solution operator of the problem of multiphase flow in porous media. Fourier-MIONet utilizes the recently developed framework of the multiple-input deep neural operators (MIONet) and incorporates the Fourier neural operator (FNO) in the network architecture. Once Fourier-MIONet is trained, it can predict the evolution of saturation and pressure of the multiphase flow under various reservoir conditions, such as permeability and porosity heterogeneity, anisotropy, injection configurations, and multiphase flow properties. Compared to the enhanced FNO (U-FNO), the proposed Fourier-MIONet has 90% fewer unknown parameters, and it can be trained in significantly less time (about 3.5 times faster) with much lower CPU memory (<15%) and GPU memory (<35%) requirements, to achieve similar prediction accuracy. In addition to the lower computational cost, Fourier-MIONet can be trained with only 6 snapshots of time to predict the PDE solutions for 30 years. Furthermore, we observed that Fourier-MIONet can maintain good accuracy when predicting out-of-distribution (OOD) data. The excellent generalizability of Fourier-MIONet is enabled by its adherence to the physical principle that the solution to a PDE is continuous over time. Furthermore, the developed Fourier-MIONet makes it possible to solve the long-time evolution of geological carbon sequestration in a large-scale three-dimensional space accurately and efficiently.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2013

Generation and distribution of PAHs in the process of medical waste incineration

Highlights: ► PAHs generation and distribution features of medical waste incineration are studied. ► More PAHs were found in fly ash than that in bottom ash. ► The highest proportion of PAHs consisted of the seven most carcinogenic ones. ► Increase of free oxygen molecule and burning temperature promote PAHs degradation. ► There is a moderate positive correlation between total PCDD/Fs and total PAHs. - Abstract: After the deadly earthquake on May 12, 2008 in Wenchuan county of China, several different incineration approaches were used for medical waste disposal. This paper investigates the generation properties of polycyclic aromatic hydrocarbons (PAHs) during the incineration. Samples were collected from the bottom ash in an open burning slash site, surface soil at the open burning site, bottom ash from a simple incinerator, bottom ash generated from the municipal solid waste (MSW) incinerator used for medical waste disposal, and bottom ash and fly ash from an incinerator exclusively used for medical waste. The species of PAHs were analyzed, and the toxicity equivalency quantities (TEQs) of samples calculated. Analysis results indicate that the content of total PAHs in fly ash was 1.8 × 10{sup 3} times higher than that in bottom ash, and that the strongly carcinogenic PAHs with four or more rings accumulated sensitively in fly ash. The test results of samples gathered from open burning site demonstrate that Acenaphthylene (ACY), Acenaphthene (ACE), Fluorene (FLU), Phenanthrene (PHE), Anthracene (ANT) and other PAHs were inclined to migrate into surrounding environment along air and surface watershed corridors, while 4- to 6-ring PAHs accumulated more likely in soil. Being consistent with other studies, it has also been confirmed that increases in both free oxygen molecules and combustion temperatures could promote the decomposition of polycyclic PAHs. In addition, without the influence of combustion conditions, there is a positive correlation between total PCDD/Fs and total PAHs, although no such relationship has been found for TEQ.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗