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At least 487 records · Page 27

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DOE OSTI2022

Preparation and Characterization of Model Homotopic Catalysts: Rh Adatoms, Nanoparticles, and Mixed Oxide Surfaces on Fe 3 O 4 (001)

The atomic-level characterization of active sites is essential to understanding the mechanisms behind catalytic reactions. In this study, using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS), we follow the morphological changes of a model Rh catalysts supported on Fe 3 O 4 (001) as a function of temperature and Rh coverage. Here, we identify the preparation conditions leading to model catalysts containing homotopic or nearly homotopic Rh species bound as adatoms, small clusters, substitutional within the Fe 3 O 4 (001), and nanoparticles. Adsorbates such as CO and CO 2 are further subsequently used to characterize the properties of different Rh sites. Using temperature programmed desorption (TPD), we demonstrate that adatoms, clusters, and nanoparticles exhibit high-temperature CO desorption (250-600 K). Strong binding on such sites further allows for CO oxidation to CO 2 via the Mars-van-Krevelen mechanism. In contrast, CO 2 was found to interact weakly with all Rh sites. Differences in desorption temperature enable the use of CO and CO 2 as titration methods for nanoparticles and Fe 3 O 4 (001), respectively. A small quantity of CO 2 was found to be reduced to CO on Rh adatoms and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Seasonal Seismicity in the Lake Biwa Region of Central Japan Moderately Modulated by Lake Water Storage Changes

Seasonal seismicity in Japan has been observed and attributed to variations induced by hydrological loading, as well as atmospheric and pore-fluid pressure. We examine the seasonal variations of crustal (<15 km depth) and low magnitude (M < 4.5) earthquakes in central Japan near the Biwako-Seigan Fault Zone (BSFZ), and analyze their correlation with the annual hydrological cycle of nearby Lake Biwa, the largest freshwater lake in Japan. The 2002–2018 lake water storage is estimated using water-level gauge and satellite altimetry data. Regional surface mass loading from soil moisture and snow predicted by the Global Land Data Assimilation System is used to augment the lake mass variation. We compute the stress and stressing-rate changes induced by the surface mass loading from lake storage, snow, and soil moisture at seismogenic depth (10 km) along the BSFZ using a finite element model incorporating a 3D Earth structure. The results show that seasonal surface mass loading generates 1–5 kPa peak-to-peak Coulomb stress change and 2.5–15 kPa/year stressing-rate variations on the fault segments along the BSFZ. Two of the four fault segments present significant correlation between local seismicity rate and loading-derived stress and/or stressing rate changes. Among the hydrological load components, lake water, snow, and soil moisture exhibit different annual phases, and the lake water storage dominates the total annual stress changes. Our analysis indicates that seasonal surface hydrological loads, especially lake water variations, modulate the seismicity rate along the BSFZ in central Japan.

58 GEOSCIENCES↗

DOE OSTI2023

Using Satellite‐Derived Fire Arrival Times for Coupled Wildfire‐Air Quality Simulations at Regional Scales of the 2020 California Wildfire Season

Abstract Wildfire frequency has increased in the Western US over recent decades, driven by climate change and a legacy of forest management practices. Consequently, human structures, health, and life are increasingly at risk due to wildfires. Furthermore, wildfire smoke presents a growing hazard for regional and national air quality. In response, many scientific tools have been developed to study and forecast wildfire behavior, or test interventions that may mitigate risk. In this study, we present a retrospective analysis of 1 month of the 2020 Northern California wildfire season, when many wildfires with varying environments and behavior impacted regional air quality. We simulated this period using a coupled numerical weather prediction model with online atmospheric chemistry, and compare two approaches to representing smoke emissions: an online fire spread model driven by remotely sensed fire arrival times and a biomass burning emissions inventory. First, we quantify the differences in smoke emissions and timing of fire activity, and characterize the subsequent impact on estimates of smoke emissions. Next, we compare the simulated smoke to surface observations and remotely sensed smoke; we find that despite differences in the simulated smoke surface concentrations, the two models achieve similar levels of accuracy. We present a detailed comparison between the performance and relative strengths of both approaches, and discuss potential refinements that could further improve future simulations of wildfire smoke. Finally, we characterize the interactions between smoke and meteorology during this event, and discuss the implications that increases in regional smoke may have on future meteorological conditions.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Air‐Ice‐Ocean Coupling During a Strong Mid‐Winter Cyclone: Observing Coupled Dynamic Interactions Across Scales

Abstract Arctic cyclones are key drivers of sea ice and ocean variability. During the 2019–2020 Multidisciplinary drifting Observatory for the Study of Arctic Climate (MOSAiC) expedition, joint observations of the coupled air‐ice‐ocean system were collected at multiple spatial scales. Here, we present observations of a strong mid‐winter cyclone that impacted the MOSAiC site as it drifted in the central Arctic pack ice. The sea ice dynamical response showed spatial structure at the scale of the evolving and translating cyclonic wind field. Internal ice stress and ocean stress play significant roles, resulting in timing offsets between the atmospheric forcing and the ice response and post‐cyclone inertial ringing in the ice and ocean. Ice motion in response to the wind field then forces the upper ocean currents through frictional drag. The strongest impacts to the sea ice and ocean from the passing cyclone occur as a result of the surface impacts of a strong atmospheric low‐level jet (LLJ) behind the trailing cold front and changing wind directions between the warm‐sector LLJ and post cold‐frontal LLJ. Impacts of the cyclone are prolonged through the coupled ice‐ocean inertial response. Local impacts of the approximately 120 km wide LLJ occur over a 12 hr period or less and at scales of a kilometer to a few tens of kilometers, meaning that these impacts occur at combined smaller spatial scales and faster time scales than most satellite observations and coupled Earth system models can resolve.

Meteorology & Atmospheric Sciences↗

DOE OSTI2021

High-specific-power flexible transition metal dichalcogenide solar cells

Abstract Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However, challenges such as Fermi-level pinning at the metal contact–TMD interface and the inapplicability of traditional doping schemes have prevented most TMD solar cells from exceeding 2% power conversion efficiency (PCE). In addition, fabrication on flexible substrates tends to contaminate or damage TMD interfaces, further reducing performance. Here, we address these fundamental issues by employing: (1) transparent graphene contacts to mitigate Fermi-level pinning, (2) MoO x capping for doping, passivation and anti-reflection, and (3) a clean, non-damaging direct transfer method to realize devices on lightweight flexible polyimide substrates. These lead to record PCE of 5.1% and record specific power of 4.4 W g −1 for flexible TMD (WSe 2 ) solar cells, the latter on par with prevailing thin-film solar technologies cadmium telluride, copper indium gallium selenide, amorphous silicon and III-Vs. We further project that TMD solar cells could achieve specific power up to 46 W g −1 , creating unprecedented opportunities in a broad range of industries from aerospace to wearable and implantable electronics.

42 ENGINEERING↗

DOE OSTI2021

Huntingtin structure is orchestrated by HAP40 and shows a polyglutamine expansion-specific interaction with exon 1

Huntington’s disease results from expansion of a glutamine-coding CAG tract in the huntingtin (HTT) gene, producing an aberrantly functioning form of HTT. Both wildtype and disease-state HTT form a hetero-dimer with HAP40 of unknown functional relevance. Here, we demonstrate in vivo and in cell models that HTT and HAP40 cellular abundance are coupled. Integrating data from a 2.6 Å cryo-electron microscopy structure, cross-linking mass spectrometry, small-angle X-ray scattering, and modeling, we provide a near-atomic-level view of HTT, its molecular interaction surfaces and compacted domain architecture, orchestrated by HAP40. Native mass spectrometry reveals a remarkably stable hetero-dimer, potentially explaining the cellular inter-dependence of HTT and HAP40. The exon 1 region of HTT is dynamic but shows greater conformational variety in the polyglutamine expanded mutant than wildtype exon 1. Our data provide a foundation for future functional and drug discovery studies targeting Huntington’s disease and illuminate the structural consequences of HTT polyglutamine expansion.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

The influence of electrochemical cycling protocols on capacity loss in nickel-rich lithium-ion batteries

The transition towards electric vehicles and more sustainable transportation is dependent on lithium-ion battery (LIB) performance. Ni-rich layered transition metal oxides, such as NMC811 (LiNi 0.8 Mn 0.1 Co 0.1 O 2 ), are promising cathode candidates for LIBs due to their higher specific capacity and lower cost compared with lower Ni content materials. However, complex degradation mechanisms inhibit their use. In this work, tailored aging protocols are employed to decouple the effect of electrochemical stimuli on the degradation mechanisms in graphite/NMC811 full cells. Using these protocols, impedance measurements, and differential voltage analysis, the primary drivers for capacity fade and impedance rise are shown to be large state of charge changes combined with high upper cut-off voltage. Focused ion beam-scanning electron microscopy highlights that extensive microscale NMC particle cracking, caused by electrode manufacturing and calendering, is present prior to aging and not immediately detrimental to the gravimetric capacity and impedance. Scanning transmission electron microscopy electron energy loss spectroscopy reveals a correlation between impedance rise and the level of transition metal reduction at the surfaces of aged NMC811. The present study provides insight into the leading causes for LIB performance fading, and highlights the defining role played by the evolving properties of the cathode particle surface layer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Circuit Modeling, Simulation, and Experimental Validation of a 100-kW Polyphase Wireless Power Transfer System for EV Applications

Polyphase wireless power transfer (WPT) systems can achieve much higher surface power densities (kW/m2) and specific power levels (kW/kg) compared to the conventional circular single phase WPT systems. Therefore, polyphase WPT systems can reduce the size, weight, volume, and cost of the WPT systems and can simplify the electric vehicle integration with less demand for space. This study presents the high-performance and compact 100-kW WPT development using polyphase electromagnetic coupling coils with rotating magnetic fields.

Onar, Omer [ORNL] (ORCID:0000000292028857)↗

DOE OSTI2022

Warming Pattern over the Northern Hemisphere Midlatitudes in Boreal Summer 1979–2020

Abstract Significant surface air temperature warming during summer 1979–2020 is not uniformly distributed in the northern midlatitudes over land but rather is confined to several longitudinal sectors including Europe, central Siberia and Mongolia, and both coasts of North America. These hot spots are accompanied by a chain of high pressure ridges from an anomalous, circumglobal Rossby wave train in the upper troposphere. From reanalysis data and several baseline experiments from phase 6 of the Coupled Model Intercomparison Project (CMIP6), we find that the circulation trend pattern is associated with fluctuations of the Atlantic multidecadal variability (AMV) and the interdecadal Pacific oscillation. The phase shift of AMV in the 1990s is particularly noteworthy for accelerating warming averaged over the northern midlatitude land. The amplitude of the observed trend in both surface air temperature and the upper-level geopotential height generally falls beyond the range of multidecadal trends simulated by the CMIP6 preindustrial control runs, supporting the likelihood that anthropogenic forcing played a critical role in the observed trend. On the other hand, the fidelity of the simulated low-frequency modes of variability and their teleconnections, especially on multidecadal time scales, is difficult to assess because of the relatively short observational records. Our mechanistic modeling results indicate that synoptic eddy–mean flow interaction is a key to the formation of the anomalous wave train but how the multidecadal modes can modulate the synoptic eddies through atmosphere–ocean and atmosphere–land interactions remains poorly understood. This gap in our knowledge makes it challenging to quantify the roles of the low-frequency modes and external forcings in causing the observed multidecadal trends.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Experimental Results of 2-m Heptane, Bakken Crude Oil, and Dilbit Crude Oil Pool Fire Tests Performed for the National Research Council of Canada

This report provides results from a series of 2-m pool fire experiments performed in the Thermal Test Complex at Sandia National Laboratories testing heptane, Bakken crude oil, and dilbit crude oil. The effect of the presence and placement of a calorimeter, fuel supply temperature, and maintaining a constant fuel level were assessed. Measurements include burn rate, surface emissive power, flame height, heat flux to an engulfed calorimeter, heat flux to external instruments, thermocouple temperatures within the fuel and fire plume, and heat release rate. The results indicate that the presence and placement of the calorimeter has the most effect on the measured quantities for the Bakken crude oil and indicated no effect for the Dilbit crude oil. The fuel feed temperature had a slight effect for the heptane fuel, but not for the crude oils. Allowing the fuel to burn down did not have a significant effect on any of the fuels. The Bakken crude oil resulted in the highest average total heat flux to the calorimeter by a factor of about 1.5 and 1.3 higher compared to heptane and the dilbit crude oil, respectively.

02 PETROLEUM↗

DOE OSTI2022

High Fidelity CFD Simulations Supporting the KP-FHR

Kairos Power, LLC, is developing its version of the Fluoride-cooled High-temperature Reactor, the KP-FHR. The design uses a pebble bed core with fluoride salt as a coolant. The pebbles used in the KP-FHR have a diameter of 4 cm, with a shell fuel region where TRISO particles are embedded. A Pebble bed core design is adopted by several Gen IV reactors, They boast many benefits, such as fuel integrity, highly efficient heat transfer, and passive safety. However, it is challenging to accurately predict temperature and flow inside a pebble bed. Traditional approaches use the porous media model, which regards the pebble bed as a continuous medium, but with different temperature fields representing different levels, such as the fluid temperature, pebble surface temperature, and pebble center temperature. Empirical heat transfer correlations are adopted to calculate the heat transfer coefficient between different phases. However, empirical correlations are usually validated with experimental data, which usually lacks detail inside the pebble bed. The available experimental data is also generally at a high Reynolds number, which falls outside of the conditions of KP-FHR. Explicit computational fluid dynamics (CFD) simulations of randomly packed pebble beds have only become feasible recently. This is thanks to the rapid development of computational power and scalable algorithms. In this work, we used the Spectral Element Method (SEM) CFD code NekRS to simulate the randomly packed pebble bed in a cylindrical container. NekRS, which is the GPU variant of Nek5000, but refactored to utilize the computational power of GPUs using the OCCA library to run on hybrid architecture high performance computing systems. It was initially developed with the libParamunal library, but truncated and tuned for large-scale turbulence simulation. As a result, the SEM reaches higher precision with the same degrees of freedom by using a high-order Lagrange polynomial basis distributed on Gauss-Lobatto-Legendre quadrature inside each element, compared to lower-order methods, such the Finite Volume Method and Finite Element Method. The report is divided into five parts. We start with a general discussion of the pebble bed reactor, along with a specific investigation into the KP-FHR. The second part presents the numerical methodology. In the third part, we study a modular pebble bed with 1741 pebbles in a container of 7 pebble-diameter radius. Beyond LES simulations done by NekRS, we also leveraged the thermal radiation model in OpenFOAM to study heat transfer under no-forced-flow scenarios. Then, in the fourth part we simulated a pebble bed similar to the size of the Hermes Test Reactor. The total number of pebbles is in these simulations is 34,374. The container radius is 14 pebble-diameters. Finally, the report concludes in part five, with a discussion of future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Hidden Processes During Seasonal Isolation of a High-Altitude Watershed

Biogeochemical processes capable of altering global carbon systems occur frequently in Earth’s Critical Zone–the area spanning from vegetation canopy to saturated bedrock–yet many of these phenomena are difficult to detect. Observation of these processes is limited by the seasonal inaccessibility of remote ecosystems, such as those in mountainous, snow- and ice-dominated areas. This isolation leads to a distinct gap in biogeochemical knowledge that ultimately affects the accuracy and confidence with which these ecosystems can be computationally modeled for the purpose of projecting change under different climate scenarios. To examine a high-altitude, headwater ecosystem’s role in methanogenesis, sulfate reduction, and groundwater-surface water exchange, water samples were continuously collected from the river and hyporheic zones (HZ) during winter isolation in the East River (ER), CO watershed. Measurements of continuously collected ER surface water revealed up to 50 μM levels of dissolved methane in July through September, while samples from 12 cm deep in the hyporheic zone at the same location showed a spring to early summer peak in methane with a strong biogenic signature (<65 μM, δ13C-CH4, -60.76‰) before declining. Continuously collected δ 18 O-H 2 O and δ 2 H-H 2 O isotopes from the water column exhibited similar patterns to discrete measurements, while samples 12 cm deep in the hyporheic zone experienced distinct fluctuations in δ 18 O-H 2 O, alluding to significant groundwater interactions. Continuously collected microbial communities in the river in the late fall and early winter revealed diverse populations that reflect the taxonomic composition of ecologically similar river systems, including taxa indicative of methane cycling in this system. These measurements captured several biogeochemical components of the high-altitude watershed in response to seasonality, strengthening our understanding of these systems during the winter months.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

EVSE Cybersecurity and Resilience

Consequence-driven Cybersecurity Analysis for Extreme Fast Charging Electric Vehicle Infrastructure Electric vehicle (EV) development and associated charging infrastructure are expected to advance rapidly. Thirty percent of all global vehicle sales may be EVs and hybrid EVs by 2025, and they will rely on increasingly sophisticated strategies for grid integration. Next-generation EV charging infrastructure is expected to include interconnected renewable resources, such as photovoltaic (PV) arrays and battery storage systems, along with grid-edge devices. Although distributed energy resources (DERs) are useful in several ways, such as peak shaving at high demand times and backup supply for added resilience, the integration of vehicle charging and DERs could create more avenues for cyberattack. Physical and/or remote access to EV charging station components, including charge ports, power electronics, controllers, and local generation (e.g., PV and energy storage) could be paths to cause power fluctuations, leading to altered operations at the charging station, escalated privileges to administrative systems, exfiltration of financial information (including personally identifiable information), and reduced grid stability. One compromised EV supply equipment component can open the door to a variety of exploitable vulnerabilities. Cloud computing and mobile application control have the potential to expand the threat surface to non-repudiation and firmware integrity challenges. Vendor clouds have access to hundreds of chargers, and if compromised, can scale the attack surface exponentially. The high power and voltage levels of xFC infrastructure (e.g., 400 kW at 1000- V DC) increase the hazards and ability to impact the grid and vehicles more than lower-power charging systems. Legacy communications systems and protocols could also put EV infrastructure at risk of cyberattacks requiring a robust patch management process. Communications networks link EVs and chargers to several stakeholders - including charging station operators, grid operators, vendors/manufacturers, and aggregators - who have both physical and network access to share information for control, monitoring, and analytics. Information in these networks that is vulnerable to compromise includes the state of charge, charging duration, payment information, electricity price, and load control. Analyzing and prioritizing these interconnections risks could help address cybersecurity related to data leakage and manipulation.

charging↗

DOE OSTI2026

CHESS 2025: Spectrometer orthorectified at-sensor radiance from NEON AOP imaging spectroscopy surveys

This dataset provides Level 1 (L1) orthorectified at-sensor radiance derived from measurements collected by the Imaging Spectrometer-1 (NIS-1) onboard the NEON (National Ecological Observatory Network) Airborne Observation Platform (AOP) for the 2025 Colorado Headwaters Ecological Spectroscopy Study (CHESS). NIS-1 captures light reflected from the Earth’s surface in 426 discrete wavelength bands as raw digital numbers (DNs; Level 0). These data are then calibrated to physical units (uW/cm²·sr·nm) following the processing steps described in the NEON Imaging Spectrometer Level 1B Calibrated Radiance Algorithm Theoretical Basis Document (ATBD; Gallery 2022). The data delivered here are the primary inputs for the surface reflectance product in “Custom surface reflectance, shade masks, and equivalent water thickness maps for the Colorado Headwaters Ecological Spectroscopy Study” (Carroll et al. 2026). For intertemporal comparison, the radiance data here are most directly relatable to the v2 radiance data in “NEON AOP Imaging Spectroscopy Survey of Upper East River Colorado Watersheds: Raw-Space Radiance and Observational Variable Dataset” (Goulden et al. 2018), to which the same processing methodology was applied. Together, the radiance and reflectance data enable users to exploit the unique reflection signatures of different surface objects for land cover classification, foliar trait mapping, plant vigor assessment, water content estimation, trace-element identification, and other scientific applications. The data were acquired over three study domains in the Upper Gunnison river basin: the upper East River watershed (CRBU); Almont Triangle and Taylor Canyon (ALMO); and Upper Taylor River watershed (UPTA) between 2025-06-13 and 2025-07-15. Within each domain, data are delivered by flightline as orthorectified and calibrated hyperspectral rasters in Hierarchical Data Format version 5 (HDF5) format, with radiance values provided in uW/cm²·sr·nm on a fixed, uniform Universal Transverse Mercator (UTM) grid at 1 meter spatial resolution. The radiance rasters include all 426 NIS-1 spectral bands, along with associated quality-assurance (QA) and diagnostic and ancillary layers needed for atmospheric correction workflows. Orthorectified radiance is produced from pushbroom spectrometer observations by applying NEON’s radiometric calibration (including bad pixel masking, dark subtract, dark pedestal shift correction, electronic panel ghost correction, grating ghost correction, deblur correction and flat-fielding) and spectral calibration (using spectral response function band centers and full-width at half-maximum intensity), followed by geolocation and regridding to the fixed grid. CHESS Project Description: The Colorado Headwaters Ecological Spectroscopy Study (CHESS) comprised a multi-week airborne remote sensing and field observation campaign in the Upper Gunnison Basin, Colorado, conducted in June and July of 2025. Airborne remote sensing was conducted by the National Ecological Observatory Network Airborne Observation Platform (NEON AOP), concurrent with a field campaign run by the Rocky Mountain Biological Laboratory (RMBL), the Lawrence Berkeley National Laboratory (LBNL) and SLAC National Accelerator Laboratory Watershed Function Science Focus Area (SFA), and NASA-JPL (Jet Propulsion Laboratory) Earth Surface Mineral Dust Source Investigation (EMIT) program. Between June 10 and July 18, 2025, the NEON AOP flight team collected high-resolution aerial imaging spectroscopy and Light Detection and Ranging (LiDAR) data over three domains: the Upper East River (CRBU), Almont Triangle (ALMO), and the Upper Taylor Basin (UPTA). In coordination with the flights, a field campaign acquired ground-truth observations, including observations of vegetation composition, foliar traits, forest demography, and subsurface properties in 18 core sampling areas within the domains. Additional surface water observations were taken at over 380 point locations. All CHESS campaign datasets can be found within the CHESS ESS-DIVE data portal: https://data.ess-dive.lbl.gov/portals/chess. Funding Acknowledgement: Field and remote-sensing data acquisition was performed under a grant from the National Aeronautics and Space Administration (80NSSC24K1005). This work was also supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

2018 NEON and 2025 CHESS Campaigns↗

DOE OSTI2023

HP-LSP: A reference of land surface phenology from fused Harmonized Landsat and Sentinel-2 with PhenoCam data

Abstract Land surface phenology (LSP) products are currently of large uncertainties due to cloud contaminations and other impacts in temporal satellite observations and they have been poorly validated because of the lack of spatially comparable ground measurements. This study provided a reference dataset of gap-free time series and phenological dates by fusing the Harmonized Landsat 8 and Sentinel-2 (HLS) observations with near-surface PhenoCam time series for 78 regions of 10 × 10 km 2 across ecosystems in North America during 2019 and 2020. The HLS-PhenoCam LSP (HP-LSP) reference dataset at 30 m pixels is composed of: (1) 3-day synthetic gap-free EVI2 (two-band Enhanced Vegetation Index) time series that are physically meaningful to monitor the vegetation development across heterogeneous levels, train models (e.g., machine learning) for land surface mapping, and extract phenometrics from various methods; and (2) four key phenological dates (accuracy ≤5 days) that are spatially continuous and scalable, which are applicable to validate various satellite-based phenology products (e.g., global MODIS/VIIRS LSP), develop phenological models, and analyze climate impacts on terrestrial ecosystems.

Science & Technology - Other Topics↗

DOE OSTI2020

Non-dilute helium-related defect interactions in the near-surface region of plasma-exposed tungsten

We report a systematic energetic analysis of helium-related defect interactions that mediate helium (He) segregation on surfaces of plasma-exposed tungsten at different levels of He ion implantation. We focus on high He fluences that increase the He content in the plasma-exposed material well beyond the dilute limit of He concentration and employ atomic configurations generated by large-scale molecular dynamics simulations of He-implanted tungsten. We perform systematic molecular statics computations of cluster– defect interaction energetics in the highly defect-rich near-surface region of plasma-exposed tungsten for small mobile helium clusters as a function of the cluster distance from the surface. In this region, mobile clusters are also subjected to the stress fields generated by defects such as helium bubbles and other clusters, which govern cluster–defect interactions in addition to the cluster–surface interaction. Based on systematic investigation of individual cluster–defect interactions, we develop a mathematical framework to describe the interaction energy landscapes consisting of elastic interaction potential perturbations to finite-width square-well potentials, where the potential well accounts for cluster trapping by the defect at close range and subsequent coalescence and the perturbation potential is parameterized according to elastic inclusion theory. Superposition of all the relevant interaction potentials provides a comprehensive description of the interaction energy landscape that would be experienced by a small mobile cluster along its migration path toward the plasma-exposed surface at high He fluence. Such descriptions are particularly important for developing atomistically-informed, hierarchical multi-scale models of helium cluster dynamics in plasma-facing materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Hermeticity of SiC/SiC composite and monolithic SiC tubes irradiated under radial high-heat flux

Demonstration of hermetic SiC fiber–reinforced SiC matrix composite cladding under normal operating environments has been identified as one of the most critical feasibility issues for accident-tolerant fuel cladding in light-water reactors. This study provides critical experimental data needed for understanding the effects of irradiation on hermeticity. SiC composite and monolithic tubes were neutron-irradiated to 2 displacements per atom with and without a nominal radial heat flux of 0.6 MW/m2 to produce a simulated in-pile stress state for the normal operation of a light-water reactor. The through-thickness temperature gradient under irradiation results in a gradient in swelling, which causes a significant stress buildup. Such irradiation-induced stress was modeled using a commercial finite element analysis code. The radial heat flux–irradiation synergism was experimentally investigated by constructing a special irradiation capsule and evaluating the helium hermeticity of the specimens. The simulated stress state exhibited a near equi-biaxial tensile axial and hoop stress of ~150 MPa at the inner surface of the SiC composite tube. This stress level is potentially beyond the matrix cracking stress. Degradation of hermeticity of the SiC composite tubes was observed after irradiation, indicating irradiation-induced cracking, whereas the irradiated monolithic SiC tubes remained hermetic. In conclusion, the results indicate that loss of hermeticity caused by radiation-induced microcracking is a potential issue for SiC composite cladding, depending on the magnitude of the temperature gradients. Coating the outer surface of the cladding was identified as a mitigation strategy that might overcome the cracking issue.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Prediction of Feasibility of Polaronic OER on (110) Surface of Rutile TiO 2

The polaronic effects at the atomic level hold paramount significance for advancing the efficacy of transition metal oxides in applications pertinent to renewable energy. The lattice–distortion mediated localization of photoexcited carriers in the form of polarons plays a pivotal role in the photocatalysis. This investigation focuses on rutile TiO 2 , an important material extensively explored for solar energy conversion in artificial photosynthesis, specifically targeting the generation of green H 2 through photoelectrochemical (PEC) H 2 O splitting. By employing Hubbard-U corrected and hybrid density functional theory (DFT) methods, we systematically probe the polaronic effects in the catalysis of oxygen evolution reaction (OER) on the (110) surface of rutile TiO 2 . Theoretical understanding of polarons within the surface, coupled with simulations of OER at distinct titanium (Ti) and oxygen (O) active sites, reveals diverse polaron formation energies within the lattice sites with strong preference for bulk and surface bridge (O b ) oxygen sites. Moreover, we provide the evidence for the facilitative role of polarons in OER. Here, we find that hole polarons situated at the equatorial oxygen sites near the Ti–active site, along with bridge site hole polarons distal from the O b active site yield a small reduction in OER overpotential by ~0.06 eV and ~0.12 eV, respectively. However, subsurface, equatorial, and bridge site hole polarons significantly reduce the Ti-active site OER overpotential by ~0.4 eV through the peroxo–type oxygen pathway. We also observe that the presence of hole polarons stabilizes the *OH, *O, and *OOH intermediate species compared to the scenario without hole polarons. Overall, this study provides a detailed mechanistic insight into polaron–mediated OER, offering a promising avenue for improving the catalytic activity of transition metal oxide-based photocatalysts catering to renewable energy requisites.

14 SOLAR ENERGY↗