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DOE OSTI2025

Charm and bottom hadrons in hot hadronic matter

Heavy quarks, and the hadrons containing them, are excellent probes of the QCD medium formed in high-energy heavy-ion collisions, as they provide essential information on the transport properties of the medium and how quarks color-neutralize into hadrons. Large theoretical and phenomenological efforts have been dedicated thus far to assess the diffusion of charm and bottom quarks in the quark–gluon plasma and their subsequent hadronization into heavy-flavor (HF) hadrons. However, the fireball formed in heavy-ion collisions also features an extended hadronic phase, and therefore any quantitative analysis of experimental observables needs to account for the rescattering of charm and bottom hadrons. This is further reinforced by the presence of a QCD cross-over transition and the notion that the interaction strength is maximal in the vicinity of the pseudo-critical temperature. We review existing approaches for evaluating the interactions of open HF hadrons in a hadronic heat bath and the pertinent results for scattering amplitudes, spectral functions and transport coefficients. While most of the work to date has focused on D -mesons, we also discuss excited states as well as HF baryons and the bottom sector. Both the HF hadro-chemistry and bottom observables will play a key role in future experimental measurements. We also conduct a survey of transport calculations in heavy-ion collisions that have included effects of hadronic HF diffusion and assess its impact on various observables.

effective field theories↗

DOE OSTI2026

Utilization of Unmanned Aircraft Systems for Environmental Purposes at the Savannah River Site – 26578

Born in the 1950s, the Savannah River Plant was constructed as a plutonium and tritium production plant. As the Cold War era came and went, a change of direction was signaled when the name of the facility changed from Savannah River Plant to Savannah River Site (1989) – the main mission at Savannah River shifted from “production” to “cleanup.” The Department of Energy is responsible for managing the 310 square miles of land that is the Savannah River Site and the cleanup/remediation activities that occur. The Savannah River National Laboratory utilizes unmanned aircraft systems to assist with some of those environmental monitoring and remediation activities. One function of unmanned aircraft systems at the Savannah River National Laboratory is conducting aerial photography and videography. Various infrastructure evaluations have been performed with unmanned aircraft – facility rooftop inspections, water tower lock verifications, earthen dam surveys, etc. An unmanned aircraft system has been used for progress footage of remediation projects – Dunbarton Bay remediation, Saltstone Disposal Unit construction, etc. Thermal cameras on an unmanned aircraft system are used to help identify cracks/leaks in structures from vantage points not readily accessible by personnel. Virtual tours of different waste units are conducted with unmanned aircraft systems for Site groups and federal/state regulators to save costs and travel time. Additionally, advanced remote sensing technologies are used on unmanned aircraft systems at the Savannah River Site. Light Detection and Ranging uses laser pulses to measure distances to the Earth's surface or other targets to create highly detailed topographic maps that accurately portray terrain (e.g., elevation changes, slopes, and contours). Data collection with a Light Detection and Ranging unit mounted on an unmanned aircraft system is quick and efficient – large-area surveys are conducted in shorter time frames. Because Light Detection and Ranging can penetrate through foliage and vegetation to ground level, it is being used in conjunction with a watershed model to study the General Separations Area of the Site to determine stormwater flow volume and direction, monitor stream stability, and forecast river flow behavior. A hyperspectral camera captures a wide spectrum of electromagnetic wavelengths across numerous narrow bands, beyond what the human eye can see. It provides detailed spectral information about the objects or surfaces in an image, which can be used to identify and analyze materials based on their spectral signatures. A hyperspectral camera mounted on an unmanned aircraft system has been used at the Savannah River Site for non-destructive evaluation of concrete and concrete structures. Unmanned aircraft systems at the Savannah River Site are also used for the application of herbicide on identified rooftops. P-Reactor and R-Reactor are entombed nuclear reactors at the Savannah River Site. Unwanted vegetation is often present on these rooftops – over time roots can penetrate seams, cracks, and joints of the general roof and concrete caps, leading to water ingress and deterioration of the structural components. For time and cost efficiencies as well as in the interest of personnel safety, an unmanned aircraft is used to dispense herbicide on rooftop areas where vegetation is noticed to help alleviate the issues/hazards.

Lorier, Troy [Savannah River National Laboratory (↗

NASA NTRS1969

Surveyor Project Final Report: Part 1 - Project Description and Performance, Volume 1

The Surveyor Project planned and conducted seven unmanned lunar missions for which spacecraft were launched between May 1966 and January 1968. Each of the spacecraft was successfully launched with the then newly developed Atlas/Centaur vehicle which utilized for the first time a high-specific-impulse, liquid hydrogen/liquid oxygen fueled stage. Five of the spacecraft successfully soft-landed and returned a great quantity of engineering and scientific data on extensive postlanding operations, accomplishing all mission and project objectives. Four of the spacecraft soft-landed at selected mare sites to provide data which were required to support the Apollo Program. The final spacecraft was then successfully used for scientific investigation of a contrasting site in the rugged lunar highlands. Surveyor was a fully attitude-stabilized spacecraft designed to receive and execute a wide variety of earth commands, as well as to perform certain automatic functions including the critical terminal-descent and soft-landing sequences. Significant new and advanced subsystems that were developed and/or used in combination to enable Surveyor to execute the complex terminal phase of flight were: (1) a solid-propellant main retro motor, (2) throttlable liquid-propellant vernier engines (also used for midcourse velocity correction), (3) highly sensitive velocity- and altitude-sensing radars, and (4) an automatic closed-loop guidance and control system. The first Surveyor spacecraft carried a survey television camera which, together with other engineering instrumentation, obtained in-flight and postlanding data. The complement of instruments carried on later missions included various combinations of the following additional devices: (1) a soil mechanics/surface sampler instrument for picking, digging, and handling lunar surface material; (2) an alpha scattering instrument for performing a chemical analysis of the lunar surface material; and (3) magnets attached to the spacecraft for determining magnetic properties of the soil.

Jet Propulsion Laboratory↗

NASA NTRS1969

Surveyor Project Final Report: Part 1 - Project Description and Performance, Volume 2

Jet Propulsion Laboratory↗

NASA NTRSDate not supplied

The Use of Immersion Rigs for High Temperature Hydrogen Exposure Testing within the Nuclear Thermal Rocket Element Environmental Simulator (NTREES): Thermal Soak Rig (TSR)

The Nuclear Thermal Rocket Element Environmental Simulator (NTREES) facility was purpose constructed to perform non-nuclear evaluations of nuclear thermal propulsion (NTP) system fuel materials and structures within prototypic thermochemical environments. This system has been utilized steadily in its ability to subject test specimens to thermochemical and thermohydraulic environments simulating that of an operating nuclear rocket engine. Fission heat is simulated by induction power and experiments are conducted within a ~1000 psi pressure vessel. Hydrogen is conventionally passed through the heated fuel surrogate test specimen while pressure, temperature, and gas species data are collected at various points along the experiment. In order to test fuel and material coupon samples, a class of test apparatus named “immersion rigs” are being developed and employed to more rapidly test these smaller and more technically challenging test specimen. One example of a promising potential fuel structure, Tristructural-isotropic (TRISO) particles, presents unique challenges for testing of this type. TRISO fuel micro-particles are spheroids typically on the order of 500 – 1000 μm in diameter, and exposing a batch sample to hot hydrogen requires purpose-built special test equipment. Thusly, an immersion rig was developed and successfully demonstrated to expose ~1 g of micro-particles to hydrogen gas at temperatures and pressures relevant to NTP systems for the purpose of fuel evaluation. The rig, comprised primarily of graphite and pure tungsten, houses in its core a batch of micro-particles between pucks of porous silicon carbide (SiC). This approach permits gas flow while simultaneously retaining the particles in place. Herein is a discussion of the design, analysis, fabrication, and testing of the NTREES Thermal Soak Rig (TSR).

Space Nuclear Propulsion↗

DOE OSTI2026

MARVEL Reactor Digital Engineering Developments

The MARVEL reactor project has served to introduce a new generation of engineers to the processes required to transform a reactor design from simply an idea on paper into what will be an approved, constructed, and operational nuclear power system. Much as there have been advances in materials, analysis, and evaluation methodologies over the 50 years since the last reactor was built at INL, so too has the technology for managing the engineering process itself advanced. Digital Engineering tools and methods provide improved coordination between previously siloed engineering disciplines, reduced burdens of non-value-added data transcription processes and bring forward insights and improvements that might otherwise fall later in the design stage, where changes are much more costly. While the tools and techniques to support the full digital engineering vision are not yet complete, the MARVEL design processes provide valuable demonstrations and validations of key aspects and illuminate further areas for implementation by subsequent projects.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2026

Concerted Electron-Ion Transport by Polyacrylonitrile Elucidated with Reactive Deep Learning Potentials

Charge transport in polymers, such as polyacrylonitrile (PAN), is crucial for electronics and energy storage. For instance, PAN can transport cations e.g., Li + , by facilitating dynamic cation-nitrile coordination in batteries. However, little is known regarding the underlying role of complex reactive polymer configurations. Herein, we develop a deep-learning potential, trained on ab initio energies and forces of nonequilibrium reactive PAN configurations, to unravel the kinetics of PAN cyclization initiated by a nucleophile (OH – dissociated from LiOH) attacking the terminal nitrile carbon. We find, based on the reaction free-energetics, rates, and charge analysis, that the nucleophile attack producing the first ring is the rate-limiting step, which subsequently triggers Li + -coupled electron transfer along the PAN backbone, causing ∼10 4 times faster sequential ring-formation of the remaining nitriles. PAN’s extended configurations, where dipolar and H-bonding interactions are minimal, enable such rapid kinetics. By validating our computational findings with IR and NMR experiments, we establish a pathway for designing reactive polymers with enhanced charge transport for energy applications.

Chahal-Crockett, Rajni [Oak Ridge National Laborat↗

DOE OSTI2024

Eliminating chemo-mechanical degradation of lithium solid-state battery cathodes during >4.5 V cycling using amorphous Nb2O5 coatings

Abstract Lithium solid-state batteries offer improved safety and energy density. However, the limited stability of solid electrolytes (SEs), as well as irreversible structural and chemical changes in the cathode active material, can result in inferior electrochemical performance, particularly during high-voltage cycling (>4.3 V vs Li/Li + ). Therefore, new materials and strategies are needed to stabilize the cathode/SE interface and preserve the cathode material structure during high-voltage cycling. Here, we introduce a thin (~5 nm) conformal coating of amorphous Nb 2 O 5 on single-crystal LiNi 0.5 Mn 0.3 Co 0.2 O 2 cathode particles using rotary-bed atomic layer deposition (ALD). Full cells with Li 4 Ti 5 O 12 anodes and Nb 2 O 5 -coated cathodes demonstrate a higher initial Coulombic efficiency of 91.6% ± 0.5% compared to 82.2% ± 0.3% for the uncoated samples, along with improved rate capability (10x higher accessible capacity at 2C rate) and remarkable capacity retention during extended cycling (99.4% after 500 cycles at 4.7 V vs Li/Li + ). These improvements are associated with reduced cell polarization and interfacial impedance for the coated samples. Post-cycling electron microscopy analysis reveals that the Nb 2 O 5 coating remains intact and prevents the formation of spinel and rock-salt phases, which eliminates intra-particle cracking of the single-crystal cathode material. These findings demonstrate a potential pathway towards stable and high-performance solid-state batteries during high-voltage operation.

Science & Technology - Other Topics↗

NASA NTRS2026

Multi-Agent Swarm State of the Art Report

The Next-Generation Multi-Agent Swarm (NGS) Study conducted by NASA’s Ames Research Center for NASA’s Space Technology Mission Directorate (STMD) will develop a comprehensive understanding of emerging multi-agent swarm capabilities. The study aims to identify existing swarm capabilities and asses their potential for persistent lunar space situational awareness, surface monitoring, and distributed autonomy demonstrations. A key objective is to inform the design of a next-generation multi-agent swarm that can perform autonomous distributed remote sensing, position, navigation, and timing (PNT) services, automated deployment that leverages autonomy, edge computing, and interoperable networking to enable cooperative operations without the need for immediate human operation. This study will address specific shortfalls identified by STMD, including intelligent multi-agent constellations, autonomy, edge computation, position, navigation, and timing for small spacecraft, small spacecraft propulsion, and space situational awareness (1625, 1438, 1433, 1557, 1431, 1430, 1589). The NASA Ames Mission Design Center (MDC) will provide subject matter expertise to support systems engineering trades, while experts in autonomy and spacecraft swarms in NASA’s Intelligent Systems Division will lead the study and focus on identifying emerging next-generation swarm capabilities. The study objectives include: capturing the current state-of-the-art for multi-agent swarm capabilities, evaluating technologies and creating technology roadmaps, and developing at least one new technology demonstration mission concept. This initial NGS study report surveys the current state of the art in technology areas relevant for the next-generation multi-agent swarm design. Our primary focus is on surveying relevant deployed space systems1, supplemented with selective analysis of relevant proposed missions and technology developments that have yet to fly.

agent↗

DOE OSTI2026

Anisotropic multi- Q order in Co x TaS 2

The cobalt-intercalated transition metal dichalcogenide Co x TaS 2 hosts a rich landscape of magnetic phases that depend sensitively on x. While the stoichiometric compound with x = 1/3 exhibits a single magnetic transition, samples with x≤0.325 display two transitions with an anomalous Hall effect (AHE) emerging in the lower temperature phase. Here, we resolve the spin structure in each phase by employing a suite of magneto-optical probes that include the discovery of anomalous magneto-birefringence: a spontaneous time-reversal sensitive rotation of the principal optic axes. A symmetry-based analysis identifies the AHE-active phase as an anisotropic (2+1)Q state, in which magnetic modulation at one wavevector (Q) differs in symmetry from that at the remaining two. The (2+1)Q state naturally exhibits scalar spin chirality as a mechanism for the AHE and expands the classification of multi-Q magnetic phases.

Kruppe, Jonathon [University of California, Berkel↗

NASA NTRS2025

Erosion Results of the MISSE 9-15 Polymers and Composites Experiment 1-4 (PCE 1-4)

Polymers and other oxidizable materials on the exterior of spacecraft in the low Earth orbit (LEO) space environment can be eroded from reaction with atomic oxygen (AO). Therefore, in order to design durable spacecraft it is important to know the extent of erosion that will occur during a mission. This can be determined by knowing the LEO AO erosion yield, E y (volume loss per incident oxygen atom), of materials susceptible to AO reaction. In addition, recent flight experiments have shown that the AO E y can vary with the AO fluence and/or solar exposure. Therefore, obtaining AO E y data for materials flown on various spaceflight missions is important. NASA Glenn Research Center has flown numerous experiments as part of the Materials International Space Station Experiment (MISSE) missions on the exterior of the International Space Station (ISS) to characterize the LEO E y of polymers, composites, protective coatings, and other spacecraft materials. Recently, four Glenn experiments with 365 flight (F) samples were flown on ISS’s MISSE-Flight Facility (MISSE-FF). These experiments are the Polymers and Composites Experiment-1 (PCE-1) flown as part of the MISSE-9 mission, the PCE-2 flown as part of the MISSE-10 mission, the PCE-3 flown as part of the MISSE-12 and MISSE-15 missions, and the PCE-4 flown as part of the MISSE-13 mission. Although each experiment had numerous sample objectives, the primary objective was to determine the LEO AO E y of various spacecraft materials as a function of solar irradiation and AO fluence. This paper provides a summary of the erosion data for the PCE 1-4 AO E y samples. The AO E y for 150 samples flown in either the LEO ram, wake, zenith or nadir directions are provided. The AO ram fluence varied from 2.97×10 20 atoms/cm 2 after 0.89 years of direct space exposure (with relatively high levels of Si contamination) on MISSE 12 to 3.93×10 20 atoms/cm 2 after 1.17 years of direct space exposure on MISSE-10. The ram AO E y values for uncoated polymers range from 3.81×10 –25 cm 3 /atom for polytetrafluoroethylene (M9R-C20 F) exposed to an AO fluence of 3.44×10 20 atoms/cm 2 on MISSE-9 to 4.43×10 –23 cm 3 /atom for AO etched low density polyimide aerogel (M12R-C21 F) exposed to an AO fluence of 2.97×10 21 atoms/cm 2 on MISSE-12. Because of the low AO fluence and relatively high Si contamination, a number of PCE-3 wake samples experienced mass gain. Thus, AO E y values are not provided for these samples. Although there are calculated AO E y values for the zenith, wake and nadir samples, the ram AO E y for a particular material is a more reliable value in terms of AO exposure because the zenith, wake and nadir directions were exposed to either no or very little AO fluence and thus other space environmental factors (i.e. vacuum, thermal extremes and thermal cycling, and/or various types of radiation) are responsible for the mass loss.

Erosion yield↗

NASA NTRS2026

CH3OH and HCN in Interstellar Comet 3I/ATLAS Mapped with the ALMA Atacama Compact Array: Distinct Outgassing Behaviors and a Remarkably High CH3OH/HCN Production Rate Ratio

We report the detection of methanol (CH3OH) toward interstellar comet 3I/ATLAS using the At-acama Compact Array of the Atacama Large Millimeter/Submillimeter Array (ALMA) on UT 2025 August 28, September 18 and 22, and October 1, and of hydrogen cyanide (HCN) on September 12 and 15. These observations spanned pre-perihelion heliocentric distances (r H ) of 2.6 – 1.7 au. The molecules showed outgassing patterns distinct from one another, with HCN production being depleted in the sunward hemisphere of the coma, whereas CH3OH was enhanced in that direction. Statistical analysis of molecular scale lengths in 3I/ATLAS indicated that CH3OH included production from coma sources at Lp > 258 km at 99% confidence. However low signal-to-noise on long baselines, which sample emission on small spatial scales closest to the nucleus, prevented definitively ruling out CH3OH as purely a parent species. In contrast, HCN production was indistinguishable from direct nucleus sublimation. The CH3OH production rate increased sharply from August through October, including an uptick near the inner edge of the H2O sublimation zone at rH = 2 au. Compared to comets measured to date at radio wavelengths, the derived CH3OH/HCN ratios in 3I/ATLAS of 124+30−34 and 79+11−14on September 12 and 15, respectively, are among the most enriched values measured in any comet, surpassed only by anomalous solar system comet C/2016 R2 (PanSTARRS)

Comae↗

DOE OSTI2026

Dark Energy Survey Year 6 results: Clustering redshifts and importance sampling of self-organized-maps 𝑛⁡(𝑧) realizations for 3 × 2 ⁢pt samples

This work is part of a series establishing the redshift framework for the 3 × 2 ⁢pt analysis of the Dark Energy Survey Year 6 (DES Y6). For DES Y6, photometric redshift distributions are estimated using self-organizing maps (SOMs), calibrated with spectroscopic and many-band photometric data. To overcome limitations from color-redshift degeneracies and incomplete spectroscopic coverage, we enhance this approach by incorporating clustering-based redshift constraints (clustering-z, or WZ) from angular cross-correlations with BOSS and eBOSS galaxies and eBOSS quasar samples. We define a WZ likelihood and apply importance sampling to a large ensemble of SOM-derived 𝑛⁡(𝑧) realizations, selecting those consistent with the clustering measurements to produce a posterior sample for each lens and source bin. The analysis uses angular scales corresponding to 1.5–5 Mpc to optimize signal-to-noise ratio while mitigating modeling uncertainties and marginalizes over redshift-dependent galaxy bias and other systematics informed by the N-body simulation CARDINAL . While a sparser spectroscopic reference sample limits WZ constraining power at 𝑧 >1.1, particularly for source bins, we demonstrate that combining SOM with WZ improves redshift accuracy and enhances the overall cosmological constraining power of DES Y6. As a result, we estimate an improvement in 𝑆 8 of approximately 10% for cosmic shear and 3 ×2⁢pt analysis, primarily due to the WZ calibration of the source samples.

Cosmological parameters↗

DOE OSTI2025

Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials

Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (δ-phase) during electrochemical cycling. Here, in this computational study, we use charge-informed molecular dynamics with a fine-tuned CHGNet foundation potential to investigate the phase transformation in LixMn 0.8 Ti 0.1 O 1.9 F 0.1 . Our results indicate that transition metal migration occurs and reorders to form the spinel-like ordering in an FCC anion framework. The transformed structure contains a higher concentration of nontransition metal (0-TM) face-sharing channels, which are known to improve Li transport kinetics. Analysis of the Mn valence distribution suggests that the appearance of tetrahedral Mn 2+ is a consequence of spinel-like ordering, rather than the trigger for cation migration as previously suggested. Calculated equilibrium intercalation voltage profiles demonstrate that the δ-phase, unlike the ordered spinel, exhibits solid-solution signatures at low voltage. A higher Li capacity is obtained than in the DRX phase. This study provides atomic insights into solid-state phase transformation and its relation to experimental electrochemistry, highlighting the potential of machine-learning interatomic potentials for understanding complex oxide materials.

Zhong, Peichen [University of California, Berkeley↗

NASA NTRS1992

Effect of Microgravity on Several Visual Functions During STS Shuttle Missions

Many astronauts and cosmonauts have commented on apparent changes in their vision while on-orbit. Comments have included statements of supposed improved distance acuity to decreased near vision capability. The purpose of this study was to assess not only changes in visual acuity, but expand the assessment to several other visual functions for a comprehensive battery of tests. Vision was assessed using an innovative device, the Visual Function Tester - Model 1 (VFT-1), which presents the tests at optical infinity and includes critical flicker fusion, stereopsis to 10 seconds-of-arc, visual acuity in small steps to 20/7.7, cyclophoria, lateral and vertical phoria, and retinal rivalry. Vision was assessed 2 times prelaunch at L-14 days and L-7 days, 3-4 times while on-orbit, at landing, and 2 times postlanding at L+3 days and L+7 days. There were 26 STS astronauts that participated, with data on 20 astronauts used for analysis. There was a typical wide variability between subjects in baseline visual performance for each parameter at the prelaunch sessions. There was a slight but statistically significant decrease in visual acuity while on-orbit that was not clinically significant. For stereopsis (i.e. depth perception), there was a small improvement on-orbit that was not statistically significant. There were no changes during space flight for any of the other visual parameters tested. A few individuals showed apparent changes in acuity and stereopsis. The possibility exists that microgravity affects the visual system of some individuals differently, as with space adaptation syndrome. Repeat data on 2 astronauts showed good repeatability between the 2 flights. These results pertain to only short term space flight on the STS shuttle, and longer flights are necessary to determine if there is any relationship between mission duration and these visual functions.

Melvin R O'Neal↗

DOE OSTI2024

N-Doped Graphene (N-G)/MOF(ZIF-8)-Based/Derived Materials for Electrochemical Energy Applications: Synthesis, Characteristics, and Functionality

In recent years, graphene-type materials originating from metal–organic frameworks (MOFs) or integrated with MOFs have exhibited notable performances across various applications. However, a comprehensive understanding of these complex materials and their functionalities remains obscure. While some studies have reviewed graphene/MOF composites from different perspectives, due to their structural–functional intricacies, it is crucial to conduct more in-depth reviews focusing on specific sets of graphene/MOF composites designed for particular applications. In this review, we thoroughly investigate the syntheses, characteristics, and performances of N-G/MOF(ZIF-8)-based/derived materials employed in electrochemical energy conversion and storage systems. Special attention is given to realizing their fundamental functionalities. The discussions are divided into three segments based on the application of N-G/ZIF-8-based/derived materials as electrode materials for batteries, electrodes for electrochemical capacitors, and electrocatalysts. As electrodes for batteries, N-G/MOF(ZIF-8) materials can mitigate issues like an electrode volume expansion for Li-ion batteries and the ‘shuttle effect’ for Li-S batteries. As electrodes for electrochemical capacitors, these materials can considerably improve the ion transfer rate and electronic conductivity, thereby enhancing the specific capacitance while maintaining the structural stability. Also, it was observed that these materials could occasionally outperform standard platinum-based catalysts for the electrochemical oxygen reduction reaction (ORR). The reported electrochemical performances and structural parameters of these materials were carefully tabulated in uniform units and scales. Through a critical analysis of the present synthesis trends, characteristics, and functionalities of these materials, specific aspects were identified that required further exploration to fully utilize their inherent capabilities.

Electrochemistry↗

DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

High-Temperature SiC Cladding End Plug Irradiation Design and HFIR Readiness

This report documents the design of a High Flux Isotope Reactor (HFIR) irradiation experiment intended to evaluate irradiation effects on the hermeticity of silicon carbide (SiC) end plug specimens under a radial fast neutron flux gradient at representative light-water reactor (LWR) temperatures of approximately 300 °C. The overarching goal of this work is to statistically evaluate SiC end plug hermeticity and mechanical properties following irradiation using the high-throughput irradiation capability discussed here. Each specimen consists of a short section of SiC fiber–reinforced SiC (SiC/SiC) tube with a single monolithic SiC end plug joined to one end. The experiment allows up to 66 specimens to be irradiated in six different stacks within a dry, sealed irradiation capsule derived from the previously developed high-temperature SiC/SiC cladding bowing experiment. The neutronics basis, thermal analysis, and HFIR readiness of the experiment are discussed in this report for two possible design cases. The first design case is based on existing approval documentation and components that are on hand and approved for use, so the experiment insertion would require only specimen receipt, specimen pre-irradiation characterization, experiment assembly, and final fabrication package approval. The second design case provides improved thermal robustness and the preferred end plug geometry but requires fabrication of a modified holder and revisions to the HFIR approval documentation, in addition to the other activities required for the first design case, before insertion.

Hott, Daniel [Oak Ridge National Laboratory (ORNL)↗