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DOE OSTI2025

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗

NASA NTRS1996

Planetary and Deep Space Requirements for Photovoltaic Solar Arrays

In the past 25 years, the majority of interplanetary spacecraft have been powered by nuclear sources. However, as the emphasis on smaller, low cost missions gains momentum, more deep space missions now being planned have baselined photovoltaic solar arrays due to the low power requirements (usually significantly less than 100 W) needed for engineering and science payloads. This will present challenges to the solar array builders, inasmuch as planetary requirements usually differ from earth orbital requirements. In addition, these requirements often differ greatly, depending on the specific mission; for example, inner planets vs. outer planets, orbiters vs. flybys, spacecraft vs. landers, and so on. Also, the likelihood of electric propulsion missions will influence the requirements placed on solar array developers. This paper will discuss representative requirements for a range of planetary and deep space science missions now in the planning stages. We have divided the requirements into three categories: Inner planets and the sun; outer planets (greater than 3 AU); and Mars, cometary, and asteroid landers and probes. Requirements for Mercury and Ganymede landers will be covered in the Inner and Outer Planets sections with their respective orbiters. We will also discuss special requirements associated with solar electric propulsion (SEP). New technology developments will be needed to meet the demanding environments presented by these future applications as many of the technologies envisioned have not yet been demonstrated. In addition, new technologies that will be needed reside not only in the photovoltaic solar array, but also in other spacecraft systems that are key to operating the spacecraft reliably with the photovoltaics.

C P Bankston↗

DOE OSTI2026

Compatibility of Type 304H Stainless Steel in Static Molten FLiBe for Inertial Confinement Fusion Reactors: Role of Impurities and Redox Control

Molten fluoride salts, such as FLiBe (LiF-BeF2), are promising candidates for tritium breeding and heat transfer in fusion reactors, but corrosion of structural materials remains a major challenge. This study investigates the corrosion behavior of austenitic stainless steel 304H in purified and NiF2-containing FLiBe at 500°C and 600°C, focusing on the effects of impurities and redox control. Exposure to purified FLiBe resulted in the concurrent depletion of Cr, Mn, and Fe, with corrosion at 500 °C dominated by the combined oxide formation and elemental dissolution, while at 600°C elemental depletion was predominant. The addition of a controlled NiF2 impurity significantly accelerated corrosion at both temperatures, demonstrating the sensitivity of 304H to the salt redox state. Beryllium additions were effective in mitigating corrosion for both baseline and NiF2-containing FLiBe; minimal depletion of Cr, Mn, and Fe occurred with Be additions as low as 2.5 mg (147 wppm), and no NiBe intermetallics formed at 5 mg (294 wppm), indicating that small Be inventories can provide substantial protection without deleterious phase formation. Thermodynamic equilibrium and coupled thermodynamic-kinetic analyses at the salt-alloy interface suggested low corrosion rates in systems with limited hydrogen fluoride (HF) generation, highlighting the importance of salt redox control. Estimates for a Be addition rate were calculated for the HYLIFE-II fusion reactor that can mitigate corrosion-induced degradation, assuming complete conversion of tritium to tritium fluoride (TF). Overall, 304H shows reasonable compatibility with FLiBe under optimized redox conditions. These results provide quantitative guidance for material selection and salt management in fusion blanket and heat exchanger systems and motivate validation under flowing, nonisothermal, and irradiated conditions.

Pillai, Rishi [ORNL] (ORCID:0000000243688197)↗

DOE OSTI2026

Thermally Stable Co@C3N4 Single-Atom Catalysts for CO Oxidation: Atomic-Level Insights into Structure and Activity

Single Co atoms supported on C3N4 (Co@C3N4) have demonstrated high activity and selectivity in photocatalysis. However, the investigation of structure–function relationships and reaction mechanisms under photocatalytic conditions is very challenging due to the complex conditions of light absorption, charge transfer, and catalysis. In this study, we employed thermal CO oxidation as a prototypical probe reaction to benchmark the intrinsic catalytic performance and track the active-site evolution of Co@C3N4. Single Co atoms were identified and shown to be the catalytically active sites for CO oxidation based on control experiments and isotope-labeling experiments. The Co sites remained atomically dispersed before, during, and after the reaction with temperatures up to 400 °C, as established by in situ X-ray absorption fine structure (XAFS) combined with density functional theory (DFT), FDMNES simulations, and dynamic-time-warping (DTW)-assisted X-ray absorption near edge structure (XANES) matching. Together with theoretical calculations, the integrated analysis reveals a stable coordination environment under reaction conditions, which correlates with sustained activity, establishing Co@C3N4 single-atom catalysts as thermally stable CO oxidation catalysts. Beyond these findings, the current study provides a workflow for unambiguously assigning active sites in Co@C3N4 for thermal CO oxidation. This workflow will aid the understanding of their behavior in photocatalysis in the future, where light-driven dynamics obscure direct structure–function links. Notably, this study provides fundamental insights for the rational design of robust single-atom catalysts and a foundation for the broader application of Co@C3N4 catalysts in oxidation reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Signatures of a spin-active interface and a locally enhanced Zeeman field in a superconductor-chiral material heterostructure

A localized Zeeman field, intensified at heterostructure interfaces, could play a crucial role in a broad area including spintronics and unconventional superconductors. Conventionally, the generation of a local Zeeman field is achieved through magnetic exchange coupling with a magnetic material. However, magnetic elements often introduce defects, which could weaken or destroy superconductivity. Alternatively, the coupling between a superconductor with strong spin-orbit coupling and a nonmagnetic chiral material could serve as a promising approach to generate a spin-active interface. Here, we leverage an interface superconductor, namely, induced superconductivity in noble metal surface states, to probe the spin-active interface. Our results unveil an enhanced interface Zeeman field, which selectively closes the surface superconducting gap while preserving the bulk superconducting pairing. The chiral material, i.e., trigonal tellurium, also induces Andreev bound states (ABS) exhibiting spin polarization. The field dependence of ABS manifests a substantially enhanced interface Landég-factor (g eff ~ 12), thereby corroborating the enhanced interface Zeeman energy.

Science & Technology - Other Topics↗

NASA NTRS1995

Computation of three-dimensional mixed convective boundary layer flow

The paper presents the numerical solution of heat and mass transfer during cross-flow (orthogonal) mixed convection. In this class of flow, a buoyancy-driven transport in the vertical direction and a forced convective flow in the horizontal direction results in a three-dimensional boundary layer structure adjacent to the plate. The rates of heat and mass transfer are determined by a combined influence of the two transport processes. The equations for the conservation of mass, momentum, energy, and species concentration were solved along with appropriate boundary conditions to determine the distributions of velocity components, temperature, and concentration across the thickness of the boundary layer at different locations on the plate. Results were expressed in dimensionless form using Reynolds number, Richardson number for heat transfer, Richardson number for mass transfer, Prandtl number, and Schmidt number as parameters. It was found that the transport is dominated by buoyancy at smaller vertical locations and at larger distances away from the forced convection leading edge. Effects of forced convection appeared to be very strong at smaller horizontal distances from the leading edge. The cross stream forced convection enhanced the rate of heat and mass transfer by a very significant amount.

Prashandt Gadepalli↗

DOE OSTI2026

Interactions Between Climate Policy and Technology-influenced Travel Behavior: Mitigating Induced Demand from CACC

Advances in vehicle technology have influenced the development of automated vehicle systems, where vehicles that do not require human intervention are already deployed in the roadway networks. While these advances are proved to increase roadway safety and highway capacity, more research is needed to understand the long-term and regional-level impacts on mobility, land use, energy consumption, and emissions. This study proposes a multi-model approach to analyze the effect of vehicle automation and deep decarbonization policies over a period from 2020 to 2040 in Austin, Texas. We use the Global Change Analysis Model (GCAM) to develop internally the scenarios that are then passed to the SMART Mobility modeling workflow, a large-scale simulation framework combining the POLARIS activity-based travel demand model and mesoscopic traffic simulator with the Autonomie vehicle energy consumption model and the UrbanSim land use simulator. Results suggest that the introduction of vehicles with advanced automation could increase fuel consumption when no decarbonization policies are implemented. Also, advances in vehicle technology research and development could lead to a decline in energy use in the long-term. Energy pricing and vehicle electrification incentives could help reduce the impact of vehicle automation. Finally, our analysis indicates the relevance of introducing land use processes in longterm vehicle automation studies.

land use↗

NASA NTRSDate not supplied

NASA POWER: Providing Analysis-Ready, Cloud-Optimized Data for AI /ML Training and Applications in Earth Science

As global demand for sustainable development grows, the integration of Earth Observation (EO) data into decision making frameworks has become a primary objective for the scientific community. The NASA Prediction of Worldwide Energy Resources (POWER) project serves as a bridge between NASA EO data and the specialized needs of the renewable energy, sustainable infrastructure and agroclimatology communities. In this poster presentation we will present an overview of POWER data products and services along with its use in diverse research to decision-making workflows. By providing over 40 years of high-resolution historical, hourly and daily solar and meteorological data, POWER transforms satellite observations and global model reanalysis into actionable, Analysis-Ready Dataset (ARD). Currently, the project delivers over 250 industry-friendly parameters to the users from different NASA datasets like CERES SYN1Deg, MERRA-2, and IMERG alongside downscaled CMIP6 climate model data, fulfilling over 16 million requests from 50,000 unique users monthly. To ensure data quality and traceability, these parameters are rigorously validated against the ground-based observations from the Baseline Surface Radiation Network (BSRN) and the Global Surface Summary of the Day (GSOD) – these results will be discussed in the presentation. A newly introduced web-based PaRameter Uncertainty ViEwer (PRUVE) tool will be presented that provides an online validation platform to the users that benchmarks satellite-based and assimilation data products against these surface measurements. To reduce technical barriers to data adoption, POWER data is accessible through RESTful APIs, ESRI ArcGIS Image Services, a web-based Data Access Viewer tool, allowing users to visualize, validate and apply the dataset. For efficient data delivery POWER data is cloud-optimized into Zarr datastore accessible through NASA managed Amazon S3 ensures high-performance allowing users to integrate EO directly into operational pipelines. These customized services will be presented. Use cases from application will be presented from the energy sector - such as for design of generation systems, performance monitoring of solar power plants, in infrastructure sector- optimizing building energy efficiency and thermal comfort, in agriculture – such as driving crop simulation and yield forecasting models to enable climate resilient farming. Furthermore, the shift toward machine learning (ML) in EO research that has positioned POWER as a key provider for training datasets which will be discussed. Use-cases will be presented to showcase how NASA data is enabling the development of predictive tools for climate variability and resource management. The poster will present POWER’s future plans including technology development to enhance data traceability and reproducibility and improving I/O performance to support the rapid integration of new EO products, ensuring that POWER remains a robust scalable backend for the evolving landscape of AI-driven Earth Science. Additionally, POWER is developing an AI Agent and an MCP-Server to enable industry AI-Agentic workflows.

Neha Khadka↗

DOE OSTI2026

Tetrel Bond-Mediated Photophysical Modulation and Fluoride Recognition in Carbazole-Organosilanes

Silicon-centered orbitals are typically regarded as electronically inert in donor–acceptor systems. Here, we show that silole-based carbazole–silane architectures can render these orbitals electronically relevant, enabling modulation of excited-state behavior and anion-responsive photophysics. Two carbazole–Dipp–silanes exhibit identical carbazole-localized LE singlet emission in solution yet diverge markedly in the solid state: one compound displays a broad long-wavelength emission band in the prompt spectrum and enhanced long-lived emission consistent with a triplet-derived excited state, likely arising from a combination of intramolecular structural locking and solid-state packing effects, whereas the more flexible analogue remains predominantly LE-emissive. Fluoride coordination further differentiates the two systems, producing ratiometric red-shifted emission in one case and fluorescence quenching in the other through a fully reversible coordination process. These results identify σ*(Si–Ar) orbitals as tunable contributors to excited-state landscapes in organosilane luminophores and suggest a broader design strategy for controlling excited-state behavior in tetrel-based photofunctional systems.

Haque, Md Hasanul↗

NASA NTRS2026

Thermal Inspection for the Assessment of Adhesively Bonded Metal Adherents

Certification of adhesively bonded structures is currently a challenge for aircraft manufacturers. The ability to certify bonds in primary structure can reduce dependence on fasteners and this will enable more efficient manufacturing. For example, drilling holes and installing fasteners in bonded joints can be a potentially significant bottleneck in airframe manufacturing. In addition, fasteners increase the airframe weight and can add stress concentration areas. Reducing fastener count can accelerate manufacturing and improve aircraft performance. NASA is currently investigating nondestructive evaluation (NDE) techniques to assess bond integrity. For example, bond thickness influences bond strength and therefore NDE techniques are being investigated to determine bond thickness. For bonded metal structures, there is a large difference in the thermal diffusivity between the 7075 aluminum alloy metal adherends and aircraft grade adhesive. Multi-layered thermal models show a large variation in the thermal response for bondline adhesive thicknesses that vary from 100 to 300 microns for adherend thicknesses of 0.163 cm. Experimental through-transmission thermal measurements reveal promise to quantitatively characterize the bondline thickness. Results were validated with X-ray computed tomography and optical microscopy measurements, and influence of porosity on the thermal model and measurements are investigated.

bondline thickness↗

NASA NTRS1990

Gaseous Optical Contamination of the Spacecraft Environment: A Review

Interactions between the ambient atmosphere and orbiting spacecraft, sounding rockets, and suborbital vehicles, and with their effluents, give rise to optical (extreme UV to LWIR) foreground radiation which constitutes noise that raises the detection threshold for terrestrial and celestial radiations, as well as military targets. Researchers review the current information on the on-orbit optical contamination. Its source species are created in interaction processes that can be grouped into three categories: (1) Reactions in the gas phase between the ambient atmosphere and desorbates and exhaust; (2) Reactions catalyzed by exposed ram surfaces, which occur spontaneously even in the absence of active material releases from the vehicles; and (3) Erosive excitative reactions with exposed bulk (organic) materials, which have recently been identified in the laboratory though not as yet observed on spacecraft. Researchers also assess the effect of optical pumping by earthshine and sunlight of both reaction products and effluents.

Tran, N. H.↗

NASA NTRS1994

Heat Capacity and Thermal Relaxation of Bulk Helium Very Near the Lambda Point

In October 1992 a low temperature experiment was flown on the Space Shuttle in low Earth orbit. The objective of the mission was to measure the heat capacity and thermal conductivity of helium very close to the lambda point with the smearing effect of gravity removed. We report preliminary results from the experiment, and compare them with related measurements performed on the ground. The sample was s sphere of helium 3.5 cm in diameter contained within a copper calorimeter of vey high thermal conductivity. The calorimeter was attached to a pair of high resolution paramagnetic salt thermometers with noise levels in the 10 -10 K range and suspended from a high stability thermal isolation system. During the mission we found that the resolution of the thermometers was degraded somewhat due to the impact of charged particles. This effect limited the useful resolution of the measurements to about two nanokelvins from the lambda point. The results reported here are limited to about ten nanokelvins from the transition.

John A Lipa↗

DOE OSTI2023

The active CGCG 077-102 NED02 galaxy within the Abell 2063 galaxy cluster

Context.Within the framework of investigating the link between the central super massive black holes in the cores of galaxies and the galaxies themselves, we detected a variable X-ray source in the center of CGCG 077-102 NED02, which is a member of the CGCG 077-102 galaxy pair within the Abell 2063 cluster of galaxies. Aims.Our goal is to combine X-ray and optical data to demonstrate that this object harbors an active super massive black hole in its core, and to relate this to the dynamical status of the galaxy pair within the Abell 2063 cluster. Methods.We usedChandraandXMM-Newtonarchival data to derive the X-ray spectral shape and variability. We also obtained optical spectroscopy to detect the expected emission lines that are typically found in active galactic nuclei. Finally, we used public ZTF imaging data to investigate the optical variability. Results.There is no evidence of multiple X-ray sources or extended components within CGCG 077-102 NED02. Single X-ray spectral models fit the source well. We detect significant, nonrandom inter-observation 0.5–10 keV X-ray flux variabilities, for observations separated by ∼4 days for short-term variations and by up to ∼700 days for long-term variations. Optical spectroscopy points toward a passive galaxy for CGCG 077-102 NED01 and a Seyfert for CGCG 077-102 NED02. The classification of CGCG 077-102 NED02 is also consistent with its X-ray luminosity of over 10 42 erg s −1 . We do not detect short-term variability in the optical ZTF light curves. However, we find a significant long-term stochastic variability in theg-band that can be well described by the damped random walk model with a best-fit characteristic damping timescale ofτ DRW = 30 −12 +28 days. Finally, the CGCG 077-102 galaxy pair is deeply embedded within the Abell 2063 potential, with a long enough history within this massive structure to have been affected by the influence of this cluster for a long time. Conclusions.Our observations point toward a moderately massive black hole in the center of CGCG 077-102 NED02 of ∼10 6 M ⊙ . As compared to another similar pair in the literature, CGCG 077-102 NED02 is not heavily obscured, perhaps because of the surrounding intracluster medium ram-pressure stripping.

Astronomy & Astrophysics↗

NASA NTRS2026

Thermal Inspection for the Assessment of Adhesively Bonded Metal Adherends

X-ray computed tomography↗

DOE OSTI2026

Understanding Photovoltage Deficits in Electrochemically Grown Tin Sulfide (SnS) Thin-Film Photovoltaic Devices

Tin(II) sulfide (SnS) is an earth-abundant semiconductor with a direct optical bandgap of ca. 1.1 eV, which makes it a promising absorber material for thin-film photovoltaic (PV) devices. However, existing devices have significant photovoltage deficits, which may be related to the anisotropic structure of the layered Herzenbergite SnS crystal structure. Here, we explore electrochemical deposition as a near room temperature path to oriented SnS crystal films on Mo and FTO substrates and employ vibrating Kelvin probe surface photovoltage (SPV) spectroscopy and J–V measurements to identify conversion losses in them. According to grazing-incidence X-ray diffraction and SEM, the SnS films consist of crystalline microplates with preferred orientation in the [111] and [001] directions. The bare SnS films produce only small and irreversible surface photovoltage signals, due charge trapping and recombination at the SnS surfaces, but addition of a CdS buffer layer lowers the charge recombination rate by 2 orders of magnitude and increases both the photovoltage and its reversibility due to the formation of a p-SnS/n-CdS junction. According to SPV, the FTO/SnS back interface (but not the Mo/SnS interface) forms a detrimental p–n junction that hinders hole transfer. Additional shunting through the relatively open microcrystal SnS layers and a lower conductivity of the FTO substrate explain the low power conversion efficiencies of the final devices (0.18 and 0.10% for the Mo and FTO substrates). Altogether, this work establishes a low-temperature path for the fabrication of crystalline SnS film-based solar cells and identifies the bottlenecks that limit high photoconversion efficiency.

deposition↗

DOE OSTI2025

Invisible water in subducted crust: Lawsonite velocity anomalies under mantle conditions

Subduction zones transport significant amounts of water into Earth’s mantle, primarily through hydrous minerals such as lawsonite. However, the seismic detectability of lawsonite-bearing oceanic crust at mantle depths remains uncertain. To address this issue, we measured sound velocities of lawsonite up to 7.4 GPa and 600 °C. Both P- and S-wave velocities exhibited unexpected increases with temperature under high-pressure conditions. Our result suggest that hydrous oceanic crust exhibits higher seismic velocities than the surrounding mantle at depths of 150 to 250 km, resulting in high-velocity anomalies rather than the previously assumed low-velocity anomalies. Furthermore, the seismic velocity difference between hydrous and dry oceanic crust is less than 2%, making it challenging to distinguish between them using seismic velocities. This limitation may hinder the detection of the hydration state in subducted crust. In addition, lawsonite remains stable in 90% of subduction zones, and thus, such “seismically invisible water” may exist in most subducted slabs around the world.

36 MATERIALS SCIENCE↗

DOE OSTI2024

O Corona, where art thou? eROSITA’s view of UV-optical-IR variability-selected massive black holes in low-mass galaxies

Finding massive black holes (MBHs,M BH ≈ 10 4 –10 7 M ⊙ ) in the nuclei of low-mass galaxies $\left( {{M_*}\mathop {\mathop < \limits_ }\limits_ {{10}^{10}}{M_ \odot }} \right)$ is crucial to constrain seeding and growth of black holes over cosmic time, but it is particularly challenging due to their low accretion luminosities. Variability selection via long-term photometric ultraviolet, optical, or infrared (UVOIR) light curves has proved effective and identifies lower-Eddington ratios compared to broad and narrow optical spectral lines searches. In the inefficient accretion regime, X-ray and radio searches are effective, but they have been limited to small samples. Therefore, differences between selection techniques have remained uncertain. Here, we present the first large systematic investigation of the X-ray properties of a sample of known MBH candidates in dwarf galaxies. We extracted X-ray photometry and spectra of a sample of ~200 UVOIR variability-selected MBHs and significantly detected 17 of them in the deepest available SRG/eROSITA image, of which four are newly discovered X-ray sources and two are new secure MBHs. This implies that tens to hundreds of LSST MBHs will have SRG/eROSITA counterparts, depending on the seeding model adopted. Surprisingly, the stacked X-ray images of the many non-detected MBHs are incompatible with standard disk-corona relations, typical of active galactic nuclei, inferred from both the optical and radio fluxes. They are instead compatible with the X-ray emission predicted for normal galaxies. After careful consideration of potential biases, we identified that this X-ray weakness needs a physical origin. A possibility is that a canonical X-ray corona might be lacking in the majority of this population of UVOIR-variability selected low-mass galaxies or that unusual accretion modes and spectral energy distributions are in place for MBHs in dwarf galaxies. This result reveals the potential for severe biases in occupation fractions derived from data from only one waveband combined with SEDs and scaling relations of more massive black holes and galaxies.

Astronomy & Astrophysics↗

DOE OSTI2023

High Sulfur Loading and Capacity Retention in Bilayer Garnet Sulfurized‐Polyacrylonitrile/Lithium‐Metal Batteries with Gel Polymer Electrolytes

The cubic‐garnet (Li 7 La 3 Zr 2 O 12 , LLZO) lithium–sulfur battery shows great promise in the pursuit of achieving high energy densities. The sulfur used in the cathodes is abundant, inexpensive, and possesses high specific capacity. In addition, LLZO displays excellent chemical stability with Li metal; however, the instabilities in the sulfur cathode/LLZO interface can lead to performance degradation that limits the development of these batteries. Therefore, it is critical to resolve these interfacial challenges to achieve stable cycling. Here, an innovative gel polymer buffer layer to stabilize the sulfur cathode/LLZO interface is created. Employing a thin bilayer LLZO (dense/porous) architecture as a solid electrolyte and significantly high sulfur loading of 5.2 mg cm −2 , stable cycling is achieved with a high initial discharge capacity of 1542 mAh g −1 (discharge current density of 0.87 mA cm −2 ) and an average discharge capacity of 1218 mAh g −1 (discharge current density of 1.74 mA cm −2 ) with 80% capacity retention over 265 cycles, at room temperature (22 °C) and without applied pressure. Achieving such stability with high sulfur loading is a major step in the development of potentially commercial garnet lithium–sulfur batteries.

25 ENERGY STORAGE↗