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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Electronic structure of the kagome compound CaTi 3⁢ Bi 4 using high-field torque magnetometry and density functional theory

Here, we report systematic torque magnetometry measurements to investigate the electronic properties of the newly discovered kagome compound CaTi 3 ⁢Bi 4 . Electrical transport, magnetic susceptibility, and thermal measurements reveal no evidence of a magnetic ground state in this material. Torque data obtained in magnetic fields up to 41.5 T exhibit clear de Haas–van Alphen (dHvA) oscillations, with nine distinct frequencies ranging from 13 to 6164 T. Angular-dependent dHvA measurements show that, with the exception of the lowest frequency (13 T), all observed frequencies nearly follow a 1/cos ⁡𝜃 dependence, where 𝜃 is the angle between the crystallographic 𝑐 axis and the magnetic field direction. This behavior is characteristic of quasi-two-dimensional Fermi-surface sheets with nearly circular cross sections. To further elucidate the electronic structure, we performed density functional theory (DFT) calculations of the band structure and Fermi surface. The calculated bands reveal the presence of multiple Dirac points (DP), flat bands (FB), and van Hove singularities (VHS) near the Fermi level. The resulting Fermi surface consists of several quasi-two-dimensional cylindrical sheets, consistent with the experimentally observed 1/cos⁡ 𝜃 dependence. Notably, the theoretical dHvA frequencies, derived from extremal Fermi-surface cross-sectional areas, agree well with the experimental values and reproduce their angular dependence. Remarkably, all experimentally observed frequencies are captured by the DFT predictions. Pressure-dependent calculations up to 10 GPa show that the electronic features—DP, FB, and VHS—evolve systematically with pressure. In particular, the VHS shifts closer to the Fermi level, demonstrating that pressure acts as an effective tuning parameter in this material. These combined experimental and theoretical results provide a comprehensive understanding of the electronic structure of CaTi 3 ⁢Bi 4 and demonstrate how pressure can be used to tune its key electronic features, offering valuable guidance for exploring related kagome materials.

Shtefiienko, Kyryl [West Texas A & M University, C↗
DOE OSTI2026

In situ electric field X-ray total scattering reveals composition-dependent electromechanical strain mechanisms in (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 ceramics

Ferroelectric materials find many applications in energy and aerospace industries. A major challenge for ferroelectric materials is maintaining their properties at elevated temperatures. The (1 − x )BiFe 2/8 Ti 3/8 Mg 3/8 O 3 – x PbTiO 3 (BFTM–xPT) ferroelectric solid solution is a promising candidate for high-temperature applications as it has a high piezoelectric response while also maintaining its ferroelectric phase until a high Curie temperature (T C ) of 650 °C. In this work, we investigate the piezoelectric mechanism in BFTM–xPT, a novel high-T C ferroelectric ceramic. To elucidate the origin of its enhanced piezoelectric performance, relative to other piezoceramics of similar T C , in situ electric field X-ray total scattering experiments were performed. Total scattering combines Bragg scattering (diffraction) and diffuse scattering (pair distribution function), providing insight on various length scales. With information spanning different length scales, extrinsic contributions (i.e., domain wall motion and interphase boundary motion) can be separated from intrinsic contributions (i.e., piezoelectric lattice strain). We show that, for compositions within the morphotropic phase boundary (MPB, x = 0.325), the piezoelectric response is dominated by intrinsic piezoelectric lattice strain, whereas outside the MPB (x = 0.375) the major component of the piezoelectric response is from extrinsic mechanisms including an electric-field-induced phase transition and tetragonal domain wall motion. This article reveals that the origin of piezoelectric response in BFTM–xPT is composition-dependent and shows that high-performance materials may also be located outside the MPB. These findings can help guide material design to optimize properties for specific applications.

Richtik, Brooke N. [University of Calgary, AB (Can↗
DOE OSTI2024

Photoelectrochemical Proton-Coupled Electron Transfer of TiO 2 Thin Films on Silicon

TiO 2 thin films are often used as protective layers on semiconductors for applications in photovoltaics, molecule–semiconductor hybrid photoelectrodes, and more. Experiments reported here show that TiO 2 thin films on silicon are electrochemically and photoelectrochemically reduced in buffered acetonitrile at potentials relevant to photoelectrocatalysis of CO 2 reduction, N 2 reduction, and H 2 evolution. On both n-type Si and irradiated p-type Si, TiO 2 reduction is proton-coupled with a 1e – :1H + stoichiometry, as demonstrated by the Nernstian dependence of the Ti 4+/3+ E 1/2 on the buffer pK a . Experiments were conducted with and without illumination, and a photovoltage of ∼0.6 V was observed across 20 orders of magnitude in proton activity. The 4 nm films are almost stoichiometrically reduced under mild conditions. The reduced films catalytically transfer protons and electrons to hydrogen atom acceptors, based on cyclic voltammogram, bulk electrolysis, and other mechanistic evidence. TiO 2 /Si thus has the potential to photoelectrochemically generate high-energy H atom carriers. Characterization of the TiO 2 films after reduction reveals restructuring with the formation of islands, rendering TiO 2 films as a potentially poor choice as protecting films or catalyst supports under reducing and protic conditions. Altogether, this work demonstrates that atomic layer deposition TiO 2 films on silicon photoelectrodes undergo both chemical and morphological changes upon application of potentials only modestly negative of RHE in these media. While the results should serve as a cautionary tale for researchers aiming to immobilize molecular monolayers on “protective” metal oxides, the robust proton-coupled electron transfer reactivity of the films introduces opportunities for the photoelectrochemical generation of reactive charge-carrying mediators.

Electrodes↗
DOE OSTI2026

Reduced fast-ion transport calculations of m = n = 1 fishbone-like instabilities in MAST-U

Fast-ion transport associated with an m = n = 1 fishbone-like burst in MAST-U discharge 47128 is investigated using a reduced guiding-center-based transport model (ORBIT-Kick) constrained by multi-diagnostic measurements. The two-dimensional beam-emission spectroscopy system provides measurements of the core poloidal mode structure and fluctuation amplitude, while EFIT++ reconstructions constrained by the motional Stark effect diagnostic indicate a flat q-profile with q 0 > 1⁠, indicating the absence of a resonant q = 1 surface and supporting a pressure-driven infernal-mode interpretation. Analytic m = n = 1 displacement profiles consistent with the measured core mode structure and equilibrium constraints are used as the mode structure inputs to ORBIT-Kick. The calculations show that the dominant resonances occur between the mode and co-passing fast ions, producing redistribution localized near the magnetic axis. Synthetic neutron camera signals from TRANSP-Kick recover up to 90% of the experimentally observed neutron deficit at the time of peak mode amplitude, indicating that the measured m = n = 1 mode is a dominant contributor to core fast-ion transport. However, the synthetic neutron signals recover rapidly, whereas the measured neutron emission continues to decrease after the peak amplitude. In conclusion, the remaining discrepancy may arise from contributions not included in the present single-harmonic model, including higher-m and higher-n harmonics, multi-harmonic interactions, and additional transport mechanisms, motivating future diagnostic development and modeling efforts to resolve and incorporate these additional contributions.

Wong, Henry H. [University of California, Los Ange↗
DOE OSTI2026

Design and fabrication of ion traps for low RF power dissipation

Large surface-electrode ion traps with multiple trapping regions and junctions are a natural approach to scaling trapped ion quantum computers, supporting the connectivity and ion counts necessary for complex quantum algorithms. However, a major hurdle in this scaling is on-chip power dissipation from the applied RF voltage, which increases at a rate between linear and cubic relative to trap size, depending on whether the losses are dielectric or Ohmic. Here, we present two versions of a trap with features designed to reduce both types of RF power dissipation. The first variant contains a raised RF electrode that increases the electrode–ground distance to reduce capacitance. Different DC voltage sources are demonstrated on this trap to show that technical noise before the filter remains the dominant source of voltage noise and therefore motional heating. The second variant additionally includes a method for removing dielectric from beneath the RF electrode to further reduce dielectric losses. These traps were demonstrated at room temperature with 40 Ca + ions. In conclusion, the similar heating rates and heating rate axial frequency dependencies between 2.4 and 3.0 MHz illustrate that this dielectric modification is not detrimental to trap performance.

Sterk, J. D. [Sandia National Laboratories (SNL-NM↗
DOE OSTI2026

Influence of controlled disorder on the dipolar spin-ice state of Ho-based pyrochlores

Pyrochlore magnets of the form 𝑅 2 ⁢𝐵 2 ⁢O 7 , in which rare-earth ions on the 𝑅 site form a three-dimensional network of corner-sharing tetrahedra, provide a canonical setting for geometrical frustration. Ho-based pyrochlores host a dipolar spin-ice ground state, characterized by Ising moments constrained by the ice rules and elementary excitations analogous to magnetic monopoles. Here, in this work, we examine how controlled chemical disorder influences this state by introducing site mixing on the nonmagnetic 𝐵 site in two compounds. Ho 2⁢ GaSbO 7 contains only Ga 3+ /Sb 5+ charge disorder, whereas Ho 2 ⁢ScSbO 7 exhibits both charge and substantial size disorder arising from the large ionic-radius mismatch between Sc 3+ and Sb 5+ . Although both materials retain the pyrochlore structure, neutron-scattering measurements reveal a reduced correlation length for the 𝑅/𝐵-site cation ordering and enhanced local structural distortions in Ho 2 ⁢ScSbO 7 . Despite these structural differences, bulk thermodynamic measurements and magnetic diffuse scattering demonstrate that both systems exhibit the defining signatures of a dipolar spin-ice state. Low-energy inelastic neutron spectroscopy further uncovers broad magnetic excitations that develop within the dipolar spin-ice regime, a feature absent in pristine Ho pyrochlores and indicative of disorder-induced splitting of the non-Kramers ground-state doublet. Together, these results show that controlled disorder generates tunable transverse-field-driven quantum fluctuations in Ho-based pyrochlores, although the dipolar spin-ice state is remarkably robust to this disorder.

magnetic anisotropy↗
DOE OSTI2026

Software Validation Work With The ZPPR-15 Data

The analysis activities for fast reactors involve using many different pieces of software that are relied upon for their predictive capabilities. For this software to be considered reliable, documented proof that the predictions of the software are accurate is required. In this manuscript, the validation work that covers some of the Argonne software used in fast reactor design activities is discussed and displayed. This validation work includes neutron and gamma flux distributions, reaction rate distributions, and reactivity worth. In an ideal world, a reactor development program would have access to a comprehensive set of experimental facilities to help inform the design aspects of the reactor itself. While thermal-hydraulics experiments, and to a limited degree mechanical experiments, can be carried out today for validation needs, neutronics related experimental facilities are rather impractical because of the lack of experimental facilities. Given the desired time table for construction of new reactors, the reconstitution or creation of new neutronic experimental facilities is untenable and thus those reactor development programs must rely upon any available experimental measurements that are qualitatively similar to the design. While a methodology has been proposed to assess the similarity between the past experimental measurements and the reactor itself, that aspect is beyond the scope of this manuscript. In this manuscript, the focus is entirely placed on the analysis results for a series of experiments carried out at the ZPPR facility in Idaho in the mid-1980s. In this regard, this manuscript only shows the validation of the stated neutronics software for specific loadings of the ZPPR reactor. Because of the fuel form, its proposed enrichment, and the material content of the reactor core, the ZPPR-15 experiments were identified as potential validation data for the reactor. The ZPPR-15 experiments were intended as mockups of a 330 MWe Integral Fast Reactor program which was a follow on program to the Clinch River Breeder Reactor. In the ZPPR-15 series of experiments, measurements of the neutron spectrum, control rod worth, sodium void worth, foil reaction rate distributions, Doppler worth of heated samples, gamma dose, and axial expansion worth were all carried out and published. In many cases, these reactivity coefficients are good candidates to validate the reactivity coefficient calculation scheme used by the analysis software and included in the safety analysis activities of fast reactor development projects today. This manuscript discusses the modeling methodology and accuracy of the calculated experimental results using the LANL software MCNP and the ANL software package ARC (Argonne Reactor Codes). As will be shown, for many of the experimental measurements, the two software packages are found to be good predictive analysis tools for those experiments. In other cases, problems with the analysis methodology or underlying cross section data are exposed which indicates where predictive analysis is not as reliable. Finally, in some of the measurements the conclusion is reached that the experimental measurement cannot be reproduced with the analysis software as it is simply too difficult.

Aliberti, Gerardo↗
DOE OSTI2024

Radiation-induced alteration of apatite on the surface of Mars: first in situ observations with SuperCam Raman onboard Perseverance

Abstract Planetary exploration relies considerably on mineral characterization to advance our understanding of the solar system, the planets and their evolution. Thus, we must understand past and present processes that can alter materials exposed on the surface, affecting space mission data. Here, we analyze the first dataset monitoring the evolution of a known mineral target in situ on the Martian surface, brought there as a SuperCam calibration target onboard the Perseverance rover. We used Raman spectroscopy to monitor the crystalline state of a synthetic apatite sample over the first 950 Martian days (sols) of the Mars2020 mission. We note significant variations in the Raman spectra acquired on this target, specifically a decrease in the relative contribution of the Raman signal to the total signal. These observations are consistent with the results of a UV-irradiation test performed in the laboratory under conditions mimicking ambient Martian conditions. We conclude that the observed evolution reflects an alteration of the material, specifically the creation of electronic defects, due to its exposure to the Martian environment and, in particular, UV irradiation. This ongoing process of alteration of the Martian surface needs to be taken into account for mineralogical space mission data analysis.

Science & Technology - Other Topics↗
DOE OSTI2026

Postanaerobic Digestion Manure Fibers as a Renewable Source of Lignin-Derived Aromatic Compounds for Microbial Upgrading

Abstract Postanaerobic digestion manure fibers are an abundant solid residue that remains underutilized. The substantial lignocellulosic content of digested manure opens the possibility of using it as a renewable resource for producing valuable products. In this study, we performed compositional and nuclear magnetic resonance analyses to determine lignin content and aromatic composition of these fibers. Additionally, alkaline-based treatment and reductive catalytic fractionation were evaluated as two different processes to produce aromatic-rich streams. The liquor from the alkaline treatment was subsequently utilized for microbial upgrading to produce 2-pyrone-4,6-dicarboxylic acid (PDC). The results showed that lignin in manure fibers represents 30% of the biomass (dry weight basis), with a ∼26% abundance of β-ether-linked aromatics and ∼13% p-coumarate moieties, indicating that the amount of lignin in the postanaerobic biomass is comparable to a moderately pretreated plant biomass. The alkaline treatment released 5.6 g aromatics/kg fibers, while reductive catalytic fractionation produced 14.0 g aromatics/kg fibers. A bioreactor operated in fed-batch mode produced a yield of ∼1 mol of PDC/mol measured aromatics at a rate of 0.2 g PDC/L·h and a titer of 2.6 g PDC/L. This study demonstrates how postanaerobic digestion manure fibers could be used in a circular bioeconomy by harnessing their lignocellulosic content to extract aromatic compounds and use them for obtaining valuable chemicals via microbial upgrading.

Riascos, Brayan D. [University of Wisconsin-Madiso↗
DOE OSTI2026

Small Co-doping induced magnetic and electrical transitions in single crystal CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3

CaFe⁢O 3 and CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 single crystals were grown by combing floating-zone method with high oxygen pressure treatment. Both crystals show charge disproportionation of Fe (F⁡e 4+ → F⁡e 3+ + F⁡e 5+ ) accompanied by a metal-to-insulator transition as well as a crystal structural transformation from Pbnm to 𝑃⁢2 1 /𝑛. However, the slight introduction of Co significantly suppresses the critical temperature of charge disproportionation from 290 K in CaFe⁢O 3 to 260 K in CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 . Different from the single antiferromagnetic phase transition as observed in the polycrystalline CaFe⁢O 3 , two sequential antiferromagnetic transitions are found to occur in these two single crystals with the Néel temperatures around 119 and 112 K for CaFe⁢O 3 crystal and 109 and 98 K for CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal, respectively. Neutron diffraction illustrates the formation of a spiral antiferromagnetic structure. Moreover, as the temperature further decreases to 65 K, a third magnetic transition accompanied by a second electrical transition is observed in the slightly Co-doped CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal. In conclusion, first-principles calculations suggest that the introduction of a moderate amount of Co and the peculiar spiral spin texture play an important role in the presence of such new magnetic and electrical transitions.

Xia, Hailiang [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2026

Multifunctional electrochemical memory stabilized by phase coexistence

Our growing computing needs, especially in applications that heavily rely on artificial intelligence (AI), motivate a search for new components that could substantially augment the performance of general-purpose digital computers. Beyond ON/OFF switching, new components with linear multistate analog resistive tuning, nonlinear volatile switching, spiking, oscillatory, stochastic and other complex functionalities could enable highly efficient neuromorphic computing schemes for AI information processing. Compared to the extreme multifunctionality of biological neurons, realizing all the above characteristics in a single, scalable analog component remains a grand challenge. Here we investigate electrochemical gating combined with localized thermal activation to program and switch a single, vertically integrated and dimensionally scaled electrothermal chemical random access memory (ETCRAM) with a channel and reservoir composed of phase-separated vanadium oxide. Closely related to electrochemical RAM (ECRAM), ETCRAM uses an integrated gate-heater electrode to overcome kinetic barriers that help retain states at ambient temperatures. In addition to synapse-like stable and programmable analog resistance states arising from redox-tunable phase coexistence, a single component exhibits neuron-like nonlinear conductance switching with a tunable threshold and self-driven dynamics owing to the thermally driven metal-insulator phase transition in vanadium dioxide. More broadly, we demonstrate that electrochemically stabilized phase coexistence could unlock analog electronics with novel functionality, stability, reconfigurability, and scalability.

Oh, Sangheon [Sandia National Lab. (SNL-CA), Liver↗
DOE OSTI2025

Rethinking 𝛼−RuCl 3 : Parameters, models, and phase diagram

RuCl 3 was likely the first ever deliberately synthesized ruthenium compound, following the discovery of the 44 Ru element in 1844. For a long time it was known as an oxidation catalyst, with its physical properties being discrepant and confusing, until a decade ago when its allotropic form 𝛼−RuCl 3 rose to exceptional prominence. This “rediscovery” of 𝛼−RuCl 3 has not only reshaped the hunt for a material manifestation of the Kitaev spin liquid, but it has opened the floodgates of theoretical and experimental research in the many unusual phases and excitations that the anisotropic-exchange magnets as a class of compounds have to offer. Given its importance for the field of Kitaev materials, it is astonishing that the low-energy spin model that describes this compound and its possible proximity to the much-desired spin-liquid state is still a subject of significant debate ten years later. In the present study, we argue that the existing key phenomenological observations put strong natural constraints on the effective microscopic spin model of 𝛼−RuCl 3 , and specifically on its spin-orbit-induced anisotropic-exchange parameters that are responsible for the nontrivial physical properties of this material. These constraints allow one to focus on the relevant region of the multidimensional phase diagram of the 𝛼−RuCl 3 model, suggest an intuitive description of it via a different parametrization of the exchange matrix, offer a unifying view on the earlier assessments of its parameters, and bring closer together several approaches to the derivation of anisotropic-exchange models. We explore extended phase diagrams relevant to the 𝛼−RuCl 3 parameter space using quasiclassical, Luttinger-Tisza, exact diagonalization, and density-matrix renormalization-group methods, demonstrating a remarkably close quantitative accord between them on the general structure and hierarchy of the phases, with the zigzag, ferromagnetic, and incommensurate phases that are proximate to each other. As a result, one of the highlights is the detailed agreement on the nature of the incommensurate phases that realize two distinct counterrotating helical states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI1994

Nuclear Safety [Vol. 35, No. 2, July-December 1994]

Nuclear Safety is a journal that covers significant issues in the field of nuclear safety. Its primary scope is safety in the design, construction, operation, and decommissioning of nuclear power reactors worldwide and the research and analysis activities that promote this goal, but it also encompasses the safety aspects of the entire nuclear fuel cycle, including fuel fabrication, spent-fuel processing and handling, and nuclear waste disposal, the handling of fissionable materials and radioisotopes, and the environmental effects of all these activities. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 179 Consideration of Postaccident Consequences in the Determination of Safety Objectives for Future Nuclear Power Plants in France, D. Queniart, A. Sugier, and J. Lochard; ACCIDENT ANALYSIS: 187 Nuclear Safety Research: The Phebus FP Severe Accident Experimental Program, P. von der Hardt, A. V. Jones, C. Lecomte, and A. Tattegrain; 205 Containment Performance Analysis of the Advanced Neutron Source Reactor at the Oak Ridge National Laboratory, S. H. Kim, R. P. Taleyarkhan, and V. Georgevich; 213 Assessment of Fission Product Deposits in the Reactor Coolant System: The DEVAP Program, G. Le Marois and M. Megnin; 222 Erratum to “A Review of the Available Information on the Triggering Stage of a Steam Explosion," Vol. 35, No. 1, CONTROL AND INSTRUMENTATION: 223 Effects of Normal Aging on Calibration and Response Time of Nuclear Plant Resistance Temperature Detectors and Pressure Sensors, H. M. Hashemian; DESIGN FEATURES: 235 Defense in Depth Against the Hydrogen Risk—A European Research Program, F. Fineschi; ENVIRONMENTAL EFFECTS: 246 Technical Note: A Preliminary Analysis of the Risks to Hong Kong Resulting from Potential Accidents of Daya Bay Nuclear Power Plant, Z. Shi and X. Wei; OPERATING EXPERIENCES: 253 Reactor Shutdown Experience, Compiled by J. W. Cletcher; SPECIAL SECTION ON TMI-2 VESSEL INVESTIGATION PROJECT: 256 Three Mile Island—New Findings 15 Years After the Accident A. M. Rubin and E. Beckjord; 269 Relocation of Molten Material to the TMI-2 Lower Head, J. R. Wolf, D. W. Akers, and L. A. Neimark; 280 Insight Into the TMI-2 Core Material Relocation Through Examination of Instrument Tube Nozzles, L. A. Neimark; 288 Physical and Radiochemical Examinations of Debris from the TMI-2 Lower Head, D. W. Akers and B. K. Schuetz; 301 Results of Metallographic Examinations and Mechanical Tests of Pressure Vessel Samples from the TMI-2 Lower Head, D. R. Diercks and G. E. Korth; 313 Margin-to-Failure Calculations for the TMI-2 Vessel, J. Rempe, L. Stickler, S. Chavez, G. Thinnes, R. Witt, and M. Corradini; U.S. NUCLEAR REGULATORY COMMISSION INFORMATION AND ANALYSES: 328 1993 Accident Sequence Precursor (ASP) Program Results, L. N. Vanden Heuvel, J. W. Cletcher, D. A. Copinger, J. W. Minarick, B. W. Dolan, and P. D. O’Reilley; RECENT DEVELOPMENTS: 339 Reports, Standards, and Safety Guides, D. S. Queener; 345 Proposed Rule Changes as of June 30, 1994; ANNOUNCEMENTS: 234 Thirty-First Annual Meeting of the National Council on Radiation Protection and Measurements; 356 1995 International Incineration Conference; 358 Fifth International Controls and Instrumentation Conference; 359 ANS International Topical Meeting on Safety of Operating Reactors; 359 Fifth International Conference on Nuclear Criticality Safety; 360 International Conference on Probabilistic Safety Assessment Methodology and Applications; 351 The Authors; 357 Reviewers of Nuclear Safety, Vol. 35.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

Aerosol-deep convection interaction based on joint cell-thermal tracking in Large Eddy Simulations during the TRACER campaign

In cumulus clouds, aerosol concentrations control cloud droplet concentrations, modifying cloud radiative properties, precipitation processes, and cloud electrification. However, mechanisms of aerosol-deep convection interactions are not well understood due to complex cloud dynamics and microphysics. We investigate the interaction of aerosols with isolated deep convection using Large Eddy Simulations of two cases during the TRacking Aerosol Convection interactions ExpeRiment (TRACER) near Houston, Texas, using a joint cell-thermal tracking algorithm. Cumulus thermals are droplet generators, since supersaturation and droplet nucleation coincide with thermal centers, where the strongest updrafts occur. Primary ice crystal formation does not take place inside thermals, but at layers where previous thermals detrained moisture. As subsequent thermals containing supercooled droplets penetrate these layers, hail and graupel form at or near these thermals. Higher aerosol concentrations result in higher droplet concentrations that suppress drizzle, delay warm rain processes, and transport more moisture aloft. This increases snow and ice amount, as well as graupel and hail, leading to more lightning. Polluted thermals initiate at slightly higher altitudes, and are slightly larger and faster, suggesting a weak invigoration. We also find more thermals per cell, but fewer isolated cells, since convection is more aggregated and intense, especially near the end of the 24 h simulation. Non-linear mesoscale feedback likely triggered by temperature and moisture responses to aerosol-thermal interactions causes the aggregation. Time-lagged aerosol-reinitialization experiments show that the mesoscale response is the predominant forcing for the invigoration. These changes happen within one day, on a smaller scale than previously suggested.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Impact of anion-exchange membrane degradation on long-term CO 2 electrolysis to ethylene

Electrochemical CO 2 reduction (eCO2R) to ethylene offers a unique opportunity to diversify domestic supply chains for chemical manufacturing. Large-scale deployment of eCO2R to ethylene reactors is currently limited by low energy efficiencies and poor durability. Herein, we demonstrate >100 h of continuous electrolysis at an industrially relevant current density of 200 mA cm −2 in a 25 cm 2 geometric area zero-gap reactor with a full-cell voltage <3.1 V and ethylene Faradaic efficiency >30%. Incorporating expanded polytetrafluoroethylene (PTFE)-supported electrodes into zero-gap reactors allows for durable electrode catalysts that are resistant to flooding, and this enables wider ranges of operating parameters not typically accessible in CO 2 electrolysis. Finally, we identify membrane degradation, evidenced by a loss of membrane ion-exchange capacity, as the leading cause of performance loss over 144 h of electrolysis.

Energy - Conversion↗
DOE OSTI2026

High-resolution modeling of indoor radon exposure with uncertainty quantification in Utah

Indoor radon accounts for 37% of population-level exposure to ionizing radiation in the United States. However, radon metrics are typically reported at coarse spatial scales, potentially obscuring meaningful local variation. We developed a high-resolution modeling framework to estimate indoor radon concentrations across Utah while explicitly quantifying predictive uncertainty. A total of 19,497 residential radon measurements collected between 2006 and 2017 were combined with environmental and housing characteristics and analyzed using a geospatial neural network that accommodates spatial dependence and nonlinear associations. Predictions were generated on a uniform hexagonal grid at 0.73 km2 resolution (H3 level 8). Out-of-sample predictions aggregated to the H3 level 8 grid showed good agreement with observed concentrations (Pearson r=0.64), while household-level predictions exhibited more moderate agreement (r=0.45). The model produced well-calibrated uncertainty estimates, with 24.1% of held-out observations exceeding the predicted 75th-percentile threshold. Maps of predicted radon concentrations and the probability of exceeding the U.S. EPA action level of 148 Bq/m3 (4 pCi/L) revealed substantial fine-scale spatial heterogeneity that was not apparent in conventional coarse-resolution summaries, with greater local variability observed in densely monitored urban counties than in sparsely sampled regions. High-resolution radon models that explicitly quantify uncertainty provide a useful framework for characterizing the spatial distribution of indoor radon and identifying areas of elevated exceedance risk. These findings highlight the value of fine-scale monitoring data and uncertainty-aware modeling approaches for radon exposure assessment, environmental risk characterization, and radon-related health research.

Wu, Yunhan [ORNL] (ORCID:0000000178842994)↗
DOE OSTI2026

Aliovalent gallium dopants remove Ti 3+ defects and improve photocatalytic and photoelectrochemical water oxidation properties of LaTiO 2 N

LaTiO 2 N is a promising semiconductor for the water splitting reaction due to its 2.1 eV band gap and stability against corrosion. However, its solar energy conversion is limited by Ti 3+ recombination defects introduced during ammonolysis. Here we show for the first time that Ti 3+ defects in LaTiO 2 N can be suppressed with incorporation of 2, 5, and 10% aliovalent gallium (Ga 3+ ) dopants during synthesis via the layered La 2 Ti 2 O 7 intermediate. Electron paramagnetic resonance (EPR) spectroscopy on the solid powders confirms a reduction in the Ti 3+ donor density from 2.97 × 10 17 cm −3 for the non-doped material to ∼6.24 × 10 16 cm −3 for 5% Ga-doped LaTiO 2 N. The remaining Ti 3+ defects are concentrated near the LaTiO 2 N surface, according to X-ray photoelectron spectroscopy. The defect reduction shifts the optical absorption edge from 2.02 to 2.09 eV and eliminates a broad absorption band at 1050 nm from the optical absorption spectra. It also removes a 1.0–1.7 eV sub-band gap photovoltage signal from surface photovoltage spectra. This suggests that empty Ti 3+ d-orbitals are located 1.0–1.7 eV above the LaTiO 2 N valence band edge. Removing these recombination states with increasing Ga 3+ content enhances the photoconversion efficiency of LaTiO 2 N during water oxidation. The optimized 2 wt% CoO x -loaded 5% Ga-doped LaTi O2 N material has a 16% AQE (400 nm) for O 2 production from aqueous silver nitrate solution and a ∼2.1 mA cm −2 water oxidation photocurrent at 1.23 V under 100 mW cm −2 Xe arc lamp illumination. The water oxidation photocurrent is stable during a 50 min test, and the Faraday efficiency for O 2 generation is 97%, confirming short-term corrosion stability of LaTiO 2 N. Altogether, these results provide a better understanding of the distribution, concentration, and impact of Ti 3+ defects on the optical, photovoltage, and photoelectrochemical properties of LaTiO 2 N. In combination with other defect control strategies, aliovalent Ga 3+ doping can help bring the solar energy conversion efficiency of LaTiO 2 N closer to the theoretical limit.

Wang, Li [University of California, Davis, CA (Uni↗
DOE OSTI2026

Microstructure prediction for Ti-22Al-25Nb in laser powder bed fusion

This work presents a physics-informed framework for predicting solidification morphology and defect susceptibility in additively manufactured Ti–22Al–25Nb across a broad processing space. The framework integrates solidification microstructure selection (SMS) analysis with a single-track defect-based printability map to establish a unified methodology linking processing parameters to both interfacial morphology and manufacturability. Thermal gradients G and solidification rates R are first computed using the Thermo-Calc Additive Manufacturing (TC-AM) module, a finite-interface-dissipation (FID) phase-field (PF) model coupled with CALPHAD method is then employed to systematically distinguish planar and dendritic regimes as functions of $G$ and $R$. By superimposing the printability map onto the morphology projections, a comprehensive process–structure framework is obtained. Across most processing conditions, the predicted microstructure is predominantly dendritic, while planar growth emerges only under selected laser power $P$ and scan speed $v$ combinations. In addition to morphology classification, the framework quantifies the dendritic area fraction and introduces a width-based morphology descriptor to characterize the spatial extent of planar/dendritic regions within the melt pool. It provides mechanistic insight into the interplay between solidification physics and defect formation, offering practical guidance for parameter selection and microstructural control in Ti–22Al–25Nb additive manufacturing (AM).

36 MATERIALS SCIENCE↗