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979 records · Page 48

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

H 2 O and CO 2 Sorption in Ion-Exchange Sorbents: Distinct Interactions in Amine Versus Quaternary Ammonium Materials

This article examines how water (H₂O) and carbon dioxide (CO₂) interact with two classes of ion-exchange sorbents — a primary amine sorbent and a quaternary ammonium (QA⁺) sorbent — using calorimetry, thermal gravimetric analysis, gas analysis, and molecular modeling. Here, the QA⁺ sorbent exhibits stronger binding to both H₂O and CO₂ but also shows thermal stability limitations. Mixed-gas experiments reveal that humidity strongly influences CO₂ uptake and that moisture-driven sorbent regeneration enables cyclic moisture swing CO₂ capture, with implications for low-energy CO₂ separation from dilute gas streams.

36 MATERIALS SCIENCE

Toward the Limits of Nuclear Existence: First Science with FRIB

The opportunity to explore the properties of short-lived atomic nuclei—or rare isotopes—in laboratories has enabled discoveries across the sciences related to the nature of the nuclear force and the limits of nuclear existence, the origin of the elements in the Universe, the cosmic matter–antimatter asymmetry, and the application of rare isotopes for society and the nation. The newest-generation Facility for Rare Isotope Beams (FRIB) on the campus of Michigan State University commenced operations in May 2022 as a user facility for the US Department of Energy, Office of Science, Office of Nuclear Physics. FRIB provides fast, stopped, and reaccelerated beams of rare isotopes for measurements, serving a 1,800-member-strong community of scientists from around the world. Here, this article reviews some of the first results from FRIB, showcasing the breadth of the science discoveries that have already occurred while the facility is ramping up to full capability.

FRIB

Fabrication and test of a 6-tesla-class high-temperature superconducting dipole magnet at 4.2 K

Superconducting magnets enable energy-frontier accelerators by generating strong magnetic fields to steer and focus the particles. Although high-temperature superconductors such as REBa 2 Cu 3 O x (, RE = rare earth) hold a strong potential for generating a higher magnetic field than Nb-Ti and Nb 3 Sn , the associated magnet and conductor technology for accelerator applications is still in its infancy. The U.S. Magnet Development Program is developing magnet technology in collaboration with industry. Here we report an experiment of making a dipole magnet called C3 using commercial high-temperature superconducting wires. The magnet, following a canted cos θ design, generated a dipole field of 5.99 T at 4.2 K in its clear aperture of 65 mm at 6.795 kA when a resistive voltage of 105 μ V appeared across one of the coils in the magnet. The stored energy was 53 kJ at the peak field. The magnet showed no degradation in the current-carrying capability at 4.2 K after the thermal cycle. We report on the detailed design, fabrication, and performance of the C3 magnet that can be of interest to potential users of this emerging technology. We also discuss issues and research needs to inform future magnet development. The experiment represented another step to addressing if the high-temperature superconducting accelerator magnet technology can increase the discovery capability of future particle accelerators.

Abraimov, Dmytro [National High Magnetic Field Lab

Model-based, in-situ, non-destructive qualification and certification of parts made by autonomous additive manufacturing

To address the significant productivity challenges associated with the qualification and certification (Q&C) tasks of additively manufactured (AM) parts, which have traditionally relied on rigorous post‐build inspection and testing, we propose an integrated framework that combines model‐based qualification and certification (MBQ&C) with autonomous additive manufacturing (AAM). MBQ&C employs high‐fidelity predictive models, developed within the Integrated Computational Materials Engineering (ICME) paradigm, to simulate process–structure–property–performance relationships for assessing a part’s fitness for use. Since predictive models are commonly machine learning (ML)-based or reduced-order surrogates of validated physics models, they run efficiently, enabling timely inference. In parallel, the self-driving AAM utilises ML-based adaptive, closed‐loop control strategies to avoid, mitigate, or repair defects and anomalies during fabrication, thereby increasing the likelihood of producing acceptable parts. A key feature of the combined AAM-MBQ&C framework is that predictive models explicitly incorporate defects or anomalies that persist after the build, using instance-specific data captured via in-situ sensing. This customisation enables a build‐specific assessment of fitness for use, rather than relying on nominal or generic parameters. Such individualised evaluation provides a robust basis for Q&C-related acceptance decisions relating to each build. Additionally, the rapid solution capabilities of ML or reduced-order models enable the determination of a part’s suitability for service shortly after build completion. As the framework matures, it has the potential to substantially reduce reliance on conventional point‐design approaches—such as time‐consuming post‐build computed tomography scanning and costly destructive testing. Thus, the AAM-MBQ&C framework represents a transformative, scalable strategy for quality assurance of AM components, as parts produced within a stable, validated, and certified envelope can be certified with reduced testing. Key benefits include: (1) significant gains in Q&C productivity through efficient, model-centric assessment; (2) performance-based classification of defects into critical and non-critical categories; (3) the ability to predict potential deviations in the performance of parts affected by real-time, adaptive process control interventions relative to those produced under a certified process, and (4) the enabling of virtual Q&C for service environments that are difficult, hazardous, or impractical to access or reproduce experimentally. Collectively, these capabilities strengthen the business case for AM, particularly for high‐consequence and mission‐critical applications. Finally, although this work focuses on powder-based AM, the proposed techniques could be extended to AM processes employing alternative feedstock forms.

Gunasegaram, Dayalan

Synthesis of Ultra‐Incompressible and Recoverable Carbon Nitrides Featuring CN 4 Tetrahedra

Abstract Carbon nitrides featuring three‐dimensional frameworks of CN 4 tetrahedra are one of the great aspirations of materials science, expected to have a hardness greater than or comparable to diamond. After more than three decades of efforts to synthesize them, no unambiguous evidence of their existence has been delivered. Here, the high‐pressure high‐temperature synthesis of three carbon–nitrogen compounds,tI14‐C 3 N 4 ,hP126‐C 3 N 4 , andtI24‐CN 2 , in laser‐heated diamond anvil cells, is reported. Their structures are solved and refined using synchrotron single‐crystal X‐ray diffraction. Physical properties investigations show that these strongly covalently bonded materials, ultra‐incompressible and superhard, also possess high energy density, piezoelectric, and photoluminescence properties. The novel carbon nitrides are unique among high‐pressure materials, as being produced above 100 GPa they are recoverable in air at ambient conditions.

Chemistry

Super-resolution imaging reveals resistance to mass transfer in functionalized stationary phases

Chemical separations are costly in terms of energy, time, and money. Separation methods are optimized with inefficient trial-and-error approaches that lack insight into the molecular dynamics that lead to the success or failure of a separation and, hence, ways to improve the process. We perform super-resolution imaging of fluorescent analytes in five different commercial liquid chromatography materials. Unexpectedly, we observe that chemical functionalization can block more than 50% of the material’s porous interior, rendering it inaccessible to small-molecule analytes. Only in situ imaging unveils the inaccessibility when compared to the industry-accepted ex situ characterization methods. Selectively removing some of the functionalization with solvent restores pore access without substantially altering the single-molecule kinetics that underlie the separation and agree with bulk chromatography measurements. Our molecular results determine that commercial “fully porous” stationary phases are over-functionalized and provide an alternative avenue to characterize and direct separation material design from the bottom-up.

Science & Technology - Other Topics

The SRG/eROSITA All-Sky Survey: Optical identification and properties of galaxy clusters and groups in the western galactic hemisphere

The first SRG/eROSITA All-Sky Survey (eRASS1) provides the largest intracluster medium-selected galaxy cluster and group catalog covering the western Galactic hemisphere. Compared to samples selected purely on X-ray extent, the sample purity can be enhanced by identifying cluster candidates using optical and near-infrared data from the DESI Legacy Imaging Surveys. Using the red-sequence-based cluster findereROMaPPer, we measured individual photometric properties (redshiftz λ , richnessλ, optical center, and BCG position) for 12000 eRASS1 clusters over a sky area of 13 116 deg 2 , augmented by 247 cases identified by matching the candidates with known clusters from the literature. The median redshift of the identified eRASS1 sample isz= 0.31, with 10% of the clusters atz> 0.72. The photometric redshifts have an accuracy ofδz/(1 +z) ≲ 0.005 for 0.05 specand velocity dispersionσ) were measured a posteriori for a subsample of 3210 and 1499 eRASS1 clusters, respectively, using an extensive compilation of spectroscopic redshifts of galaxies from the literature. We infer that the primary eRASS1 sample has a purity of 86% and optical completeness >95% forz> 0.05. For these and further quality assessments of the eRASS1 identified catalog, we applied our identification method to a collection of galaxy cluster catalogs in the literature, as well as blindly on the full Legacy Surveys covering 24069 deg 2 . Using a combination of these cluster samples, we investigated the velocity dispersion-richness relation, finding that it scales with richness as log(λ norm ) = 2.401 × log(σ) − 5.074 with an intrinsic scatter ofδ in = 0.10 ± 0.01 dex. The primary product of our work is the identified eRASS1 cluster catalog with high purity and a well-defined X-ray selection process, opening the path for precise cosmological analyses presented in companion papers.

Astronomy & Astrophysics

AT2025ulz and S250818k: Leveraging DESI Spectroscopy in the Hunt for a Kilonova Associated with a Subsolar-mass Gravitational-wave Candidate

On 2025 August 18, the LIGO–Virgo–KAGRA collaboration reported a subthreshold gravitational-wave candidate detection consistent with a subsolar-mass neutron star merger, denoted S250818k. An optical transient, AT2025ulz, was discovered within the localization region. AT2025ulz initially appeared to meet the expected behavior of kilonova emission, the telltale signature of a binary neutron star merger. The transient subsequently rebrightened after ∼5 days and was classified as a Type IIb supernova. In this work, we analyze the observations of its host galaxy obtained by the Dark Energy Spectroscopic Instrument (DESI). From the DESI spectrum, we obtain a secure redshift of z = 0.084840 ± 0.000006. If S250818k has an astrophysical origin, this places the transient within 2σ of the gravitational-wave distance and results in an integral overlap between the gravitational-wave alert and the transient location of log 10 $\mathcal{I} ≈ 3.9 - 4.2$. Our analysis of the host galaxy’s spectral energy distribution reveals a star-forming, dusty galaxy with stellar mass ∼10 10 M ⊙ , broadly consistent with the population of both short gamma-ray bursts and core-collapse supernova host galaxies. We also present our follow-up of DESI-selected candidate host galaxies using the Fraunhofer Telescope at the Wendelstein Observatory, and show the promise of DESI for associating or rejecting candidate electromagnetic counterparts to gravitational-wave alerts. These results emphasize the value of DESI’s extensive spectroscopic dataset in rapidly characterizing host galaxies, enabling spectroscopic host subtraction, and guiding targeted follow-up.

Hall, Xander J. [Carnegie Mellon University, Pitts

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,

Predicting microstructurally sensitive fatigue‐crack path in WE43 magnesium using high‐fidelity numerical modeling and three‐dimensional experimental characterization

Abstract Microstructurally small fatigue‐crack growth in polycrystalline materials is highly three‐dimensional due to sensitivity to local microstructural features (e.g., grains). One requirement for modeling microstructurally sensitive crack propagation is establishing the criteria that govern crack evolution, including crack deflection. Here, a high‐fidelity finite‐element modeling framework is used to assess the performance and validity of various crack‐growth criteria, including slip‐based metrics (e.g., fatigue‐indicator parameters), as potential criteria for predicting three‐dimensional crack paths in polycrystalline materials. The modeling framework represents cracks as geometrically explicit discontinuities and involves voxel‐based remeshing, mesh‐gradation control, and a crystal‐plasticity constitutive model. The predictions are compared to experimental measurements of WE43 magnesium samples subject to fatigue loading, for which three‐dimensional grain structures and fatigue‐crack surfaces were measured post‐mortem using near‐field high‐energy x‐ray diffraction microscopy and x‐ray computed tomography. Findings from this work are expected to improve the predictive capabilities of simulations involving microstructurally small fatigue‐crack growth in polycrystalline materials.

Engineering

Chlorine isotope separations using thermal diffusion

In a chloride molten salt fast reactor (Cl-MSFR), the fuel salt might be comprised of a specific eutectic composition of alkali and alkaline chlorides that solubilize major and minor actinide chlorides as the fertile component(s). Each of the chloride species contain the natural abundance ( 35 Cl ~76% and 37 Cl ~24%) of the two stable isotopes of chlorine 35 Cl and 37 Cl. There has been an ongoing controversy for the operation of the Cl-MSFRs concerning the potential of the 35 Cl(n,γ) 36 Cl, 35 Cl(n,p) 35 S, 35 Cl(n,α) 32 S reactions to produce 36 Cl, 32 S, and 32 P at relevant energies [Bulmer 1956]. The undesirable attributes of irradiated 35 Cl are enumerated further below.

07 ISOTOPE AND RADIATION SOURCES

Highly textured metal anodes for stable aqueous batteries: Fabrication and characterization

We report a purely mechanical “cold-compression flow” method for fabricating Zn, Sn, and In substrates with tunable crystallographic textures. Using textured Zn as a model system, we investigate Zn electrocrystallization and demonstrate correlated growth of crystalline films with correlation lengths from tens to hundreds of micrometers. At 5 milliamperes per square centimeter (mA/cm 2 ), capacities between 20 and 82 milliampere hours per square centimeter (mA·hour/cm 2 ) are achieved depending on substrate texture level. At higher currents (40 mA/cm 2 ), capacities reach up to 604 mA·hour/cm 2 . Rotating disk electrode studies show that dominantly (002) textured Zn substrates exhibit enhanced corrosion resistance and reduced interphase passivation. We introduce an effective Damköhler number (Da*) to concisely describe morphological evolution during electrocrystallization across substrates with different textures. High-texture (002) Zn substrates substantially enhance performance in high-capacity (~20 mA·hour/cm 2 ) symmetric Zn||Zn cells and full cells (Zn||δ-MnO 2 and Zn||I 2 ), enabling fast-charging and prolonged energy storage in coin and pouch rechargeable Zn battery formats.

Science & Technology - Other Topics

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Resonant scattering at the center of the galaxy cluster PKS 0745-191 with XRISM

We report evidence of the resonant scattering effect at the center of the galaxy cluster PKS 0745-191 with XRISM. We analyzed XRISM/Resolve commissioning-phase observations of the distant cluster PKS 0745-191 ($z = 0.103$) with a $54$ ks exposure. The gain drift was corrected using the onboard modulated X-ray source (MXS), and spectra were extracted from all the pixels that were well illuminated by MXS, the core region (four central pixels, $\sim$100 kpc), and the surrounding region. A single-temperature collisional ionization equilibrium (CIE) model fits the full field-of-view spectrum with $kT \approx 6$ keV and a turbulent velocity of ${\approx}120$ km s$^{-1}$. From the core ($r < 50$ kpc) spectrum, we detected a ${\approx}22\%$ suppression of the Fe xxv He$\alpha$ resonance (w) line relative to the CIE prediction. We performed a Monte Carlo simulation to calculate the resonant scattering (RS) effect using radial profiles from Chandra data. The RS-inferred turbulence agrees with that by Resolve line-broadening, demonstrating that RS provides an independent and consistent constraint on ICM turbulence. These results highlight XRISM/Resolve’s potential for turbulence studies in galaxy clusters.

Astronomy and AstroPhysics

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

IBPSA Project 2 BOPTEST: An update on the test cases available in the framework for testing advanced control strategies in buildings

Project 2 develops software infrastructure, test cases, and extensions for the Building Optimization Testing Framework (BOPTEST) to address the expanding needs of building and urban energy system controls through open international collaboration. This paper provides an overview of the new test cases available as of BOPTEST version 0.7.1. Each test case is developed using open-source Modelica libraries and Spawn of EnergyPlus, enabling the creation of high-fidelity building models that incorporate envelope dynamics, Heating Ventilation and Air Conditioning (HVAC) systems, and explicit control representations. Currently, eight test cases are available, with five additional cases under development. These test cases cover a wide range of climates, building types, and HVAC systems. This paper compiles and summarizes test case descriptions, cites original manuscripts that developed them for a more detailed description, and reports baseline control performance metrics. Furthermore, two example applications are presented: one illustrating different levels of control, from supervisory to low-level, and another demonstrating how Model Predictive Control (MPC) solutions must be adapted from continuous to integer to control some building actuators.

Zanetti, Ettore

Evidence of Free-Bound Transitions in Warm Dense Matter and Their Impact on Equation-of-State Measurements

Warm dense matter (WDM) is now routinely created and probed in laboratories around the world, providing unprecedented insights into conditions achieved in stellar atmospheres, planetary interiors, and inertial confinement fusion experiments. However, the interpretation of these experiments is often filtered through models with systematic errors that are difficult to quantify. Due to the simultaneous presence of quantum degeneracy and thermal excitation, transitions in which free electrons are de-excited into thermally unoccupied bound states transferring momentum and energy to a scattered x-ray photon become viable. Here we show that such free-bound transitions are a particular feature of WDM and vanish in the limits of cold and hot temperatures. The inclusion of these transitions into the analysis of recent X-ray Thomson Scattering experiments on WDM at the National Ignition Facility and the Linac Coherent Light Source is required to obtain a physically consistent temperature from the Chihara decomposition. This interpretation is corroborated by agreement with a recently developed model-free thermometry technique and presents an important step for precisely characterizing and understanding the complex WDM state of matter.

Boehme, M [HZDR Dresden]