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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2

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↗

Yield and Survival of 19 Cultivars of Willow (Salix spp.) Biomass Crops over Eight Rotations

This study reveals patterns of yield and survival of short-rotation coppice (SRC) willow cultivars over eight rotations (1993–2019). Cultivars fell into four broad categories: commercial, released, stable, and decline. SV1, the singular cultivar that advanced to commercial deployments, had first-rotation yields of 8.9 Mg ha−1 a−1, peaking at 15.2 Mg ha−1 a−1 by the fourth. Mean yields from rotations 2–8 were still 36% above first-rotation yields, confirming the commercial potential for this cultivar over 26 years. The released group (four cultivars) had stable yields over six rotations (approximately 3 to 7 Mg ha−1 a−1), rising to match commercial yields (10 Mg ha−1 a−1) between the sixth and eighth rotation. Most of the cultivars were in the stable group that had relatively consistent yields over time. First-rotation yields in this group were approximately 5 Mg ha−1 a−1, and average yield increased by 23% for rotations 2–8. The two cultivars in the decline group were impacted by disease and browsing that lowered survival and growth. These findings are crucial for understanding willow systems’ potential over their full lifespan as a bioenergy crop, which is a crucial input into yield, economic, and environmental models.

Santucci, Shane↗

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

Phase selecting nearly degenerate crystalline polymorphs during epitaxial growth can be challenging yet critical to targeting physical properties for specific applications. Here, we establish how phase selectivity of altermagnetic and noncentrosymmetric polymorphs of MnTe can be programmed by subtle changes to the surface of lattice-matched InP substrates in molecular beam epitaxy growth. Bulk altermagnetic MnTe is thermodynamically stable in the hexagonal NiAs-structure and is synthesized here on the polar (111)A surface (In-terminated) of InP, while the noncentrosymmetric, cubic ZnS-structure with wide band gap (>3 eV), which epitaxially matches III–V materials, is stabilized on the (111)B surface (P-terminated). Electron microscopy, X-ray photoemission spectroscopy, and reflection high-energy electron diffraction indicate that phase selection is triggered at the interface and proceeds along the growing surface. First-principles calculations suggest that interfacial termination and strain have a significant effect on the interfacial energy; stabilizing the NiAs polymorph on the In-terminated surface and the ZnS structure on the P-terminated surface. Here, selectively grown, high-quality, phase pure films of both MnTe polymorphs will enable our understanding of the novel properties of these materials, thereby facilitating their use in new applications ranging from spintronics to microelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Programmable Phase Selection between Altermagnetic and Noncentrosymmetric Polymorphs of MnTe on InP via Molecular Beam Epitaxy

This dataset contains DFT input and output files supporting the theoretical modeling in the associated publication (ACS Appl. Mater. Interfaces 2026, 18, 15654-15664). The calculations model the interfacial energetics of two MnTe polymorphs — NiAs-MnTe (hexagonal, alpha phase) and ZnS-MnTe (cubic, gamma phase) — on InP(111) substrates with two surface terminations: In-terminated InP(111)A and P-terminated InP(111)B. This gives four interface configurations: NiAs on In-terminated (experimentally observed), NiAs on P-terminated (computed for comparison), ZnS on In-terminated (computed for comparison), and ZnS on P-terminated (experimentally observed). The dataset is organized into four calculation types, each covering all four polymorph/termination combinations: (i) Slabs: Pristine MnTe/InP heterostructure slabs used to compute total energies and interface energy densities (Eint) for all four configurations, as reported in Fig. 6 of the main text. (ii) Disorder: Same slab geometries with a P_Te + Te_P antisite defect pair introduced near the interface, used to assess chemical intermixing effects on interface stability (Fig. S8, SI). (iii) Strain: Pristine slab calculations with in-plane lattice parameters strained by -1% and +1% relative to the InP lattice constant, used to evaluate strain-dependent interface energetics (Fig. S9, SI). (iv) Charge_Density: Single-point calculations on the full heterostructure, the isolated InP slab, and the isolated MnTe slab at fixed geometry, used to compute differential charge density plots showing interfacial charge accumulation and depletion as a function of surface termination (Fig. S10, SI). Each calculation folder contains INCAR, KPOINTS, POSCAR, CONTCAR, OUTCAR, and POTCAR_info.txt (PAW potential information, excluding the full POTCAR due to VASP licensing restrictions). The calculations were performed using VASP 6.4.3 with PBE exchange-correlation, PAW potentials, a Hubbard correction of Ueff = 5 eV on Mn d-states, and A-type AFM spin initialization.

36 MATERIALS SCIENCE↗

Thermal Gradient Effects on Redox Evolution and Volatility-Driven Fractionation in Ternary U/Ce/Cs Condensates

Understanding how thermal history influences redox evolution and chemical fractionation is essential for characterizing high-temperature condensation in complex materials, including nuclear debris. Here, we tested the hypothesis that distinct thermal regimes in a plasma flow reactor influence redox pathways and elemental partitioning in ternary U/Ce/Cs systems. A configurable plasma flow reactor was modified with an external tube furnace to impose two distinct thermal gradients: continuous ambient cooling and a furnace-assisted thermal hold-up near 1400 K followed by rapid cooling. Transmission electron microscopy characterized phase identity, morphology, and nanoscale element distributions, while inductively coupled plasma-mass spectrometry quantified bulk elemental ratios. Across both thermal regimes, uranium and cerium condensed as UO 2 and CeO 2 as dominant refractory oxide products. Uranium partially oxidized to α-UO 3 during extended ambient cooling, while furnace-assisted hold-up preserved UO 2 and produced partial reduction of cerium to Ce 2 O 3 . Cesium remained volatile upstream and condensed later in the reactor, forming Cs 2 O and Cs-uranate phases with the highest incorporation after thermal hold-up. Bulk ICP-MS measurements supported these observations. U/Ce ratios remained comparatively stable and Cs displayed delayed and apparent transient enrichment that matched the nanoscale measurements. This integrated approach provides a quantitative method for linking thermal gradients to redox evolution and volatility-driven fractionation. These results show how the plasma flow reactor can identify where equilibrium descriptions remain adequate and where kinetic effects from residence time and temperature history must be considered when interpreting condensation behavior in multicomponent systems.

and nuclear chemistry↗

Underwater unexploded ordnance discrimination based on intrinsic target polarizabilities – A case study

Seabed unexploded ordnance that resulted partly from the high failure rate among munitions from more than 80 years ago and from decades of military training and testing of weapons systems poses an increasing concern all around the world. Although existing magnetic systems can detect clusters of debris, they are not able to tell whether a munition is still intact requiring special removal (e.g. in situ detonation) or is harmless scrap metal. The marine environment poses unique challenges, and transferring knowledge and approaches from land to a marine environment has not been easy and straightforward. On land, the background soil conductivity is much lower than the conductivity of the unexploded ordnance and the electromagnetic response of a target is essentially the same as that in free space. For those frequencies required for target characterization in the marine environment, the seawater response must be accounted for and removed from the measurements. The system developed for this study uses fields from three orthogonal transmitters to illuminate the target and four three-component receivers to measure the signal arranged in a configuration that inherently cancels the system's response due to the enclosing seawater, the sea–bottom interface and the air–sea interface for shallow deployments. The system was tested as a cued system on land and underwater in San Francisco Bay – it was mounted on a simple platform on top of a support structure that extended 1 m below and allowed the diver to place metal objects to a specific location even in low-visibility conditions. The measurements were stable and repeatable. Furthermore, target responses estimated from marine measurements matched those from land acquisition, confirming that the seawater and air–sea interface responses were removed successfully. Thirty-six channels of normalized induction responses were used for the classification, which was done by estimating the target principal dipole polarizabilities. Our results demonstrated that the system can resolve the intrinsic polarizabilities of the target, with clear distinctions between those of symmetric intact unexploded ordnance and irregular scrap metal. The prototype system was able to classify an object based on its size, shape and metal content and correctly estimate its location and orientation.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Single-element balanced detector giving 65 dB CMRR at 30 MHz

We present a simple design for a single-element balanced detector (BD) that utilizes optical fibers in the sensing and reference channels with path length differences set to detect the differential signal at a desired frequency. With this approach, we easily achieve a common-mode rejection ratio of 65 dB, corresponding to the shot-noise limit of our setup. The CMRR demonstration is made in the MHz frequency range but could be extended to the kHz or GHz range. Using a single detector, the BD achieves stable CMRR over extended periods and does not require careful matching of detectors and amplification electronics. We demonstrate the single-element balanced detector design using the optical Kerr effect induced by a 30 MHz pulsed laser, showing a significant improvement over similar experiments using a commercial balanced detector.

Badilla-Nunez, Kelly [Georgia Institute of Technol↗

Amorphization of Pseudocapacitive T−Nb 2 O 5 Accelerates Lithium Diffusivity as Revealed Using Tunable Isomorphic Architectures

Abstract Intercalation pseudocapacitance can combine capacitor‐like power densities with battery‐like energy densities. Such surface‐limited behavior requires rapid diffusion where amorphization can increase solid‐state diffusivity. Here intercalation pseudocapacitive materials with tailored extents of amorphization in T‐Nb 2 O 5 are first reported. Amorphization was characterized with WAXS, XPS, XAFS, and EPR which suggested a peroxide‐rich (O 2 2− ) surface that was consistent with DFT predictions. A series of tunable isomorphic architectures enabled comparisons while independently varying transport parameters. Through process of elimination, solid‐state lithium diffusion was identified as the dominant diffusive‐constraint dictating the maximum voltage sweep rate for surface‐limited kinetics ( v SLT ), termed the Surface‐Limited Threshold (SLT). The v SLT increased with amorphization however stable cycling required crystalline T‐Nb 2 O 5 . A current‐response model using series‐impedances well‐matched these observations. This perspective revealed that amorphization of T‐Nb 2 O 5 enhanced solid‐state diffusion by 12.2 % and increased surface‐limitations by 17.0 % (stable samples). This approach enabled retaining 95 % lithiation capacity at ∼800 mV s −1 (1,600 C‐rate equivalent).

25 ENERGY STORAGE↗

Lean-Stratified Combustion System with Miller Cycle for Downsized Boosted Application - Part I

Automotive manufacturers relentlessly explore engine technology combinations to achieve reduced fuel consumption under continued regulatory, societal and economic pressures. For example, technologies enabling advanced combustion modes, increased expansion to effective compression ratio, and reduced parasitics continue to be developed and integrated within conventional and hybrid propulsion strategies across the industry. A high-efficiency gasoline engine capable for use in conventional or hybrid electric vehicle platforms is highly desirable. This paper is the first to two papers describing the development of a combustion system combining lean-stratified combustion with Miller cycle for downsized boosted applications. The work was completed under a multi-year US DOE project. The goal was to define a light-duty engine package capable of achieving a 35% fuel economy improvement at US Tier 3 emission standards over a naturally aspirated stoichiometric baseline vehicle. A multi-mode combustion system was developed enabling highly efficient lean-stratified operation at light-load and stoichiometric Miller-cycle operation at mid- to highloads. Some of the unique challenges in synergistically combining the two concepts are highlighted in this paper. Here, a central direct-injection four-valve layout was designed with high-tumble ports and a bowl-in-piston capable of stable operation under highly dilute (lean plus EGR) mixtures when properly matched to fuel spray characteristics, a multiple-injection strategy, and a high-energy ignition system. Other challenges specific to meeting exhaust emissions requirements with a high-efficiency engine are also explored in this study. In this Part 1 of the paper, the single-cylinder combustion system design, analysis, and testing is described. Multicylinder engine system design, analysis and development is described in Part 2 of the paper.

33 ADVANCED PROPULSION SYSTEMS↗

The atomic-level structure and stability of interfaces of Pt nanoparticles in alumina: An experimental and computational evaluation

The atomic-level structure of interfaces between Pt and a transition form of Al2O3 were studied using a combination of electron microscopy and first principles calculations. A model system of Pt nanoprecipitates in Al2O3 were formed in sapphire wafers via high-energy ion implantation of Pt followed by thermal annealing at 1000 °C in air. The Pt nanoparticles took the form of tetrahedra and truncated tetrahedra primarily bound by {111}Pt facets. The high prevalence of these facets motivated the development of density functional theory (DFT) based models of (111)Pt interfaces with six different chemical terminations of ( 2 ¯ 01 ) θ-alumina. The atomic-level structure of the Pt/Al2O3 interfaces was characterized with aberration-corrected scanning transmission electron microscopy (STEM) and the experimental images were compared to STEM image simulations of the DFT models. The model interface with Pt bonded to oxygen-terminated θ-Al2O3, with the Pt located on top of the O and with an underlying layer of octahedral Al, provided the best match to the experimental images. This interfacial termination is also the most stable for the thermal annealing conditions used based on thermodynamic calculations of the interfacial energy as a function of temperature and oxygen partial pressure. This experimentally verified model provides a basis for improving models of Pt/γ-alumina interfaces.

Clauser, A L↗

Shear strength of a refractory high entropy alloy MoNbTaVW under high pressure

Radial X-ray diffraction (R-XRD) was performed in situ using a Panoramic Diamond Anvil Cell on the refractory high entropy alloy MoNbTaVW. The lattice parameters were determined through a Le Bail fit using a body centered cubic (BCC) lattice of symmetry $Im$$\overline{3}$$m$ (international space group number 229). Upper and lower bounds to the shear strength were determined up to 80 GPa nonhydrostatically using copper as a pressure standard. The equation of state was derived at the magic angle ψ = 54.7° and yielded a bulk modulus of K 0 = 220.8 ± 1.65 GPa. The experimental lattice parameters and bulk modulus match closely with corresponding density functional theory (DFT) calculations. The BCC phase remains stable up to the highest pressure of 80 GPa studied and is shown to be elastically anisotropic. The shear strength was found to saturate around 70 GPa with a value of τ = 1.75 GPa, and the shear moduli are presented in different limits of iso-strain and iso-stress.

36 MATERIALS SCIENCE↗

Leveraging machine learning to enhance aerosol classification using Single-Particle Mass Spectrometry

Advancing automated classification of atmospheric aerosols from Single-Particle Mass Spectrometry (SPMS) data remains challenging due to overlapping ion signatures, compositional diversity, and limited labeled data. This study evaluates supervised and semi-supervised learning frameworks to enhance aerosol identification by jointly leveraging labeled and unlabeled spectra. Four models were compared: a supervised Support Vector Machine (SVM), a self-training SVM, a stacked autoencoder classifier, and a stacked autoencoder trained using a temporal-ensembling Mean Teacher approach. All models achieved high and stable accuracies (90.0 %–91.1 %), surpassing previous results on the same dataset (87 %) and matching the performance of state-of-the-art deep learning methods. Despite small global metric differences (≤ 1 %), semi-supervised variants yielded up to 5 %–10 % improvements for compositionally rare particle types – such as soot (0.77 % of spectra, F1-score: 0.93–0.97) and hazelnut pollen (0.98 % of spectra, F1-score: 0.97–1.00) – equating to roughly ∼ 187 additional correctly classified spectra. These gains are scientifically significant, as such rare particles exert disproportionate influence on radiative absorption and ice nucleation processes; their improved detection reduces modeled uncertainties in aerosol absorption optical depth and mixed-phase cloud ice nucleation rates. The models' residual misclassifications (≈ 9 %) largely arise from true spectral overlap among chemically adjacent species (e.g., Na- vs. K-feldspar, coated vs. uncoated feldspars), reflecting physical compositional continuity rather than algorithmic error. Collectively, these findings demonstrate that leveraging unlabeled data to learn robust spectral representations and refine classification enhances both fidelity and interpretability, bridging data-driven analysis with aerosol–climate process understanding.

54 ENVIRONMENTAL SCIENCES↗

Nucleation mechanism of multiple-order parameter ferroelectric domain wall motion in hafnia

Ferroelectric hafnia exhibits promising robust polarization and silicon compatibility for ferroelectric devices. Unfortunately, it suffers from difficult polarization switching. Methods to enable easier polarization switching are needed, and the underlying reason for this switching difficulty is not understood. Here, we investigated the 180° domain walls of hafnia and their motion through nucleation. We found that the domains of multiple-order parameter hafnia possess complicated three-dimensional dipole patterns and lead to domain walls of different symmetry. The most common domain wall type is a complex domain wall involving reversal of both polarization and tetragonality order parameters. This domain wall symmetry ensures a good matching of the dipoles perpendicular to the domain wall, which leads to low domain wall energy. However, this ensures a sharp, high-energy, charged domain wall on the edges of nuclei that results in difficult nucleation. Thus, this domain wall is too stable to move, which explains the switching difficulty of hafnia. By contrast, another simple domain wall, involving only polarization reversal, has a poor matching of dipoles perpendicular to the domain wall. This leads to higher domain wall energy and ensures a diffusive and low-energy charged domain wall that enables easier nucleation. This simple domain wall is thus not too stable and easier to move. Our theory advances domain wall nucleation theory from the field of conventional single-order parameter to multiple-order parameters. We propose controlling the populations of different domain wall types in hafnia as a way to enable fast polarization switching and lower coercive fields.

36 MATERIALS SCIENCE↗

Thermally driven phase transition of halide perovskites revealed by big data-powered in situ electron microscopy

Halide perovskites are promising light-absorbing materials for high-efficiency solar cells, while the crystalline phase of halide perovskites may influence the device’s efficiency and stability. In this work, we investigated the thermally driven phase transition of perovskite (CsPbIxBr3—x), which was confirmed by electron diffraction and high-resolution transmission electron microscopy results. CsPbIxBr3—x transitioned from δ phase to α phase when heated, and the γ phase was obtained when the sample was cooled down. The γ phase was stable as long as it was isolated from humidity and air. A template matching-based data analysis method enabled visualization of the thermally driven phase evolution of perovskite during heating. Here, we also proposed a possible atomic movement in the process of phase transition based on our in situ heating experimental data. The results presented here may improve our understanding of the thermally driven phase transition of perovskite as well as provide a protocol for big-data analysis of in situ experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Quick-connect scanning tunneling microscope head with nested piezoelectric coarse walkers

To meet changing research demands, new scanning tunneling microscope (STM) features must constantly evolve. We describe the design, development, and performance of a modular plug-in STM, which is compact and stable. The STM head is equipped with a quick-connect socket that is matched to a universal connector plug, enabling it to be transferred between systems. This head can be introduced into a vacuum system via a load-lock and transferred to various sites equipped with the connector plug, permitting multi-site STM operation. Its design allows for reliable operation in a variety of experimental conditions, including a broad temperature range, ultra-high vacuum, high magnetic fields, and closed-cycle pulse-tube cooling. The STM’s compact size is achieved by a novel nested piezoelectric coarse walker design, which allows for large orthogonal travel in the X, Y, and Z directions, ideal for studying both bulk and thin film samples ranging in size from mm to μm. Its stability and noise tolerance are demonstrated by achieving atomic resolution under ambient conditions on a laboratory desktop with no vibrational or acoustic isolation. The operation of the nested coarse walkers is demonstrated by successful navigation to a μm-sized 2D sample.

Instruments & Instrumentation↗

Filtering adaptive output feedback control for multivariable nonlinear systems with mismatched uncertainties and unmodeled dynamics

This article synthesizes a filtering adaptive output feedback controller for multivariable nonlinear systems with mismatched uncertainties and unmodeled dynamics. The multivariable nonlinear systems under consideration have both matched and mismatched uncertainties, which satisfy the semiglobal Lipschitz condition. The unmodeled dynamics are bounded-input bounded-output stable. By adopting an estimation/cancellation strategy, a piecewise constant adaptive law drives the estimation error to zero at every time instant, which yields the adaptive parameters; a disturbance rejection control law is designed to compensate the nonlinear uncertainties within the bandwidth of low-pass filters. The matched uncertainties are cancelled directly by adopting their opposite in the control signal, while a dynamic inversion of the system is required to eliminate the effect of the mismatched uncertainties on the output. A feedforward control law is designed to track a given command. Since the virtual reference system defines the best performance that can be achieved by the closed-loop system, the uniform performance bounds are derived for the states and control signals via comparison. Both numerical and practical examples are provided to illustrate the effectiveness of the proposed filtering adaptive output feedback control architecture, comparisons with the model reference adaptive control demonstrates the superiority of the proposed control method.

filtering adaptive control, mismatched uncertainit↗

A stable corridor for toroidal plasma compression

In this study, a toroidal plasma compressed by a collapsing flux conserver is analyzed to reveal stable scenarios of operation to high compression ratios. The resistive and ideal MHD stability is calculated in full toroidal geometry, using the asymptotic matching method in realistic conditions, and comparing with nonlinear simulations. The near edge current profile, controlled by toroidal field ramping during compression, is shown to be critical to stability due to coupling between poloidal components of the least stable mode. The extension of a length of shaft on axis is also found to be critical at high compression, as the resulting good curvature region in magnetic field stabilizes pressure driven modes that would otherwise be unstable. This work extends from previous studies, which initially showed the existence of a stable scenario, to include findings of more extensive stable zones, detailed effects of geometry, and nonlinear simulations of the instabilities. The nonlinear simulations of the compression are consistent with the linear analyses, confirming both the conservation and stability properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

2,3-Diphenylthieno[3,4-b]pyrazines as Hole-Transporting Materials for Stable, High-Performance Perovskite Solar Cells

High-performance and durable perovskite solar cells (PSCs) have advanced rapidly, enabled in part by the development of superior interfacial hole-transporting layers (HTLs). Here, in this study, a new series of 2,3-diphenylthieno[3,4-b]pyrazine (DPTP)-based small molecules containing bis- and tetrakis-triphenyl amino donors (1–3) was synthesized from simple, low-cost, and readily available starting materials. The matched energy levels, ideal surface topographies, high hole mobilities of 8.57 × 10 –4 cm 2 V –1 S –1 , and stable chemical structures of DPTP-4D (3) make it an effective hole-transporting material, delivering a PCE of 20.18% with high environmental, thermal, and light-soaking stability when compared to the reference HTL materials, doped Spiro-OMeTAD and PTAA in PSC n-i-p planar devices. Overall, these DPTP-based molecules are promising HTM candidates for the fabrication of stable PSCs.

14 SOLAR ENERGY↗