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At least 217 records · Page 12

Titanium nitride prepared by the urea-glass synthesis gives an active electrocatalyst for the oxygen reduction reaction

Rock-salt-structured titanium nitride (TiN) has emerged as a leading earth-abundant electrocatalyst for the oxygen reduction reaction (ORR). We compare TiN prepared in three ways starting from urea: the urea–glass method, by a direct reaction between urea and titanium(IV) chloride, and through a discrete monomeric complex. In the urea-glass route, a new-found [Ti 4 (µ-O) 6 (OC(NH 2 ) 2 ) 12 ] 4+ oxo-bridged titanium–urea precursor can be synthesized in a single-pot reaction at room temperature starting from titanium(IV) chloride, urea, and ethanol with a urea-to-titanium ratio of 6. Subsequent annealing of the polymeric gel that results at 750 °C in an N 2 atmosphere yields phase-pure, TiN particles on the 100 µm size scale. TiN can be deposited as an ink with PiperlON®anion exchange dispersion onto a glassy carbon rotating disk electrode (RDE), and of the three synthesis methods, the urea-glass method gives the most active ORR catalyst. The onset potential for ORR activity is −131 mV vs. Hg/HgO, and Koutecký–Levich analysis of linear-sweep voltammetry recorded at varying rotation rates supports a two-electron reduction pathway to H 2 O 2 , with a rate constant of 0.0172 cm s −1 . The higher activity is ascribed to a more oxygen-rich surface—boh defect sites and active oxygen species—afforeded by the oxo-bridged precursor, corrorborated by X-ray photoelectron spectroscopy (XPS) analysis.

Xie, Wanrui [University of Michigan, Ann Arbor, MI↗

A Practical Solver for Scalar Data Topological Simplification

This paper presents a practical approach for the optimization of topological simplification, a central pre-processing step for the analysis and visualization of scalar data. Given an input scalar field f and a set of “signal” persistence pairs to maintain, our approaches produces an output field g that is close to f and which optimizes (i) the cancellation of “non-signal” pairs, while (ii) preserving the “signal” pairs. In contrast to pre-existing simplification algorithms, our approach is not restricted to persistence pairs involving extrema and can thus address a larger class of topological features, in particular saddle pairs in three-dimensional scalar data. Our approach leverages recent generic persistence optimization frameworks and extends them with tailored accelerations specific to the problem of topological simplification. Extensive experiments report substantial accelerations over these frameworks, thereby making topological simplification optimization practical for real-life datasets. Our approach enables a direct visualization and analysis of the topologically simplified data, e.g., via isosurfaces of simplified topology (fewer components and handles). We apply our approach to the extraction of prominent filament structures in three-dimensional data. Specifically, we show that our pre-simplification of the data leads to practical improvements over standard topological techniques for removing filament loops. Here, we also show how our approach can be used to repair genus defects in surface processing. Finally, we provide a C++ implementation for reproducibility purposes.

97 MATHEMATICS AND COMPUTING↗

Rational Selection of Transition-Metal Oxide Electrocatalysts from Structure Electronic Structure-Activity Relations: The Role of Defects, Strain, and Sub-Surface Layering

This BES research investigates the physicochemical properties of metal oxides and how they affect electrocatalytic functionalities. The goal is to develop a predictive framework for realizing top-performing electrocatalytic materials for energy-critical reactions. The hypothesis is that well-defined thin films allow detailed mapping of structural-activity relationships because flat surfaces are more straightforward to characterize. Furthermore, the well-defined nature of thin-film metal oxides allows precise tuning of structural and chemical variables for structure-activity-relationship mapping. The proposed research has two technical objectives. The first is to experimentally assess whether the binding energies of surface oxygen can serve as an activity descriptor for oxygen electrocatalysis on metal oxides and then how to control them by tuning the structure and chemical variables. The second is to find the rate-limiting process in oxygen electrocatalysis and other small-molecule reactions. Similar mechanistic insights have been developed on well-defined platinum surfaces but not yet on oxides. This research addresses this gap and uses electrochemistry and X-ray photoemission spectroscopy to study oxide surface chemistry. The obtained insights are collectively analyzed to reveal how the oxides’ structural and chemical variables affect kinetics and can be used to design more active electrocatalysts for energy-critical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structure property correlations in wet-spun textile PAN fibers for cost-effective carbon fibers applicable in H 2 storage tank manufacturing

The economic viability of high-strength carbon fibers is pivotal for their integration into Type IV compressed hydrogen storage tanks. Oak Ridge National Laboratory is advancing this objective by developing cost-effective, textile-grade polyacrylonitrile (PAN) precursor fibers through an optimized wet spinning-process to garner more microstructural control over the precursor fibers. Here, this study examines the microstructural characteristics of PAN fibers, particularly the crystalline orientation factor, and their impact on mechanical properties in both precursor and thermally converted carbon fibers (CFs). Three wet-spun PAN fibers, all having diameters of 12-13 µm but varying orientation factors were assessed. Comprehensive characterization using X-ray scattering and microscopy revealed that fibers with higher orientation factors exhibited enhanced crystallinity and optimized crystallite sizes. Mechanical testing demonstrated that the PAN fiber with the highest orientation factor achieved the greatest tensile strength (98 ksi) and modulus (1.60 Msi). Additionally optical and scanning electron microscopy confirmed smooth and defect-free surfaces across all samples. These findings indicate that manipulating spinning parameters to maximize orientation factor is more impactful in achieving high strength and modulus over factors attributed to crystallinity and crystallite sizes. Here, highest performing CFs, thermally processed in lab from textile-grade precursor averaged 558 ksi, a 10% increase over previous results.

36 MATERIALS SCIENCE↗

Further development of chemical vapor deposition process for production of large diameter carbon-base monofilaments

The development of large diameter carbon-base monofilament in the 50 micron to 250 micron diameter range using the chemical vapor deposition process is described. The object of this program was to determine the critical process variables which control monofilament strength, monofilament modulus, and monofilament diameter. It was confirmed that wide scatter in the carbon substrate strength is primarily responsible for the scatter in the monofilament strength. It was also shown through etching experiments that defective substrate surface conditions which can induce low strength modular growth in the monofilament layers are best controlled by processing improvements during the synthesis of the substrate. Modulus was found to be linearily proportional to monofilament boron content. Filament modulus was increased to above 27.8MN/sq cm but only by a considerable increase in monofilament boron content to 60 wt. % or more. Monofilament diameter depended upon dwell time in the synthesis apparatus. A monofilament was prepared using these findings which had the combined properties of a mean U.T.S. of 398,000 N/sq cm, a modulus of 18.9 MN/sq cm (24,000,000 psi), and a diameter of 145 microns. Highest measured strength for this fiber was 451,000 N/sq cm (645,000 psi).

Hough, R. L.↗

Two-dimensional modelling of compressive failure in delaminated laminates

An analytical model is developed to assess the compressive strength criticality of near-surface interlaminar defects in laminated composites. The delaminated region is elliptic in shape, separating a thick isotropic plate from a thin orthotropic layer whose material axes coincide with the ellipse axes. The growth conditions and growth behavior of this defect are studied by breaking the overall problem into an elastic stability problem and a fracture problem. Post-buckling solution for the elliptic section is obtained using the Rayleigh-Ritz method while an energy balance criterion based on a self-similar disbond growth governs the fracture. The parameters controlling the growth or arrest of the delamination damage are identified as the fracture energy, disbond depth and elastic properties of the materials from both sides of the delaminating interface. By varying the degree of material anisotropy relative to the loading axis a range in growth behavior was found including stable or unstable crack growth parallel to or normal to the loading axis.

Chai, H.↗

Minority-carrier lifetime analysis of silicon epitaxy and bulk crystals with nonuniformly distributed defects

Existing analyses of the pulsed response of an MOS capacitor for minority-carrier lifetime determination result in a lifetime value averaged over most of the depletion region width. In this report, an analysis of MOS C-t data is presented that enables minority-carrier generation lifetime to be plotted as a function of depletion region depth. The technique is shown to be useful for samples with bulk or buried interfacial layer defects that have defect-free surfaces. Data are presented for intrinsically gettered bulk crystals and extrinsically gettered Si(2-pct Ge) epitaxial layers with misfit dislocations. In addition, for samples that do have uniform lifetimes, the measurement time required for determining carrier lifetime has been reduced by more than an order of magnitude.

Radzimski, Zbignew↗

Aeroelastic Deflection of NURBS Geometry

The purpose of this paper is to present an algorithm for using NonUniform Rational B-Spline (NURBS) representation in an aeroelastic loop. The algorithm is based on creating a least-squares NURBS surface representing the aeroelastic defection. The resulting NURBS surfaces are used to update either the original Computer- Aided Design (CAD) model, Computational Structural Mechanics (CSM) grid or the Computational Fluid Dynamics (CFD) grid. Results are presented for a generic High-Speed Civil Transport (HSCT).

Samareh, Jamshid A.↗

Fast Turn-Off Times Observed in Experimental 4H SiC Thyristors

Room temperature measurements of the turn-off time (t(sub q)) are reported for several packaged, npnp developmental power thyristors based on 4H-type SiC and rated 400 V, 2 A. Turn-off is effected by a 50 V pulse of applied reverse voltage, from a state of a steady 1 A forward current. Plots of t(sub q) against the ramp rate (dV(sub AK)/dt) of reapplied forward voltage are presented for preset values of limiting anode-to-cathode voltage (V(sub AK,max)). The lowest t(sub q) measured was about 180 ns. A rapid rise of these t(sub q) curves was observed for values of V(sub AK,max) that are only about a fifth of the rated voltage, whereas comparative t(sub q) plots for a commercial, fast turn-off, Si-based thyristor at a proportionately reduced V(sub AK,max) showed no such behavior. Hence these SiC thyristors may have problems arising from material defects or surface passivation. The influence the R-C-D gate bypass circuit that was used is briefly discussed.

Niedra, Janis M.↗

Wafer bonded epitaxial templates for silicon heterostructures

A heterostructure device layer is epitaxially grown on a virtual substrate, such as an InP/InGaAs/InP double heterostructure. A device substrate and a handle substrate form the virtual substrate. The device substrate is bonded to the handle substrate and is composed of a material suitable for fabrication of optoelectronic devices. The handle substrate is composed of a material suitable for providing mechanical support. The mechanical strength of the device and handle substrates is improved and the device substrate is thinned to leave a single-crystal film on the virtual substrate such as by exfoliation of a device film from the device substrate. An upper portion of the device film exfoliated from the device substrate is removed to provide a smoother and less defect prone surface for an optoelectronic device. A heterostructure is epitaxially grown on the smoothed surface in which an optoelectronic device may be fabricated.

Atwater, Harry A., Jr.↗

Lamb wave defect detection and evaluation using a fully non-contact laser system

Traditional Lamb wave structural health monitoring (SHM)/nondestructive evaluation (NDE) system employs contact type transducers such as PZT, ultrasonic transducers, and optical fibers. In application, transducer attachment and maintenance can be time and labor consuming. In addition, the use of couplant and adhesives can introduce additional materials on structures, and the interface coupling is often not well understood. To overcome these limitations, we proposed a fully non-contact NDE system by employing pulsed laser (PL) for Lamb wave actuation and scanning laser Doppler vibrometer (SLDV) for Lamb wave sensing. The proposed system is implemented on aluminum plates. The PL Lamb wave excitation is calibrated, and the optimal parameters are obtained. Lamb wave modes are then characterized through 1D wavefield analysis. With the calibrated and characterized system, defect detection and evaluation are achieved on aluminum plates with simulated defects (surfaced-bonded quartz rod, and machine milled crack) through 1D and 2D inspection in both time-space and frequency-wavenumber domains.

Ma, Zhaoyun↗

Diamond Smoothing Tools

Diamond smoothing tools have been proposed for use in conjunction with diamond cutting tools that are used in many finish-machining operations. Diamond machining (including finishing) is often used, for example, in fabrication of precise metal mirrors. A diamond smoothing tool according to the proposal would have a smooth spherical surface. For a given finish machining operation, the smoothing tool would be mounted next to the cutting tool. The smoothing tool would slide on the machined surface left behind by the cutting tool, plastically deforming the surface material and thereby reducing the roughness of the surface, closing microcracks and otherwise generally reducing or eliminating microscopic surface and subsurface defects, and increasing the microhardness of the surface layer. It has been estimated that if smoothing tools of this type were used in conjunction with cutting tools on sufficiently precise lathes, it would be possible to reduce the roughness of machined surfaces to as little as 3 nm. A tool according to the proposal would consist of a smoothing insert in a metal holder. The smoothing insert would be made from a diamond/metal functionally graded composite rod preform, which, in turn, would be made by sintering together a bulk single-crystal or polycrystalline diamond, a diamond powder, and a metallic alloy at high pressure. To form the spherical smoothing tip, the diamond end of the preform would be subjected to flat grinding, conical grinding, spherical grinding using diamond wheels, and finally spherical polishing and/or buffing using diamond powders. If the diamond were a single crystal, then it would be crystallographically oriented, relative to the machining motion, to minimize its wear and maximize its hardness. Spherically polished diamonds could also be useful for purposes other than smoothing in finish machining: They would likely also be suitable for use as heat-resistant, wear-resistant, unlubricated sliding-fit bearing inserts.

Voronov, Oleg↗

Controlling Oxidation of Nb in Oxygen Abundant Environments

Modern particle accelerators depend on Superconducting Radio Frequency (SRF) cavities made from high-purity niobium (Nb) to achieve optimal performance, including high quality factors and strong accelerating gradients. However, when exposed to air, niobium naturally forms a complex oxide layer that can introduce surface imperfections and carbon contamination. This work examines an alternative oxidation strategy under oxygen-rich conditions to better regulate the oxide formation process. The ultimate objective is to improve surface uniformity and cleanliness, thereby reducing defect density and enhancing performance. We used Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS) to analyze surface changes. We used standard metrics, like Arithmetic Average Roughness (Ra) and Root Mean Square (Rq). Three oxidation methods were applied: short, extended, and a repeated HF and H₂O₂ oxidation process. Preliminary results show promising reductions in carbon contamination and surface defects.

Romero, Juan [Fermilab]↗

Device Rotates Bearing Balls For Inspection

Entire surface of ball inspected automatically and quickly. Device holds and rotates bearing ball for inspection by optical or mechanical surface-quality probe, eddy-current probe for detection of surface or subsurface defects, or circumference-measuring tool. Ensures entire surface of ball moves past inspection head quickly. New device saves time and increases reliability of inspections of spherical surfaces. Simple to operate and provides quick and easy access for loading and unloading of balls during inspection.

Burley, R. K.↗

Electrochemical characterization of p(+)n and n(+)p diffused InP structures

The relatively well documented and widely used electrolytes for characterization and processing of Si and GaAs-related materials and structures by electrochemical methods are of little or no use with InP because the electrolytes presently used either dissolve the surface preferentially at the defect areas or form residual oxides and introduce a large density of surface states. Using an electrolyte which was newly developed for anodic dissolution of InP, and was named the 'FAP' electrolyte, accurate characterization of InP related structures including nature and density of surface states, defect density, and net majority carrier concentration, all as functions of depth was performed. A step-by-step optimization of n(+)p and p(+)n InP structures made by thermal diffusion was done using the electrochemical techniques, and resulted in high performance homojunction InP structures.

Wilt, David M.↗

Selective formation of porous silicon

A pattern of porous silicon is produced in the surface of a silicon substrate by forming a pattern of crystal defects in said surface, preferably by applying an ion milling beam through openings in a photoresist layer to the surface, and then exposing said surface to a stain etchant, such as HF:HNO3:H20. The defected crystal will preferentially etch to form a pattern of porous silicon. When the amorphous content of the porous silicon exceeds 70 percent, the porous silicon pattern emits visible light at room temperature.

Fathauer, Jones↗

Selective formation of porous silicon

A pattern of porous silicon is produced in the surface of a silicon substrate by forming a pattern of crystal defects in said surface, preferably by applying an ion milling beam through openings in a photoresist layer to the surface, and then exposing said surface to a stain etchant, such as HF:HNO3:H2O. The defected crystal will preferentially etch to form a pattern of porous silicon. When the amorphous content of the porous silicon exceeds 70 percent, the porous silicon pattern emits visible light at room temperature.

Fathauer, Robert W.↗

Undercutting of defects in thin film protective coatings on polymer surfaces exposed to atomic oxygen

Protection for polymeric surfaces is needed to make them durable in the low earth orbital environment. Thin film coatings of oxides such as SiO2 are viable candidates to provide this protection, but concern has been voiced over the ability of these coatings to protect when defects are present in the coating due to surface anomalies. When a defected coating protecting a polymer substrate is exposed to atomic oxygen, the defect provides a pathway to the underlying polymer allowing oxidation and subsequent undercutting to occur. Defect undercutting was studied for sputter deposited coatings of SiO2 on polyimide Kapton. Preliminary results indicate that undercutting may be limited as long as the coating remains intact with the substrate. Therefore, coatings may not need to be defect free to give protection to the underlying surface.

Rutledge, Sharon K.↗