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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 649 records · Page 36
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A small-box approach to the local crystal structure of Y 3 NbO 7

The local crystal structure of Y 3 NbO 7 was probed using neutron total scattering. Five different structural models were fit to the experimental pair distribution function of this material up to 15 Å. Fits of defect fluorite (Fm$\overline{3}$m), pyrochlore (Fd$\overline{3}$m), and orthorhombic C weberite models (C222 1 ) were attempted based on prior structural investigations of Y 3 NbO 7 and related fluorite-based materials. Orthorhombic P weberite (P222 1 ) and monoclinic weberite models (P112 1 ) were derived via symmetry reduction of the orthorhombic C weberite structure. All models except monoclinic weberite failed to reproduce the experimental pair distribution function. Misfits were clearly visible for peaks arising from atom pairs within the first coordination shell (defect fluorite and pyrochlore) and beyond (orthorhombic C and P weberite). By contrast, monoclinic weberite (γ ≈ 91.8°) provided an excellent fit, with no major misfits observed. This unit cell features distorted YO 8 dodecahedra, YO 7 monocapped octahedra, and NbO 6 octahedra as building blocks. Comparison between the topologies of the cationic and anionic substructures in monoclinic weberite and its parent orthorhombic C structure revealed displacements of the metal atoms along the [100] direction and a less compact spatial distribution of oxygen atoms along the a axis. In conclusion, the monoclinic weberite model presented herein may serve as a starting point to revisit structural modeling of fluorite-based materials with challenging local structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Exploring Structure-Sensitive Relations for Small Species Adsorption Using Machine Learning

Accurate prediction of adsorption energies on heterogeneous catalyst surfaces is crucial to predicting reactivity and screening materials. Adsorption linear scaling relations have been developed extensively but often lack accuracy and apply to one adsorbate and a single binding site type at a time. These facts undermine their ability to predict structure sensitivity and optimal catalyst structure. Using machine learning on nearly 300 density functional theory calculations, we demonstrate that generalized coordination number scaling relations hold well for oxygen- and high-valency carbon-binding species but fail for others. Here we reveal that the valency and the electronic coupling of a species with the surface, along with the site type and its coordination environment, are critical for small species adsorption. The model simultaneously predicts the adsorption energy and preferred site and significantly outperforms linear scalings in accuracy. It can expose the structure sensitivity of chemical reactions and enable enhanced catalyst activity via engineering particle shape and facet defects. The generality of our methodology is validated by training the model with transition metal data and transferring it to predict adsorption energies on single-atom alloys.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Relevance of the Unfolded Protein Response to Spaceflight-Induced Transcriptional Reprogramming in Arabidopsis

Plants are primary producers of food and oxygen on Earth and will likewise be indispensable to the establishment of large-scale sustainable ecosystems and human survival in space. To contribute to the understanding of how plants respond to spaceflight stress, we examined the significance of the unfolded protein response (UPR), a conserved signaling cascade that responds to a number of unfavorable environmental stresses, in the model plant Arabidopsis thaliana. To do so, we performed a large-scale comparative transcriptome profiling in wild type and various UPR-defective mutants during the SpaceX-CRS12 mission to the International Space Station. We established that orbital culture substantially alters the expression of hundreds of stress-related genes compared with ground control conditions. Although expression of those genes varied in the UPR mutants on the ground, it was largely similar across the genotypes in the spaceflight condition. Furthermore, our results have yielded new information on how plants respond to growth in orbit and support the hypothesis that spaceflight induces the activation of signaling pathways that compensate for the loss of UPR regulators in the control of downstream transcriptional regulatory networks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

OxyR regulates the oxidative stress response in Zymomonas mobilis during oxic growth and anoxic biofuel fermentation

The bacterium Zymomonas mobilis is widely studied for its potential as an industrial biofuel producer. Anoxic fermentation by Z. mobilis in lignocellulosic hydrolysate can generate bioethanol from renewable plant biomass. In this study, we deleted a gene from the Z. mobilis genome encoding a homolog of OxyR, a transcription factor that activates an oxidative stress response in bacteria to reduce reactive oxygen species (ROS). Deletion of this transcription factor inhibited growth of Z. mobilis in oxic, but not anoxic, conditions in laboratory media. A ROS probe revealed that the oxyR response is required to reduce intracellular ROS during oxic growth. Importantly for biofuel production, the absence of oxyR inhibited growth and delayed ethanol production during anoxic hydrolysate fermentation. To determine the source of oxidative stress in hydrolysates, we grew ΔoxyR in a synthetic hydrolysate containing known inhibitors found in hydrolysates. There was no growth defect in ΔoxyR in the synthetic hydrolysate, indicating that known inhibitory compounds are not the source of anoxic oxidative stress. We determined that ammonia-fiber expansion switchgrass hydrolysate contains significant peroxide concentrations. Addition of catalase to hydrolysate improves growth of both ΔoxyR and wild-type Z. mobilis in hydrolysate. This study uncovers an important source of stress to Z. mobilis during biofuel fermentation.

OxyR↗
DOE OSTI2022

Scalable Al 2 O 3 –TiO 2 Conductive Oxide Interfaces as Defect Reservoirs for Resistive Switching Devices

Abstract Resistive switching devices herald a transformative technology for memory and computation, offering considerable advantages in performance and energy efficiency. Here, a simple and scalable material system of conductive oxide interfaces is employed, and their unique properties are leveraged for a new type of resistive switching device. An Al 2 O 3 –TiO 2 ‐based valence‐change resistive switching device, where the conductive oxide interface serves both as the bottom electrode and as a reservoir of defects for switching, is demonstrated. The amorphous–polycrystalline Al 2 O 3 –TiO 2 conductive interface is obtained following the technological path of simplifying the fabrication of the 2D electron gases (2DEGs), making them scalable for practical mass integration. Physical analysis of the device chemistry and microstructure with comprehensive electrical analysis of its switching behavior and performance is combined. The origin of the resistive switching is pinpointed to the conductive oxide interface, which serves both as the bottom electrode and as a reservoir of oxygen vacancies. The latter plays a key role in valence‐change resistive switching devices. The new device, based on scalable and complementary metal–oxide–semiconductor (CMOS)‐technology‐compatible fabrication processes, opens new design spaces toward increased tunability and simplification of the device selection challenge.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of oxide layer growth conditions on radiation detection performance of Ni/SiO 2 /epi-4H-SiC MOS capacitors

We report high resolution radiation detection has been demonstrated using Ni/SiO2/n-4H-SiC metal-oxidesemiconductor vertical capacitors fabricated using highly crystalline 4H-SiC epilayers. The oxide layers have been grown thermally using two different approaches: i) in-air, and ii) oxygen-ambience oxidation. The devices fabricated using the former method exhibited dark currents one order of magnitude higher than that in the latter. The observed difference has been attributed to the back-contact series resistance and capacitance. Regardless of the difference in the device parameters, detectors prepared using both of the methods exhibited very high energy resolutions of ≤ 0.5% for 5486 keV alpha particles emitted by an 241Am radioisotope. Capacitance mode deep level transient spectroscopic (DLTS) studies revealed similar type of electrically active defects along with Z1/2 and EH5 deep level defects in both the types of devices. The DLTS scans also revealed positive polarity peaks in these devices which indicate emission from minority carrier trap centers. The activation energy corresponding to the peak was found to be ~1.2 eV which has been assigned to HK3 defects responsible for hole trapping in 4H-SiC. The possibility of appearance of the positive peak due to non-negligible impedance of the back-contact has been ruled out based on the observation that the centroid of the observed peak did not change with detectors having different device parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electronic Excitation‐Driven β‐Ga 2 O 3 Metastability Transformation and Self‐Organization Mechanism: β→κ/γ/δ Phases

Here, irradiation-driven multiphase self-organization presents emergent opportunities for the customization of nanoscale engineering properties, dynamically tuning strain-field distributions and interfacial electronic structures. Responding to intense electronic excitation-induced energy deposition, the dominant phase transformations, with varying Gibbs free energy $Δ,G^o_f$ are confirmed as β → κ → γ → δ that are located in specific microregions for Gallium (III) oxide (Ga 2 O 3 ), as follows: (i) Surface-localized interstitial accumulation under compressive stress triggers β → δ via semi-coherent interface formation. (ii) Tensile stress within latent tracks drives vacancy-mediated oxygen layer truncation (4/12 periodicity along ⟨0001⟩), stabilizing coherent 4H (ABCB) κ and 3C (ABC) β (ABC) interfaces through strain-compensated octahedral distortion. (iii) Screw dislocation-mediated lattice relaxation induces β → γ via cation disordering (Ga 3+ occupancy at β-interstitial sites), forming metastable spinel γ with mixed occupancy across 16d/8a Wyckoff sites. Irradiation-driven β-Ga 2 O 3 →κ/γ/δ transitions, as mechanistically revealed via inelastic thermal spike (i-TS) calculations and molecular dynamics simulations, induce defect-mediated nonlinear photoresponse, critical for optoelectronic engineering.

Han, Xinqing [Shandong Univ., Jinan (China)]↗
DOE OSTI2024

Tuning Optical and Electrical Properties of Vanadium Oxide with Topochemical Reduction and Substitutional Tin

Vanadium oxides are widely tunable materials, with many thermodynamically stable phases suitable for applications spanning catalysis to neuromorphic computing. The stability of vanadium in a range of oxidation states enables mixed-valence polymorphs of kinetically accessible metastable materials. Low-temperature synthetic routes to, and the properties of, these metastable materials are poorly understood and may unlock new optoelectronic and magnetic functionalities for expanded applications. In this work, we demonstrate topochemical reduction of α-V 2 O 5 to produce metastable vanadium oxide phases with tunable oxygen vacancies (>6%) and simultaneous substitutional tin incorporation (>3.5%). The chemistry is carried out at low temperature (65 °C) with solution-phase SnCl 2 , where Sn 2+ is oxidized to Sn 4+ as V 5+ sites are reduced to V 4+ during oxygen vacancy formation. Despite high oxygen vacancy and tin concentrations, the transformations are topochemical in that the symmetry of the parent crystal remains intact, although the unit cell expands. Band structure calculations show that these vacancies contribute electrons to the lattice, whereas substitutional tin contributes holes, yielding a compensation doping effect and control over the electronic properties. The SnCl 2 redox chemistry is effective on both solution-processed V 2 O 5 nanoparticle inks and mesoporous films cast from untreated inks, enabling versatile routes toward functional films with tunable optical and electronic properties. The electrical conductance rises concomitantly with the SnCl 2 concentration and treatment time, indicating a net increase in density of free electrons in the host lattice. This work provides a valuable demonstration of kinetic tailoring of electronic properties of vanadium–oxygen systems through top-down chemical manipulation from known thermodynamic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Transient Studies of CO 2 Adsorption over CeO 2 Nanostructures with In Situ DRIFTS and Modulation Excitation

Experiments of in-situ DRIFTS combined with modulation excitation (ME) spectroscopy showed a rich surface chemistry associated with the adsorption of CO 2 on nanocubes and nanospheres of ceria. The nanocubes exposed faces with a (100) orientation, with the edges and corners displaying (110) and (111) orientations, respectively. Here, the nanospheres mainly contained ceria (111) and (110) planes. DFT calculations showed that CO 2 is a multidentate adsorbate on ceria that can undergo changes in its bonding configuration depending on the chemical environment. At 250 °C, a temperature typically used for the conversion of CO 2 into oxygenates, alkanes and olefins, CO 2 reacted with O centers or OH groups present on the nanocubes and nanospheres to yield bi- and tri-dentate carbonates, hydroxycarbonates, and formates. Both nanostructures were highly reactive and a dynamic equilibrium was established: carbonate species were rapidly generated upon the injection of CO 2 and they decomposed upon the removal of CO 2 from the gas phase. In the case of the ceria nanocubes, the adsorption/desorption processes were essentially reversible, opening the door to catalytic transformations. A larger concentration of defects in the ceria nanospheres led to strongly bound carbonates and formates that may be spectators, site blockers, or surface modifiers in catalytic processes. In the ME studies, additional intermediates were detected, and it was clear that the response of surface species to the presence/absence of CO 2 was highly dependent on the morphology of the ceria nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Characterization of Iridium Coated Rhenium Used in High-Temperature, Radiation-Cooled Rocket Thrusters

Materials used for radiation-cooled rocket thrusters must be capable of surviving under extreme conditions of high-temperatures and oxidizing environments. While combustion efficiency is optimized at high temperatures, many refractory metals are unsuitable for thruster applications due to rapid material loss from the formation of volatile oxides. This process occurs during thruster operation by reaction of the combustion products with the material surface. Aerojet Technical Systems has developed a thruster cone chamber constructed of Re coated with Ir on the inside surface where exposure to the rocket exhaust occurs. Re maintains its structural integrity at high temperature and the Ir coating is applied as an oxidation barrier. Ir also forms volatile oxide species (IrO2 and IrO3) but at a considerably slower rate than Re. In order to understand the performance limits of Ir-coated Re thrusters, we are investigating the interdiffusion and oxidation kinetics of Ir/Re. The formation of iridium and rhenium oxides has been monitored in situ by Raman spectroscopy during high temperature exposure to oxygen. For pure Ir, the growth of oxide films as thin as approximately 200 A could be easily detected and the formation of IrO2 was observed at temperatures as low as 600 C. Ir/Re diffusion test specimens were prepared by magnetron sputtering of Ir on Re substrates. Concentration profiles were determined by sputter Auger depth profiles of the heat treated specimens. Significant interdiffusion was observed at temperatures as low as 1000 C. Measurements of the activation energy suggest that below 1350 C, the dominant diffusion path is along defects, most likely grain boundaries, rather than bulk diffusion through the grains. The phases that form during interdiffusion have been examined by x ray diffraction. Analysis of heated test specimens indicates that the Ir-Re reaction produces a solid solution phase of Ir dissolved in the HCP structure of Re.

Stulen, R. H.↗
DOE OSTI2020

Surface Reactivity of Ag-Modified Ceria to Hydrogen: A Combined Experimental and Theoretical Investigation

We investigate the mechanism of H 2 activation on Ag-modified cerium oxide surfaces, of interest for different catalytic applications. The study is performed on thin epitaxial cerium oxide films, investigated by X-ray photoemission spectroscopy to assess the changes of both the Ag oxidation state and the concentration of Ce 3+ ions, O vacancies, and hydroxyl groups on the surface during thermal reduction cycles in vacuum and under hydrogen exposure. The results are interpreted using density functional theory calculations to model pristine and Ag-modified ceria surfaces. Although the reactivity of ceria toward H 2 oxidation improves when a fraction of Ce cations is substituted with Ag, the concentration of reduced Ce 3+ ions in Ag-modified ceria is found to be lower than in pure ceria under the same conditions. This behavior is observed even though the number of surface oxygen vacancies caused by the thermal treatment under hydrogen exposure is larger for the Ag-modified surface. These results are explained in terms of a change of the oxidation state of the surface Ag, which is able to acquire some of the extra surface electrons created by the oxygen vacancies and the adsorbed hydrogen atoms. Our findings provide new insights into the reactivity of Ag-modified ceria, which has been proposed as a promising alternative to platinum electrodes in electrochemical devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1991

Oxygen tracer diffusion in single-crystal alumina

Oxygen tracer diffusion coefficients are determined in single-crystal alumina samples with differing dopant levels using the gas-exchange technique. The diffusion direction is parallel to the c-axis and the ambient PO2 is 1 atm (100,000 Pa) for all experiments except a single run with a low PO2, approximately 10 to the -15th atm (10 to the -10th Pa) produced by a CO/CO2 mixture. The diffusion is insensitive to both impurities and ambient PO2. The insensitivities are discussed in terms of point-defect clustering. Prior tracer studies are compared and discussed.

Cawley, James D.↗
NASA NTRS2006

Undercutting Studies of Protected Kapton. H Exposed to In-Space and Ground-Based Atomic Oxygen

This study is part of a Materials International Space Station Experiment (MISSE) sequence to characterize the performance of prospective spacecraft materials when subjected to the synergistic effects of the space environment. Atomic oxygen (AO) is the most prevalent species in low earth orbit (LEO). In this environment AO is mainly responsible for the erosion of hydrocarbons and halocarbon polymers. The AO erosion rates of Kapton (DuPont) H are known and well documented. Hence, it is customary to compare the AO erosion yields of candidate materials to the commonly accepted standard of this polyimide. The purpose of this study was to provide characterization of AO degradation of SiO(x) protected Kapton H film, which was subject during MISSE 2 to undercutting erosion beneath microscopic defects in the protective film, and compare the degradation resulting from hyperthermal ram (approx.4.5 eV) LEO AO to the degradation resulting from exposure to thermal ground-based (approx.0.04 eV) AO.

Snyder, Aaron↗
DOE OSTI2026

Electrostatic‐Attraction‐Driven Self‐Assembled Graphene‐Disordered Rocksalt Composite Cathode for Lithium‐Ion Batteries

Disordered rocksalt cathodes hold promise for achieving high-capacity lithium-ion batteries while using low-cost, earth-abundant elements. However, their electrochemical performance remains critically limited by their poor electronic conductivity. Conventional strategies such as high-energy ball milling with excess carbon additives can improve conductivity but remain challenging to scale and often produce defects and increase surface area, thereby accelerating capacity degradation. Herein, we report an alternative approach of electrostatic-attraction-driven self-assembly to fabricate Li 1.2 Mn 0.6 Ti 0.2 O 1.8 F 0.2 (LMTOF) particles uniformly wrapped with electronically conductive graphene sheets without associated materials degradation. The graphene-wrapped LMTOF demonstrates significantly improved cycling stability (89% capacity retention after 100 cycles) and superior rate capability compared with an LMTOF-carbon composite electrode fabricated using the conventional high-energy ball-milling process. Post-cycling analysis reveals reduced oxygen evolution, suppressed unwanted side reactions, and improved structural integrity for the graphene-LMTOF composite. This work highlights the advantages of solution-based carbon wrapping and offers a scalable strategy to prepare high-performance DRX cathodes for lithium-ion batteries.

carbon composite↗
DOE OSTI2022

Hydrothermal corrosion and steam oxidation behavior comparison of UAM and conventional Zry-4

Here, hydrothermal corrosion and steam exposures on ultrasonic additively manufactured (UAM) Zircaloy-4 (Zry-4) specimens were conducted to compare to wrought Zry-4 performance in both simulated pressurized water reactor (PWR) operation (330°C, 15 MPa, <50 ppb oxygen, 500h) and representative accident conditions (100% H 2 O(g) at 700, 900, and 1100°C for up to 1h). UAM Zry-4 specimens showed 50% higher mass gain in PWR conditions and 50-80% more mass gain in steam oxidation due to internal oxidation between build layers in both cases. UAM Zry-4 in 900°C steam showed breakaway oxidation leading to sample deformation. Titanium used as an interlayer in the UAM process was detected in the substrate after the 1100°C exposure. Additional experiments to better link as-built defects to oxidation behavior are needed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Improving qubit coherence time through detailed materials analysis

This study investigates the defects, imperfections, and variations in superconducting Nb thin films deposited on sapphire substrates. Two samples, W114 and W118, were fabricated using DC Magnetron Sputtering and Electron Cyclotron Resonance (ECR), respectively. Each sample was analyzed at five distinct spots to compare elemental homogeneity and thickness variations. Scanning Electron Microscopy (SEM) was employed to examine surface morphology, while Energy Dispersive X-ray Spectroscopy (EDS) and X-ray Photoelectron Spectroscopy (XPS) provided elemental and chemical state analyses. SEM revealed distinct structures in W114 and a uniform surface in W118. EDS showed higher aluminum and oxygen signals in W118, indicating a thicker film. XPS detected a higher Nb₂O₅ signal in W118, attributed to a thicker oxygen layer. These findings highlight the critical role of precise material characterization in advancing quantum computing technologies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2005

Hydrogen Sensors Boost Hybrids; Today's Models Losing Gas?

Advanced chemical sensors are used in aeronautic and space applications to provide safety monitoring, emission monitoring, and fire detection. In order to fully do their jobs, these sensors must be able to operate in a range of environments. NASA has developed sensor technologies addressing these needs with the intent of improving safety, optimizing combustion efficiencies, and controlling emissions. On the ground, the chemical sensors were developed by NASA engineers to detect potential hydrogen leaks during Space Shuttle launch operations. The Space Shuttle uses a combination of hydrogen and oxygen as fuel for its main engines. Liquid hydrogen is pumped to the external tank from a storage tank located several hundred feet away. Any hydrogen leak could potentially result in a hydrogen fire, which is invisible to the naked eye. It is important to detect the presence of a hydrogen fire in order to prevent a major accident. In the air, the same hydrogen-leak dangers are present. Stress and temperature changes can cause tiny cracks or holes to form in the tubes that line the Space Shuttle s main engine nozzle. Such defects could allow the hydrogen that is pumped through the nozzle during firing to escape. Responding to the challenges associated with pinpointing hydrogen leaks, NASA endeavored to improve propellant leak-detection capabilities during assembly, pre-launch operations, and flight. The objective was to reduce the operational cost of assembling and maintaining hydrogen delivery systems with automated detection systems. In particular, efforts have been focused on developing an automated hydrogen leak-detection system using multiple, networked hydrogen sensors that are operable in harsh conditions.

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