Search NASA⌕ Search

SEARCH · Search NASA

Results for “edge state”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Characterizing Complex Gas–Solid Interfaces with in Situ Spectroscopy: Oxygen Adsorption Behavior on Fe–N–C Catalysts

Electrocatalysts for the oxygen reduction reaction within polymer electrolyte membrane fuel cells based on iron, nitrogen, and carbon elements (Fe–N–C) are receiving significant research attention as they offer an inexpensive alternative to catalysts based on platinum-group metals. Although both the performance and the fundamental understanding of Fe–N–C catalysts have improved over the past decade, there remains a need to differentiate the relative activity of different active sites. Toward this goal, our study is focused on characterizing the interactions between O 2 and a set of five structurally different Fe–N–C materials. Detailed characterization of the Fe speciation was performed with 57 Fe Mössbauer spectroscopy and soft X-ray absorption spectroscopy of the Fe L 3,2 -edge, whereas nitrogen chemical states were investigated with X-ray photoelectron spectroscopy (XPS). In addition to initial sXAS and XPS measurements performed in ultra-high vacuum (UHV), measurements were also performed (at the identical location) in an atmosphere of 100 mTorr of O 2 at 80 °C (O 2 -rich). XPS and sXAS results reveal the presence of several types of FeNxCy adsorption sites. FeNxCy sites that are proposed as the most active ones do not show significant change (based on the techniques used in this study) when their environment is changed from UHV to O 2 -rich. Correlation with Mössbauer and sXAS results suggests that this is most likely due to the persistence of strongly adsorbed O 2 molecules from their previous exposure to air. However, other species do show spectroscopic changes from UHV conditions to O 2 -rich. This implies that these sites have a weaker interaction with O 2 that results in their desorption in vacuum conditions and re-adsorption when exposed to the O 2 -rich environment. The nature of these weakly and strongly O 2 -adsorbing FeN x C y sites is discussed in the context of different synthetic and processing parameters employed to fabricate each of these five Fe–N–C materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

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

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

Wang, Li [University of California, Davis, CA (Uni↗
DOE OSTI2020

Identity of the JET M-mode and the ASDEX Upgrade I-phase phenomena

An H-mode plasma state free of edge-localized mode (ELM), close to the L-H transition with clear density and temperature pedestal has been observed both at the Joint European Torus (JET) and at the ASDEX Upgrade (AUG) tokamaks usually identified by a low frequency (LFO, 1–2 kHz), m = 1, n = 0 oscillation of the magnetics and the modulation of pedestal profiles. The regime at JET is referred to as M-mode while at AUG as intermediate phase or I-phase. This contribution aims at a comparative analysis of these phenomena in terms of the density and temperature pedestal properties, the magnetic oscillations and symmetries. Lithium beam emission spectroscopy (Li-BES) and reflectometer measurements at JET and AUG show that the M-mode and the I-phase modulates the plasma edge density. A high frequency oscillation of the magnetics and the density at the pedestal is also associated with both the M-mode and the I-phase, and its power is modulated with the LFO frequency. The power modulation happens simultaneously in every Mirnov coil signal where it can be detected. The bursts of the magnetic signals and the density at the pedestal region are followed by the flattening of the density profile, and by a radially outward propagating density pulse in the scrape-off layer (SOL). The analysis of the helium line ratio spectroscopy (He-BES) signals at AUG revealed that the electron temperature is modulated in phase with the density, thus the I-phase modulates the pressure profile gradient. Overall, this analysis gave opportunity to compare Li-BES and He-BES density profiles at different locations suggesting a toroidal and poloidal symmetry of the density modulation. The presented results indicate that the regimes, the AUG I-phase and the JET M-mode, exhibit similar characteristics, which leads to the conclusion that the regimes are likely the same.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Turbulence-Driven Edge-Localized-Mode-Free High-Confinement Mode with Divertor Detachment in a Metal-Wall Tokamak

We report the first demonstration of a minute-scale, edge-localized-mode-free high-confinement plasma regime compatible with divertor partial detachment and enhanced pedestal performance in a metal-wall tokamak, the Experimental Advanced Superconducting Tokamak. This regime is enabled by a newly identified mechanism: during divertor partial detachment, reduced ionization and enhanced pumping in a closed divertor lead to less cooling of the pedestal by recycling neutrals and seeding impurities, resulting in an increased pedestal temperature gradient, which excites high-frequency broadband turbulence. Gyrokinetic simulations identify the high-frequency broadband turbulence as a temperature-gradient-driven trapped electron mode (𝜂 𝑒 -TEM), which drives outward transport of particles and heat, thereby maintaining the edge-localized-mode-free state. This pedestal regime is particularly promising for the International Thermonuclear Experimental Reactor, where the anticipated lower density gradient, reduced E×B shear, and lower collisionality in the pedestal will further facilitate 𝜂 𝑒 -TEM excitation. The achieved integrated scenario with a detached divertor and turbulence-dominated pedestal thus offers a compelling solution for managing heat loads and metal impurity sources for long-pulse high-performance operation in future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Magnetocapacitance effect and magnetoelectric coupling in type-II multiferroic HoFeWO 6

We have investigated the multiferroicity and magnetoelectric (ME) coupling in HoFeWO 6 . With a noncentrosymmetric polar structure (space group Pna2 1 ) at room temperature, this compound shows an onset of electric polarization with an antiferromagnetic ordering at the Néel temperature (T N ) of 17.8 K. The magnetic properties of the polycrystalline samples were studied by DC and AC magnetization and heat capacity measurements. The metamagnetic behavior at low temperatures was found to be directly related to the dielectric properties of the compound. In particular, field-dependent measurements of capacitance show a magnetocapacitance (MC) effect with double-hysteresis loop behavior in direct correspondence with the magnetization. Our x-ray diffraction results show the Pna2 1 structure down to 8 K and suggest the absence of a structural phase transition across T N . Soft x-ray absorption spectroscopy and soft x-ray magnetic circular dichroism (XMCD) measurements at the Fe L 2,3 and Ho M 4,5 edges revealed the oxidation state of Fe and Ho cations to be 3+. Fe L 2,3 XMCD further shows that Fe 3+ cations are antiferromagnetically ordered in a noncollinear fashion with spins arranged 90° with respect to each other. Our findings show that HoFeWO 6 is a type-II multiferroic exhibiting a MC effect. Furthermore, the observed MC effect and the change in polarization by the magnetic field, as well as their direct correspondence with magnetization, further support the strong ME coupling in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Coherently coupled carrier and phonon dynamics in elemental tellurium probed by extreme ultraviolet transient absorption

The narrow band-gap semiconductor elemental tellurium (Te) has a unique electronic structure due to strong spin-orbit splitting and a lack of inversion symmetry of its helical lattice. Using broadband extreme ultraviolet core-level transient absorption, we simultaneously measure the coherently coupled photoinduced carrier and lattice dynamics at the Te N4,5 edge initiated by a few-cycle NIR pulse. Ultrafast excitation of carriers leads to a coherently excited A1 phonon oscillation and the generation of a hot carrier population distribution that oscillates in temperature, and the phonon excursion and hot carrier temperature are π out of phase with respect to each other. The depths of modulation suggest a significant coupling between the electronic and lattice degrees of freedom in Te. A long-lived shift of the absorption edge suggests an excited state of Te in another equilibrium potential energy surface that lives on the order of the carrier recombination timescale. The observed phonon-induced oscillations of the hot carriers are supportive of a change in the metallicity, whereby Te becomes more metallic with increasing phonon-induced displacement. Additionally, near the Fermi level we observe an energy-dependent phase of the displacive excitation of the A1 phonon mode. The discovery of coherent coupling between the lattice and hot carriers in Te provides the basis to investigate coherent interactions between spin and orbital degrees of freedom. The results spectrally and temporally resolve the correlation between photoexcited hot carriers and coherent lattice excitations, providing insight on the optical manipulation of the Te electronic structure at high carrier densities exceeding 1021cm−3.

Adelman, Jonah R↗
DOE OSTI2023

A Generalization of Threshold-Based and Probability-Based Models of Information Diffusion

Diffusion of information through complex networks is of interest in studies such as propagation prediction and influence maximization, both of which have applications in viral marketing and rumor controlling. There are a variety of information diffusion models, all of which simulate the adoption and spread of information over time. However, there is a lack of understanding of whether, despite their conceptual differences, these models represent the same underlying generative structures. For instance, if two different models utilize different conceptual mechanisms, but generate the same results, does the choice of model matter? A classification of diffusion of information models is developed based on the neighbor knowledge of the model infection requirement and the stochasticity of the model. This classification allows for the identification of models that fall into each respective category. The study involves the analysis of the following agent-based models on directed scale-free networks: (1) a linear absolute threshold model (LATM), (2) a linear fractional threshold model (LTFM), (3) the independent cascade model (ICM), (4) Bass-Rand-Rust model (BRRM) (5) a stochastic linear absolute threshold model (SLATM) (6) a stochastic fractional threshold model (SLFTM), and (7) Dodds–Watts model (DWM). Through the execution of simulations and analysis of the experimental results, the distinctive properties of each model are identified. Our analysis reveals that similarity in conceptual design does not imply similarity in behavior concerning speed, final state of nodes and edges, and sensitivity to parameters. Therefore, we highlight the importance of considering the unique behavioral characteristics of each model when selecting a suitable information diffusion model for a particular application.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

graphenv: a Python library for reinforcement learning on graph search spaces

Many important and challenging problems in combinatorial optimization (CO) can be expressed as graph search problems, in which graph vertices represent full or partial solutions and edges represent decisions that connect them. Graph structure not only introduces strong relational inductive biases for learning (Battaglia et al., 2018) - in this context, by providing a way to explicitly model the value of transitioning (along edges) between one search state (vertex) and the next - but lends itself to problems both with and without clearly defined algebraic structure. For example, classic CO problems on graphs such as the Traveling Salesman Problem (TSP) can be expressed as either pure graph search or integer programs. Other problems, however, such as molecular optimization, do no have concise algebraic formulations and yet are readily implemented as a graph search (V. et al., 2022; Zhou et al., 2019). Such "model-free" problems constitute a large fraction of modern reinforcement learning (RL) research owing to the fact that it is often much easier to write a forward simulation that expresses all of the state transitions and rewards, than to write down the precise mathematical expression of the full optimization problem. In the case of molecular optimization, for example, one can use domain knowledge alongside existing software libraries to model the effect of adding a single bond or atom to an existing but incomplete molecule, and let the RL algorithm build a model of how good a given decision is by "experiencing" the simulated environment many times through. In contrast, a model-based mathematical formulation that fully expresses all the chemical and physical constraints is intractable. In recent years, RL has emerged as an effective paradigm for optimizing searches over graphs and led to state-of-the-art heuristics for games like Go and chess, as well as for classical CO problems such as the TSP. This combination of graph search and RL, while powerful, requires non-trivial software to execute, especially when combining advanced state representations such as Graph Neural Networks (GNN) with scalable RL algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Excitation and Excavation of the Claws of the Southern Crab

We show that the Southern Crab (aka Hen2–104) presents an auspicious opportunity to study the form and speed of the invisible winds that excavate and shock the lobes of various types of bipolar nebulae associated with close and highly evolved binary stars. A deep three-color image overlay of Hen2–104 reveals that the ionization state of its lobe edges, or “claws,” increases steadily from singly to doubly ionized values with increasing wall latitude. This “reverse” ionization pattern is unique among planetary nebulae (and similar objects) and incompatible with UV photoionization from a central source. We show that the most self-consistent explanation for the ionization pattern is shock ionization by a fast (~600 km s -1 ) “tapered” stellar wind in which the speed and momentum flux of the wind increase with equatorial latitude. We present a hydrodynamic simulation that places the latitude-dependent form, the knotty walls, and the reverse ionization of the outer lobes of Hen2–104 into a unified context.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1992

AlxGa1-xAs Single-Quantum-Well Surface-Emitting Lasers

Surface-emitting solid-state laser contains edge-emitting Al0.08Ga0.92As single-quantum-well (SQW) active layer sandwiched between graded-index-of-refraction separate-confinement-heterostructure (GRINSCH) layers of AlxGa1-xAs, includes etched 90 degree mirrors and 45 degree facets to direct edge-emitted beam perpendicular to top surface. Laser resembles those described in "Pseudomorphic-InxGa1-xAs Surface-Emitting Lasers" (NPO-18243). Suitable for incorporation into optoelectronic integrated circuits for photonic computing; e.g., optoelectronic neural networks.

Kim, Jae H.↗
NASA NTRS1994

Floating shock fitting via Lagrangian adaptive meshes

In recent works we have formulated a new approach to compressible flow simulation, combining the advantages of shock-fitting and shock-capturing. Using a cell-centered Roe scheme discretization on unstructured meshes, we warp the mesh while marching to steady state, so that mesh edges align with shocks and other discontinuities. This new algorithm, the Shock-fitting Lagrangian Adaptive Method (SLAM) is, in effect, a reliable shock-capturing algorithm which yields shock-fitted accuracy at convergence. Shock-capturing algorithms like this, which warp the mesh to yield shock-fitted accuracy, are new and relatively untried. However, their potential is clear. In the context of sonic booms, accurate calculation of near-field sonic boom signatures is critical to the design of the High Speed Civil Transport (HSCT). SLAM should allow computation of accurate N-wave pressure signatures on comparatively coarse meshes, significantly enhancing our ability to design low-boom configurations for high-speed aircraft.

Vanrosendale, John↗
NASA NTRS1995

Floating shock fitting via Lagrangian adaptive meshes

In recent work we have formulated a new approach to compressible flow simulation, combining the advantages of shock-fitting and shock-capturing. Using a cell-centered on Roe scheme discretization on unstructured meshes, we warp the mesh while marching to steady state, so that mesh edges align with shocks and other discontinuities. This new algorithm, the Shock-fitting Lagrangian Adaptive Method (SLAM), is, in effect, a reliable shock-capturing algorithm which yields shock-fitted accuracy at convergence.

Vanrosendale, John↗
NASA NTRS1999

Undercooling, Rapid Solidification, and Relations to Processing in Low Earth Orbit (A Review of the Works of Bingbo Wei)

This is a survey of the published works of Prof. Bingbo Wei of the Department of Applied Physics at Northwestern Polytechnical University, Xian P.R. China. Transformations among solid - liquid - and vapor are fundamental to the foundations of life and culture on Earth. The development and understanding of materials has lead the evolution and advancement of the human race since antiquity. Materials and fluids research is continuing today, with us standing on the shoulders of those that have gone before us. Technological and scientific breakthroughs continue due to studies of greater and greater complexity, that include for example, research done at high pressures, in high magnetic fields, at temperatures near absolute zero, and in the low gravity environment of low Earth orbit. Of particular technological importance is the liquid to solid transformation of metals and alloys. Solidification processing is generally the most important factor in the final properties of objects made of metal; and undercooling is the fundamental driving force for all solidification. The interest and resources dedicated to the study of solidification and undercooling are great and World wide. For many years B. Wei and his coworkers have been studying undercooling and rapid solidification and have amassed a significant body of published research in this important field, contributing to the leading edge of the state-of-the-art. It is the goal of this memorandum to provide a review of the research of B. Wei et al.; publications in Chinese are included in the reference list but are not discussed. The bulk of Wei's work has been in the area of undercooling and rapid solidification [1-11, 13-16, 24-36] with papers dating back to 1989, the same year he earned his Ph.D. Below, discussions of Wei's undercooling and rapid solidification research have been grouped together mostly on the basis of alloy type, such as eutectic, intermetallic, or monotectic.

deGroh, Henry C., III↗
NASA NTRS2012

Electron Beam Induced Luminescence of SiO2 Optical Coatings

Optical coatings of disordered thin film SiO,/SiO, samples undergoing electron beam bombardment exhibited a cathodoluminescence effect. Measurements were made of the absolute illuminance and emission spectra as functions of incident electron energy (0.2 keV to 30 keV). flux (approx. 0.1 nA/sq cm to > 100 nA/sq cm) and power (<50 nW/sq cm to > 3mW/sq cm) for coatings (approx.60 nm to approx.200 nm thick) on reflective metal substrates over a range of sample temperatures (approx.40 K to approx.400 K) and emission wavelengths (approx.260 nm to approx.5000 nm). Illuminance reached a plateau saturation intensity I(sub sat) approx. 10(exp -4)W/sq cm. scaling as [I(sub mc)/(I + I(sub mc)/I(sub sat)] as incident power I(sub mc) approached I(sub sat). Well below I(sub sat), illuminance scaled linearly with incident power for lower-energy non-penetrating radiation that deposited all of its energy in the dielectric film. At higher incident energies (> 1-5 keV) electrons penetrate the dielectric, depositing only a fraction of their energy in the dielectric film, where deposited energy scales as the ratio of film thickness to penetration range. Since electron range exhibits a peak below approx. 1 keV, the illuminance decreased with increasing energy for penetrating radiation. The temperature dependence of the illuminance. in general, increased with decreasing temperature. Changes in apparent color with temperature were also observed. Four bands in the UV/VIS/NIR range from 300 nm to 1000 nm were observed in spectral measurements; no significant luminescence was detected in a range from approx. 1000 nm to approx. 5000 nm. These different bands either increased or decreased in intensity and shifted slightly in energy with decreasing temperature. Our measurements are explained in terms of simple disordered band theory models based on atomic-scale stochastic transport of electrons in highly disordered insulating materials. The theoretical models provide a fundamental basis for understanding the dependence of cathodoluminescence on irradiation time, incident flux and energy. and sample thickness and temperature. The observed luminescence occurs when an incident high energy electron excites a valence band electron into the conduction band. Following the excitation. a complex series of transitions take place between the extended conduction states and the long-lived localized trapped states (or chromophores) associated with structural or compositional defects in the dielectric materials. Thc transport equations and models of thc spatial and energy distribution of the trapped states below the mobility edge, their occupancy, and transitions provide microscopic scale insights into this macroscopic phenomenon. Our observations and theoretical models are also compared with similar previous room temperature studies of similar SiO2 films.

Dennison, J. R.↗
DOE OSTI2024

Ultrafast Exciton Dynamics of CH 3 NH 3 PbBr 3 Perovskite Nanoclusters

Exciton dynamics of perovskite nanoclusters has been investigated for the first time using femtosecond transient absorption (TA) and time-resolved photoluminescence (TRPL) spectroscopy. The TA results show two photoinduced absorption signals at 420 and 461 nm and a photoinduced bleach (PB) signal at 448 nm. The analysis of the PB recovery kinetic decay and kinetic model uncovered multiple processes contributing to electron-hole recombination. The fast component (~8 ps) is attributed to vibrational relaxation within the initial excited state, and the medium component (~60 ps) is attributed to shallow carrier trapping. The slow component is attributed to deep carrier trapping from the initial conduction band edge (~666 ps) and the shallow trap state (~40 ps). The TRPL reveals longer time dynamics, with modeled lifetimes of 6.6 and 93 ns attributed to recombination through the deep trap state and direct band edge recombination, respectively. In conclusion, the significant role of exciton trapping processes in the dynamics indicates that these highly confined nanoclusters have defect-rich surfaces.

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

Oxidation states of copper in preservative treated wood as studied by X-ray absorption near edge spectroscopy (XANES)

Copper is a common component in wood preservatives and is used to protect the wood against fungal degradation. Previous research has shown that the Cu ++ oxidation state provides the best wood protection, and Cu ++ is widely believed to be the oxidation state of most copper within treated wood. A recent study using X-ray absorption near edge spectroscopy (XANES) reported high amounts of Cu + in wood that had been in contact with corroded fasteners. This study uses XANES to examine the copper oxidation states in wood treated with several different wood preservatives as a function of time after treatment. In contrast with previous literature which focused on the fixation reaction in the first few hours after treatment, this paper examines the oxidation state of Cu in treated wood at longer times (up to 1-year) after treatment. The results showed in nearly all cases, Cu was in the Cu ++ oxidation state to within the measurement uncertainty. Cu XANES patterns taken approximately 1-year after treatment showed no discernable differences between preservative systems, indicating that regardless of the starting treatment the final Cu speciation is the same within one year. The results confirm previously held beliefs about the Cu oxidation states in wood and give further insights into the corrosion mechanism of metals embedded in treated wood.

59 BASIC BIOLOGICAL SCIENCES↗