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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 1,675 records · Page 93
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simultaneous Observations of Localized and Global Drift Resonance

In this study, we present Van Allen Probe observations showing that seed (hundreds of keV) and core ( ≳ 1 MeV) electrons can resonate with ultra-low-frequency (ULF) wave modes with distinctive m values simultaneously. An unusual electron energy spectrogram with double-banded resonant structure was recorded by energetic particle, composition, and thermal plasma (ECT)-magnetic electron ion spectrometer (MagEIS) and, meanwhile, boomerang stripes in pitch angle spectrogram appeared at the lower energy band. A localized drift resonance with m = 10 wave component was responsible for the resonant band peaked at ~200 keV while a global drift resonance with m = 3 component gave rise to the upper band resonance peaked at ~1 MeV. Time-Of-Flight on boomerang stripes suggested that the localized drift resonance with ~200 keV electrons was confined within the plasmaspheric plume. Electron flux modulations were reproduced by numerical simulations in good consistency with the observations, supporting the scenario that localized and global drift resonance could coexist in the outer belt electron dynamics simultaneously.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Seasonal Variability in Local Carbon Dioxide Biomass Burning Sources Over Central and Eastern US Using Airborne In Situ Enhancement Ratios

We present observations of local enhancements in carbon dioxide (CO 2 ) from local emissions sources over three eastern US regions during four deployments of the Atmospheric Carbon Transport-America (ACT-America) campaign between summer 2016 and spring 2018. Local CO 2 emissions were characterized by carbon monoxide (CO) to CO 2 enhancement ratios (i.e., ΔCO/ΔCO 2 ) in air mass mixing observed during aircraft transects within the planetary boundary layer. By analyzing regional-scale variability of CO 2 enhancements as a function of ΔCO/ΔCO 2 enhancement ratios, observed relative contributions to CO 2 emissions were separated into fossil fuel and biomass burning (BB) regimes across regions and seasons. CO 2 emission contributions attributed to biomass burning (ΔCO/ΔCO 2 > 4%) were negligible during summer and fall in all regions but climbed to ∼9%–11% of observed combustion contributions in the South during winter and spring. Relative CO 2 fire emission trends matched observed winter and spring BB contributions, but conflictingly predicted similar levels of BB during the fall. Satellite fire data from MODIS and VIIRS suggested the use of higher spatial resolution fire data that might improve modeled BB emissions but were not able to explain the bulk of the discrepancy.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Phonon localization drives polar nanoregions in a relaxor ferroelectric

Relaxor ferroelectrics1, which are utilized as actuators and sensors2-4, exemplify a class of poorly understood materials where interplay between disorder and phase instability results in inhomogeneous nanoregions. There is no definitive explanation for the onset of relaxor behavior (Burns temperature5, Td) or the origin of polar nanoregions (PNRs). Here we show a vibrational mode that localizes on cooling to Td, remains localized as PNRs form, and then delocalizes as PNRs grow using neutron scattering on relaxor (Pb(Mg1/3Nb2/3)O3)0.69-(PbTiO3)0.31 (PMN-31%PT). Although initially appearing like intrinsic local modes (ILMs)6-10, these modes differ below Td as they form a resonance with the ferroelectric phonon. At the resonance, nanoregions of standing ferroelectric phonons develop with a coherence length matching the PNRs. The size, shape, distribution, and temporal fluctuations of PNRs, and our observations, are explained by ferroelectric phonons trapped by disordered resonance modes via Anderson localization11-13. Our results show the size and shape of PNRs are not dictated by complex structural details, as always assumed, but by a phonon resonance wavevector. This simplification could guide the design of next generation relaxors.

Manley, Michael E↗
DOE OSTI2015

Identification of phases, symmetries and defects through local crystallography

Here we report that advances in electron and probe microscopies allow 10 pm or higher precision in measurements of atomic positions. This level of fidelity is sufficient to correlate the length (and hence energy) of bonds, as well as bond angles to functional properties of materials. Traditionally, this relied on mapping locally measured parameters to macroscopic variables, for example, average unit cell. This description effectively ignores the information contained in the microscopic degrees of freedom available in a high-resolution image. Here we introduce an approach for local analysis of material structure based on statistical analysis of individual atomic neighbourhoods. Clustering and multivariate algorithms such as principal component analysis explore the connectivity of lattice and bond structure, as well as identify minute structural distortions, thus allowing for chemical description and identification of phases. This analysis lays the framework for building image genomes and structure–property libraries, based on conjoining structural and spectral realms through local atomic behaviour.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Local orbital degeneracy lifting as a precursor to an orbital-selective Peierls transition

Fundamental electronic principles underlying all transition metal compounds are the symmetry and filling of the d-electron orbitals and the influence of this filling on structural configurations and responses. Here we use a sensitive local structural technique, x-ray atomic pair distribution function analysis, to reveal the presence of fluctuating local-structural distortions at high temperature in one such compound, CuIr 2 S 4 . We show that this hitherto overlooked fluctuating symmetry-lowering is electronic in origin and will modify the energy-level spectrum and electronic and magnetic properties. The explanation is a local, fluctuating, orbital-degeneracy-lifted state. The natural extension of our result would be that this phenomenon is likely to be widespread amongst diverse classes of partially filled nominally degenerate d-electron systems, with potentially broad implications for our understanding of their properties.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Local electronic descriptors for solute-defect interactions in bcc refractory metals

The interactions between solute atoms and crystalline defects such as vacancies, dislocations, and grain boundaries are essential in determining alloy properties. Here we present a general linear correlation between two descriptors of local electronic structures and the solute-defect interaction energies in binary alloys of body-centered-cubic (bcc) refractory metals (such as W and Ta) with transition-metal substitutional solutes. One electronic descriptor is the bimodality of the d-orbital local density of states for a matrix atom at the substitutional site, and the other is related to the hybridization strength between the valance sp- and d-bands for the same matrix atom. For a particular pair of solute-matrix elements, this linear correlation is valid independent of types of defects and the locations of substitutional sites. These results provide the possibility to apply local electronic descriptors for quantitative and efficient predictions on the solute-defect interactions and defect properties in alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Local spectroscopy of a gate-switchable moiré quantum anomalous Hall insulator

Abstract In recent years, correlated insulating states, unconventional superconductivity, and topologically non-trivial phases have all been observed in several moiré heterostructures. However, understanding of the physical mechanisms behind these phenomena is hampered by the lack of local electronic structure data. Here, we use scanning tunnelling microscopy and spectroscopy to demonstrate how the interplay between correlation, topology, and local atomic structure determines the behaviour of electron-doped twisted monolayer–bilayer graphene. Through gate- and magnetic field-dependent measurements, we observe local spectroscopic signatures indicating a quantum anomalous Hall insulating state with a total Chern number of ±2 at a doping level of three electrons per moiré unit cell. We show that the sign of the Chern number and associated magnetism can be electrostatically switched only over a limited range of twist angle and sample hetero-strain values. This results from a competition between the orbital magnetization of filled bulk bands and chiral edge states, which is sensitive to strain-induced distortions in the moiré superlattice.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Revealing the hidden structure of disordered materials by parameterizing their local structural manifold

Abstract Durable interest in developing a framework for the detailed structure of glassy materials has produced numerous structural descriptors that trade off between general applicability and interpretability. However, none approach the combination of simplicity and wide-ranging predictive power of the lattice-grain-defect framework for crystalline materials. Working from the hypothesis that the local atomic environments of a glassy material are constrained by enthalpy minimization to a low-dimensional manifold in atomic coordinate space, we develop a generalized distance function, the Gaussian Integral Inner Product (GIIP) distance, in connection with agglomerative clustering and diffusion maps, to parameterize that manifold. Applying this approach to a two-dimensional model crystal and a three-dimensional binary model metallic glass results in parameters interpretable as coordination number, composition, volumetric strain, and local symmetry. In particular, we show that a more slowly quenched glass has a higher degree of local tetrahedral symmetry at the expense of cyclic symmetry. While these descriptors require post-hoc interpretation, they minimize bias rooted in crystalline materials science and illuminate a range of structural trends that might otherwise be missed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Local structural distortions drive magnetic molecular field in compositionally complex spinel oxide

Understanding how local distortions determine the functional properties of high entropy materials, containing five or more elements at the same crystallographic site, is an open challenge. We address this for a compositionally complex spinel oxide (Mn 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 )Cr 2 O 4 (A 5 Cr 2 O 4 ). By comparatively examining extended X-ray absorption fine structure on A 5 Cr 2 O 4 and its parent counterparts, ACr 2 O 4 , along with density functional theory calculations for multiple configurations, we find that the element-specific distortions go beyond the first neighbor. Specifically, the strong Jahn-Teller distortion present in CuCr 2 O 4 is found to be completely suppressed in A 5 Cr 2 O 4 even locally. Instead, there is a broad distribution of Cu-O and Cu-Cr bond distances, while other A-O distances acquire certain specific values. This study demonstrates the additional flexibility of a cationic sublattice in maintaining a uniform long-range structure, in contrast to previous reports showing only the accommodative anionic sublattice. The mean-field magnetic interactions of A 5 Cr 2 O 4 exhibit a striking resemblance to those of NiCr 2 O 4 , despite the presence of multiple magnetic ions and variable bond lengths. This originates from the comparability of bond lengths around Cr in both materials. Our study paves the way for a deeper understanding of the impact of local structural distortions on the physical properties of compositionally complex quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Moiré-controllable exciton localization and dynamics through spatially-modulated inter- and intralayer excitons in a MoSe 2 /WS 2 heterobilayer

Moiré heterobilayers exhibiting spatially varying exciton localization that can be precisely controlled through the twist angle have emerged as exciting platforms for studying complex quantum phenomena. Here, we study the exciton landscape in MoSe 2 /WS 2 heterobilayers through synergistic first-principles GW plus Bethe Salpeter equation (GW-BSE) calculations and complementary time- and angle-resolved photoemission spectroscopy (tr-ARPES). We find that the MoSe 2 /WS 2 heterobilayer has a type I band alignment at large twist angles. In contrast, at small twist angles, there exist simultaneous spatially modulated regions of local type I band alignment, hosting bright intralayer excitons, and local type II band alignment, hosting long-lived interlayer excitons, due to lattice reconstruction in different high-symmetry regions. In tr-ARPES this manifests in the observation of long-lived excitons with electron population in only MoSe 2 at large twist angles, while in samples with small twist angles, signals from two distinct long-lived exciton states with electron population in both layers are observed. Contrary to earlier studies, we find no excitonic hybridization near the low-energy absorption peaks in MoSe 2 /WS 2 , whose splitting can, instead, be explained by the lattice reconstruction.

Electronic properties and materials↗
DOE OSTI2025

Multi-scale Interaction Mechanism for Edge-Localized-Mode Suppression in the Tokamak Edge

A central challenge in fusion energy is reconciling the high-confinement mode required for reactor performance with the intense intermittent relaxation events it produces, known as edge-localized modes. These instabilities arise in the steep pressure pedestal at the plasma edge when magnetohydrodynamic thresholds are crossed, inflicting damaging heat loads on reactor components. Here, we show that multiscale interactions between microscopic turbulence and macroscopic magnetohydrodynamic modes provide encouraging prospects for self-organized edge-localized modes regulation. Using direct quantitative measurements of multiscale modes, eddy dynamics, and turbulent flux, we show that small-scale electron drift wave turbulence actively scatters the large-scale peeling-ballooning modes. This scattering decorrelates the pressure and velocity fields of the instability, so arresting its growth. Our modeling and theoretical analysis confirm this suppression mechanism is effective even when conventional linear stability thresholds are exceeded. This work establishes a nonlinear principle for edge-localized modes stability, revealing how ambient micro-turbulence can be leveraged to maintain a macro-stable, high-performance pedestal for future fusion reactors.

experimental nuclear physics↗
DOE OSTI2023

High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications

Abstract Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals with a-posteriori corrections to more computationally intensive hybrid functional approaches. For applications of DFT-based high-throughput computation for data-driven materials discovery, point defect properties are of interest, yet are currently excluded from available materials databases. This work presents a benchmark analysis of automated, semi-local point defect calculations with a-posteriori corrections, compared to 245 “gold standard” hybrid calculations previously published. We consider three different a-posteriori correction sets implemented in an automated workflow, and evaluate the qualitative and quantitative differences among four different categories of defect information: thermodynamic transition levels, formation energies, Fermi levels, and dopability limits. We highlight qualitative information that can be extracted from high-throughput calculations based on semi-local DFT methods, while also demonstrating the limits of quantitative accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Localized corrosion of low-carbon steel at the nanoscale

Abstract Mitigating corrosion remains a daunting challenge due to localized, nanoscale corrosion events that are poorly understood but are known to cause unpredictable variations in material longevity. Here, the most recent advances in liquid-cell transmission electron microscopy were employed to capture the advent of localized aqueous corrosion in carbon steel at the nanoscale and in real time. Localized corrosion initiated at a triple junction formed by a solitary cementite grain and two ferrite grains and then continued at the electrochemically-active boundary between these two phases. With this analysis, we identified facetted pitting at the phase boundary, uniform corrosion rates from the steel surface, and data that suggest that a re-initiating galvanic corrosion mechanism is possible in this environment. These observations represent an important step toward atomically defining nanoscale corrosion mechanisms, enabling the informed development of next-generation inhibition technologies and the improvement of corrosion predictive models.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Imaging local discharge cascades for correlated electrons in WS 2 /WSe 2 moiré superlattices

Transition metal dichalcogenide moiré heterostructures provide an ideal platform to explore the extended Hubbard model, where long-range Coulomb interactions play a critical role in determining strongly correlated electron states. This has led to experimental observations of Mott insulator states at half filling as well as a variety of extended Wigner crystal states at different fractional fillings. However, a microscopic understanding of these emerging quantum phases is still lacking. Here we describe a scanning tunnelling microscopy (STM) technique for the local sensing and manipulation of correlated electrons in a gated WS 2 /WSe 2 moiré superlattice, which enables the experimental extraction of fundamental extended Hubbard model parameters. We demonstrate that the charge state of the local moiré sites can be imaged by their influence on the STM tunnelling current. In addition to imaging, we are also able to manipulate the charge state of correlated electrons. When we ramp the bias on the STM tip, there is a local discharge cascade of correlated electrons in the moiré superlattice, which allows us to estimate the nearest-neighbour Coulomb interaction. Two-dimensional mapping of the moiré electron charge states also enables us to determine the on-site energy fluctuations at different moiré sites. Furthermore, our technique should be broadly applicable to many semiconductor moiré systems, offering a powerful tool for the microscopic characterization and control of strongly correlated states in moiré superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Probing the localization of magnetic dichroism by atomic-size astigmatic and vortex electron beams

We report localization of a magnetic dichroic signal on atomic columns in electron magnetic circular dichroism (EMCD), probed by beam distorted by four-fold astigmatism and electron vortex beam. With astigmatic probe, magnetic signal to noise ratio can be enhanced by blocking the intensity from the central part of probe. However, the simulations show that for atomic resolution magnetic measurements, vortex beam is a more effective probe, with much higher magnetic signal to noise ratio. For all considered beam shapes, the optimal SNR constrains the signal detection at low collection angles of approximately 6–8 mrad. Irrespective of the material thickness, the magnetic signal remains strongly localized within the probed atomic column with vortex beam, whereas for astigmatic probes, the magnetic signal originates mostly from the nearest neighbor atomic columns. Due to excellent signal localization at probing individual atomic columns, vortex beams are predicted to be a strong candidate for studying the crystal site specific magnetic properties, magnetic properties at interfaces, or magnetism arising from individual atomic impurities.

36 MATERIALS SCIENCE↗
DOE OSTI2021

TEMImageNet training library and AtomSegNet deep-learning models for high-precision atom segmentation, localization, denoising, and deblurring of atomic-resolution images

Abstract Atom segmentation and localization, noise reduction and deblurring of atomic-resolution scanning transmission electron microscopy (STEM) images with high precision and robustness is a challenging task. Although several conventional algorithms, such has thresholding, edge detection and clustering, can achieve reasonable performance in some predefined sceneries, they tend to fail when interferences from the background are strong and unpredictable. Particularly, for atomic-resolution STEM images, so far there is no well-established algorithm that is robust enough to segment or detect all atomic columns when there is large thickness variation in a recorded image. Herein, we report the development of a training library and a deep learning method that can perform robust and precise atom segmentation, localization, denoising, and super-resolution processing of experimental images. Despite using simulated images as training datasets, the deep-learning model can self-adapt to experimental STEM images and shows outstanding performance in atom detection and localization in challenging contrast conditions and the precision consistently outperforms the state-of-the-art two-dimensional Gaussian fit method. Taking a step further, we have deployed our deep-learning models to a desktop app with a graphical user interface and the app is free and open-source. We have also built a TEM ImageNet project website for easy browsing and downloading of the training data.

25 ENERGY STORAGE↗
DOE OSTI2014

Solar powered biohydrogen production requires specific localization of the hydrogenase

Cyanobacteria contain a bidirectional [NiFe] hydrogenase which transiently produces hydrogen upon exposure of anoxic cells to light, potentially acting as a “valve” releasing excess electrons from the electron transport chain. However, its interaction with the photosynthetic electron transport chain remains unclear. By GFP-tagging the HoxF diaphorase subunit we show that the hydrogenase is thylakoid associated, comprising a population dispersed uniformly through the thylakoids and a subpopulation localized to discrete puncta in the distal thylakoid. Thylakoid localisation of both the HoxH and HoxY hydrogenase subunits is confirmed by immunogold electron microscopy. The diaphorase HoxE subunit is essential for recruitment to the dispersed thylakoid population, potentially anchoring the hydrogenase to the membrane, but aggregation to puncta occurs through a distinct HoxE-independent mechanism. Membrane association does not require NDH-1. Localization is dynamic on a scale of minutes, with anoxia and high light inducing a significant redistribution between these populations in favour of puncta. Lastly, since HoxE is essential for access to its electron donor, electron supply to the hydrogenase depends on a physiologically controlled localization, potentially offering a new avenue to enhance photosynthetic hydrogen production by exploiting localization/aggregation signals.

08 HYDROGEN↗