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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A comparison of carbon impurities in pre- and post-melt uranium Part 1: Scanning electron microscopy analysis

Although C impurities in U have been studied for decades, fundamental questions regarding their incorporation, migration, and overall transformation during metal processing still exist. In two written Parts, we compare the chemical speciation, distribution, crystallography, and morphologies (size, shape, etc.) of carbon-containing impurities in U metal both before and after melting using high resolution analytical electron microscopy (AEM). This first Part demonstrates the variability of carbide inclusions in depleted U (DU) metal with respect to their chemical phases and morphologies as observed by scanning electron microscopy (SEM). Here, a variety of inclusion types, such as the pill-shaped U monocarbide (UC), previously only hypothesized, are summarized. Additionally, delineation between hopper-shaped U carbonitride U(C,N) and dendritic UC inclusions is discussed in relationship to archived literature.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Real-time 3D analysis during electron tomography using tomviz

The demand for high-throughput electron tomography is rapidly increasing in biological and material sciences. However, this 3D imaging technique is computationally bottlenecked by alignment and reconstruction which runs from hours to days. We demonstrate real-time tomography with dynamic 3D tomographic visualization to enable rapid interpretation of specimen structure immediately as data is collected on an electron microscope. Using geometrically complex chiral nanoparticles, we show volumetric interpretation can begin in less than 10 minutes and a high-quality tomogram is available within 30 minutes. Real-time tomography is integrated into tomviz, an open-source and cross-platform 3D data analysis tool that contains intuitive graphical user interfaces (GUI), to enable any scientist to characterize biological and material structure in 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Can molecular projected density of states (PDOS) be systematically used in electronic conductance analysis?

Using benzenediamine and benzenedithiol molecular junctions as benchmarks, we investigate the widespread analysis of the quantum transport conductance in terms of the projected density of states (PDOS) onto molecular orbitals (MOs). We first consider two different methods for identifying the relevant MOs: (1) diagonalization of the Hamiltonian of the isolated molecule and (2) diagonalization of a submatrix of the junction Hamiltonian constructed by considering only basis elements localized on the molecule. We find that these two methods can lead to substantially different MOs and hence PDOS. Furthermore, within Method 1, the PDOS can differ depending on the isolated molecule chosen to represent the molecular junction (e.g., with or without dangling bonds); within Method 2, the PDOS depends on the chosen basis set. We show that these differences can be critical when the PDOS is used to provide a physical interpretation of the conductance (especially when its value is small, as it happens typically at zero bias). In this work, we propose a new approach in an attempt to reconcile the two traditional methods. Although some improvements were achieved, the main problems remain unsolved. Our results raise more general questions and doubts on a PDOS-based analysis of the conductance.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Creating ground truth for nanocrystal morphology: a fully automated pipeline for unbiased transmission electron microscopy analysis

Control over colloidal nanocrystal morphology (size, size distribution, and shape) is important for tailoring the functionality of individual nanocrystals and their ensemble behavior. Despite this, traditional methods to quantify nanocrystal morphology are laborious. New developments in automated morphology classification will accelerate these analyses but the assessment of machine learning models is limited by human accuracy for ground truth, causing even unsupervised machine learning models to have inherent bias. Herein, we introduce synthetic image rendering to solve the ground truth problem of nanocrystal morphology classification. By simulating 2D images of nanocrystal shapes via a function of high-dimensional parameter space, we trained a convolutional neural network to link unique morphologies to their simulated parameters, defining nanocrystal morphology quantitatively rather than qualitatively. An automated pipeline then processes, quantitatively defines, and classifies nanocrystal morphology from experimental transmission electron microscopy (TEM) images. Using improved computer vision techniques, 42,650 nanocrystals were identified, assessed, and labeled with quantitative parameters, offering a 600-fold improvement in efficiency over best-practice manual measurements. Further, a classification algorithm was trained with a prediction accuracy of 99.5%, which can successfully analyze a range of concave, convex, and irregular nanocrystal shapes. The resulting pipeline was applied to differentiating two syntheses of nominally cuboidal CsPbBr 3 nanocrystals and uniquely classifying binary nickel sulfide nanocrystal phase based on morphology. This pipeline provides a simple, efficient, and unbiased method to quantify nanocrystal morphology and represents a practical route to construct large datasets with an absolute ground truth for training unbiased morphology-based machine learning algorithms.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2011

Structural and Mechanistic Analysis through Electronic Spectra: Aqueous Hyponitrite Radical (N2O2-) and Nitrosyl Hyponitrite Anion (N3O3-)

Aqueous hyponitrite radical (N{sub 2}O{sub 2}{sup -}) and nitrosyl hyponitrite anion (N{sub 3}O{sub 3}{sup -}) species are important intermediates in the reductive chemistry of NO. The structures and absorption spectra of various hydrated isomers of these compounds were investigated in this work using high-level quantum mechanical calculations combined with the explicit classical description of the aqueous environment. For N{sub 2}O{sub 2}{sup -}, comparison of the calculated spectra and energetics with the experimental data reveals that: (1) upon the one-electron oxidation of trans-hyponitrite (ON=NO{sub 2}{sup -}), the trans configuration of the resulting ON=NO{sup -} radical is preserved; (2) although cis- and trans-ON=NO{sup -} are energetically nearly equivalent, the barrier for the trans-cis isomerization is prohibitively high due to the partial double character of the NN bond; (3) the UV spectrum of ON=NO{sup -} was misinterpreted in the earlier pulse radiolysis work and its more recent revision has been justified. For the N{sub 3}O{sub 3}{sup -} ion, the symmetric isomer is the dominant observable species, and the asymmetric isomer contributes little to the experimental spectrum. Coherent analysis of the calculated and experimental data suggests a re-interpretation of the N{sub 2}O{sub 2}{sup -} + NO reaction mechanism, according to which the reaction evenly bifurcates to yield both the symmetric and asymmetric isomers of N{sub 3}O{sub 3}{sup -}. While the latter isomer rapidly decomposes to the final NO{sub 2}{sup -} + N{sub 2}O products, the former isomer is stable toward this decomposition but its formation is reversible with the homolysis equilibrium constant Khom = 2.2 - 10{sup -7} M. Collectively, these results demonstrate that advanced theoretical modeling can be of significant benefit in structural and mechanistic analysis of UV spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Strain Field Analysis in Electronic Components by ESPI: Bad Thermal Contact and Damage Evaluation

Designing electronic components and devices is a complex task that must include also considerations about thermo-mechanical behavior of the component itself. This aspect, in fact, can affect the reliability of the device as a consequence of the thermal stresses that are introduced in the component while it is working. Stress concentration can arise, in fact, due to different thermal expansion coefficients of the materials involved. Determining the thermo-mechanical response by numerically methods is not simple and not always possible so that experimental methods are preferable. In this paper, specifically, the electronic speckle pattern interferometry technique was adopted to measure full-field strain of the component during exercise. By using an optical technique it is possible to get information about the behavior of the component without being in contact with the component itself so that the dissipation coefficient is not altered. The system was able to detect gradients of deformation in the component itself connected to the different distribution of internal current in the component. Moreover, it was observed, that the presence of bad thermal contact between the package and the heat sink can be revealed because it results in a different thermos-mechanical behavior of the component. Finally, a critical defect was introduced in the component and it was observed the way the presence of damage affects the in-plane displacement of the component. Very huge differences were observed leading to the consideration that this kind of approach could be conveniently adopted also as a damage detection tool.

42 ENGINEERING↗
DOE OSTI2019

Visualizing quantum phenomena at complex oxide interfaces: An atomic view from scanning transmission electron microscopy

Complex oxide interfaces have been one of the central focuses in condensed matter physics and material science. Over the past decade, aberration corrected scanning transmission electron microscopy and spectroscopy has proven to be invaluable to visualize and understand the emerging quantum phenomena at an interface. In this paper, we briefly review some recent progress in the utilization of electron microscopy to probe interfaces. Furthermore, we discuss several important challenges for electron microscopy to advance our understanding on interface phenomena, from the perspective of variable temperature, magnetism, electron energy loss spectroscopy analysis, electronic symmetry, and defects probing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Analysis of electronic structure of amorphous InGaZnO/SiO{sub 2} interface by angle-resolved X-ray photoelectron spectroscopy

The electronic structures of amorphous indium gallium zinc oxide (a-IGZO) on a SiO{sub 2} layers before and after annealing were observed by constant final state X-ray photoelectron spectroscopy (CFS-XPS) and X-ray adsorption near-edge structure spectroscopy (XANES). From the results of angle-resolved CFS-XPS, the change in the electronic state was clearly observed in the a-IGZO bulk rather than in the a-IGZO/SiO{sub 2} interface. This suggests that the electronic structures of the a-IGZO bulk strongly affected the thin-film transistor characteristics. The results of XANES indicated an increase in the number of tail states upon atmospheric annealing (AT). We consider that the increase in the number of tail states decreased the channel mobility of AT samples.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Quantitative analysis of electron energy loss spectra and modelling of optical properties of multilayer systems for extreme ultraviolet radiation regime

Ruthenium capped multilayer coatings for use in the extreme ultraviolet (EUV) radiation regime have manifold applications in science and industry. Although the Ru cap shall protect the reflecting multilayers, the surface of the heterostructures suffers from contamination issues and surface degradation. In order to get a better understanding of the effects of these impurities on the optical parameters, reflection electron energy loss spectroscopy (REELS) measurements of contaminated and H cleaned Ru multilayer coatings were taken at various primary electron beam energies. Experiments conducted at low primary beam energies between 100 eV and 1000 eV are very surface sensitive due to the short inelastic mean free path of the electrons in this energy range. Therefore, influences of the surface condition on the above mentioned characteristics can be appraised. In this paper, it can be shown that carbon and oxide impurities on the mirror surface decrease the transmission of the Ru cap by about 0.75% and the overall reflectance of the device is impaired as the main share of the non-transmitted EUV light is absorbed in the contamination layer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Origin of electrons emitted into vacuum from InGaN light emitting diodes

The mechanism responsible for efficiency droop in InGaN light-emitting diodes (LEDs) has long been elusive due to indirect measurement techniques used for its identification. Auger recombination is unique among proposed efficiency droop mechanisms, in that it is the only mechanism capable of generating hot carriers. In a previous study [J. Iveland et al., Phys. Rev. Lett. 110, 177406 (2013)], we performed electron energy analysis of electrons emitted into vacuum from a forward biased InGaN LED that had been brought into negative electron affinity by cesiation. Three peaks were observed in the energy spectrum of vacuum emitted electrons. In this Letter, we unambiguously identify the origin of the peaks. The two higher energy peaks correspond to accumulation of electrons transported to the surface in the bulk Γ and side L conduction band valleys. The L-valley peak is a direct signature of a hot Auger electron population. The lower energy peak results from surface photoemission induced by the internal LED light emitted from the InGaN quantum wells. Two control experiments were performed. In the first, a simple GaN pn junction generated only a single Γ peak in electroemission. In the second, selective detection of the photoemission from an LED under modulated light excitation and DC electrical injection confirms that only the low energy peak is photogenerated and that LED light is incapable of generating Γ or L-valley peaks, the latter only occurring due to the Auger effect in the LED active region.

42 ENGINEERING↗