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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Preservation of high-pressure volatiles in nanostructured diamond capsules

High pressure induces dramatic changes and novel phenomena in condensed volatiles(1,2) that are usually not preserved after recovery from pressure vessels. In this study we report a process that pressurizes volatiles into nanopores of type 1 glassy carbon precursors, converts glassy carbon into nanocrystalline diamond by heating and synthesizes free-standing nanostructured diamond capsules (NDCs) capable of permanently preserving volatiles at high pressures, even after release back to ambient conditions for various vacuum-based diagnostic probes including electron microscopy. As a demonstration, we perform a comprehensive study of a high-pressure argon sample preserved in NDCs. Synchrotron X-ray diffraction and high-resolution transmission electron microscopy show nanometre-sized argon crystals at around 22.0 gigapascals embedded in nanocrystalline diamond, energy-dispersive X-ray spectroscopy provides quantitative compositional analysis and electron energy-loss spectroscopy details the chemical bonding nature of high-pressure argon. The preserved pressure of the argon sample inside NDCs can be tuned by controlling NDC synthesis pressure. To test the general applicability of the NDC process, we show that high-pressure neon can also be trapped in NDCs and that type 2 glassy carbon can be used as the precursor container material. Additional experiments on other volatiles and carbon allotropes open the possibility of bringing high-pressure explorations on a par with mainstream condensed-matter investigations and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Comparative analysis of the physicochemical characteristics of SiO{sub 2} aerogels prepared by drying under subcritical and supercritical conditions

SiO{sub 2}-based aerogels have been produced be removing a solvent (ethanol or hexafluoroisopropanol) from lyogels both above and below the critical temperature of the alcohols (in the range 210–260 and 160–220°C, respectively). The resultant materials have been characterized by low-temperature nitrogen adsorption measurements, X-ray diffraction, thermal analysis, scanning electron microscopy, X-ray microanalysis, and small-angle and ultrasmall-angle neutron scattering. The results demonstrate that removing the solvent 20–30°C below the critical temperature of the solvent yields silica that is characterized by higher specific porosity and has the same or a larger specific surface area in comparison with the aerogels produced by drying under supercritical conditions. The nature of the solvent used and the solvent removal temperature influence the size and aggregation behavior of primary clusters and the cluster aggregate size in the aerogels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Analysis of Dust Samples Collected from an Inland ISFSI Site (Site A)

In September of 2020, dust samples were collected from the surface of spent nuclear fuel (SNF) dry storage canisters during an inspection at an inland Independent Spent Fuel Storage Installation. The purpose of the sampling was to assess the composition and abundance of the soluble salts present on the canister surface, information which provides a metric for potential corrosion risks. The samples were delivered to Sandia National laboratories for analysis. At Sandia, the soluble salts were leached from the dust and quantified by ion chromatography. In addition, subsamples of the dust were taken for scanning electron microscope analysis to determine the texture and mineralogy of the dust and salts. The results of those analyses are presented in this report.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Exploring cryo-electron microscopy with molecular dynamics

Single particle analysis cryo-electron microscopy (EM) and molecular dynamics (MD) have been complimentary methods since cryo-EM was first applied to the field of structural biology. The relationship started by biasing structural models to fit low-resolution cryo-EM maps of large macromolecular complexes not amenable to crystallization. The connection between cryo-EM and MD evolved as cryo-EM maps improved in resolution, allowing advanced sampling algorithms to simultaneously refine backbone and sidechains. Moving beyond a single static snapshot, modern inferencing approaches integrate cryo-EM and MD to generate structural ensembles from cryo-EM map data or directly from the particle images themselves. We summarize the recent history of MD innovations in the area of cryo-EM modeling. The merits for the myriad of MD based cryo-EM modeling methods are discussed, as well as, the discoveries that were made possible by the integration of molecular modeling with cryo-EM. Lastly, current challenges and potential opportunities are reviewed.

Biochemistry & Molecular Biology↗
DOE OSTI2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here, in this study, we train an architecture of hierarchical random forest models capable of predicting the crystal system, space group, and lattice parameters from one or more unknown two-dimensional electron diffraction patterns. Our initial model correctly identifies the crystal system of a simulated electron diffraction pattern from a 20-nm-thick specimen of arbitrary orientation 67% of the time. We achieve a topline accuracy of 79% when aggregating predictions from ten patterns of the same material but different zone axes. The space group and lattice predictions range from 70% to 90% accuracy and median errors of 0.01-0.5Å, respectively, for cubic, hexagonal, trigonal, and tetragonal crystal systems while being less reliable on orthorhombic and monoclinic systems. We apply this architecture to a four-dimensional scanning transmission electron microscopy scan of gold nanoparticles, where it accurately predicts the crystal structure and lattice constants. These random forest models can be used to significantly accelerate the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures. Additionally, due to the speed of inference, these models could be integrated into live transmission electron microscopy experiments, allowing real-Time labeling of a specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Superparamagnetic Properties and Significant Applications of Iron Oxide Nanoparticles for Astonishing Efficacy—a Review

This paper reviewed the comprehensive literature survey on the physical, chemical, and the catalytic properties and applications of iron oxide nanoparticles. In recent years, iron oxide has made a versatile progress due to its outstanding magnetic property. The average crystallite size was reported in previous literatures in the range of 10–45 nm using Scherrer’s formula. The powder morphology was found to deliberate quasi-spherical and predominantly spherical shape. The specific surface area as measured by N{sub 2} adsorption BET isotherm was reported in the range of 17.6–26.21 m{sup 2}/g. Depending on the synthesis pathway there was, an inverse or normal spinel structure could be achieved. X-ray diffraction analysis revealed the crystallite size in the range between 8 and 42 nm. Fourier transform infrared spectroscopy reported the changes in functional group, stretching vibrations in the iron oxide nanoparticles. Scanning electron microscopy analysis showed most of Fe{sub 3}O{sub 4} nanoparticles were in spherical morphology with the particle size range between 10 and 26 nm. Vibrating sample magnetometer reported the magnetization value for Fe{sub 3}O{sub 4} nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2017

Surface defects on the Gd{sub 2}Zr{sub 2}O{sub 7} oxide films grown on textured NiW technical substrates by chemical solution method

Epitaxial growth of oxide thin films has attracted much interest because of their broad applications in various fields. In this study, we investigated the microstructure of textured Gd{sub 2}Zr{sub 2}O{sub 7} films grown on (001)〈100〉 orientated NiW alloy substrates by a chemical solution deposition (CSD) method. The aging effect of precursor solution on defect formation was thoroughly investigated. A slight difference was observed between the as-obtained and aged precursor solutions with respect to the phase purity and global texture of films prepared using these solutions. However, the surface morphologies are different, i.e., some regular-shaped regions (mainly hexagonal or dodecagonal) were observed on the film prepared using the as-obtained precursor, whereas the film prepared using the aged precursor exhibits a homogeneous structure. Electron backscatter diffraction and scanning electron microscopy analyses showed that the Gd{sub 2}Zr{sub 2}O{sub 7} grains present within the regular-shaped regions are polycrystalline, whereas those present in the surrounding are epitaxial. Some polycrystalline regions ranging from several micrometers to several tens of micrometers grew across the NiW grain boundaries underneath. To understand this phenomenon, the properties of the precursors and corresponding xerogel were studied by Fourier transform infrared spectroscopy and coupled thermogravimetry/differential thermal analysis. The results showed that both the solutions mainly contain small Gd−Zr−O clusters obtained by the reaction of zirconium acetylacetonate with propionic acid during the precursor synthesis. The regular-shaped regions were probably formed by large Gd−Zr−O frameworks with a metastable structure in the solution with limited aging time. This study demonstrates the importance of the precise control of chemical reaction path to enhance the stability and homogeneity of the precursors of the CSD route. - Highlights: •We investigate microstructure of Gd{sub 2}Zr{sub 2}O{sub 7} films grown by a chemical solution route. •The aging effect of precursor solution on formation of surface defect was thoroughly studied. •Gd−Zr−O clusters are present in the precursor solutions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

libwfa: Wavefunction analysis tools for excited and open‐shell electronic states

Abstract An open‐source software library for wavefunction analysis, libwfa, provides a comprehensive and flexible toolbox for post‐processing excited‐state calculations, featuring a hierarchy of interconnected visual and quantitative analysis methods. These tools afford compact graphical representations of various excited‐state processes, provide detailed insight into electronic structure, and are suitable for automated processing of large data sets. The analysis is based on reduced quantities, such as state and transition density matrices (DMs), and allows one to distill simple molecular orbital pictures of physical phenomena from intricate correlated wavefunctions. The implemented descriptors provide a rigorous link between many‐body wavefunctions and intuitive physical and chemical models, for example, exciton binding, double excitations, orbital relaxation, and polyradical character. A broad range of quantum‐chemical methods is interfaced with libwfa via a uniform interface layer in the form of DMs. This contribution reviews the structure of libwfa and highlights its capabilities by several representative use cases. This article is categorized under: Software > Quantum Chemistry Theoretical and Physical Chemistry > Spectroscopy

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

Microstructure and Phase Composition of Ni-Based Alloy Obtained by High-Speed Direct Laser Deposition

Phase composition and structural features of nickel-based alloy EP741 obtained by high-speed direct laser deposition were discussed in the paper. The technology of high-speed direct laser deposition has been successfully applied during the formation of samples with the various operating parameters of the experimental device. The laser power was between 450 and 1200 W, the scanning speed was 1.2 mm/s, the powder feed rate was 45 g/min, and the laser beam diameter was 1.2 mm. The structure and phase composition of the initial material and as-deposited samples were studied using optical and scanning electron microscopy, x-ray analysis and transmission electron microscopy. The investigation has shown that spherical particles of powder (EP741) can be used to form products by additive manufacturing with the presence of additional heat treatment, since almost all the as-deposited samples obtained do not contain cracks, and large volume of pores was observed only in the sample obtained with the power of 450 W. In addition, the phase composition of the as-deposited samples showed a high content of precipitating phase Ni{sub 3}(Al, Ti) in matrix, which is coherent to the solid solution based on nickel. In theory, the presence of Ni{sub 3}(Al, Ti) phase corresponds to the heat-treated nickel-base alloy obtained by standard methods of processing.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of Preheating and Water Cooling on the Performance of Friction-Stir-Welded Aviation-Grade Aluminum Alloy Joints

This paper examined the effect of preheating and water cooling on the thermal, mechanical, metallurgical, and texture properties of friction-stir-welded AA6082. Joints are fabricated under different preheating (FSW-P) and water cooling (FSW-C) conditions. The experimental outcomes indicate that the preheating and water cooling enhance the mechanical properties of the joint. The maximum tensile strength of 295 MPa is obtained for FSW-P1. It is also observed that preheating has more impact on microhardness. Microstructural analysis using optical microscope and electron backscatter diffraction analysis indicated that FSW produced fine equiaxed grains in the nugget zone due to dynamic recrystallization. Texture analysis shows that finer grain grains are obtained under preheating and water cooling conditions. The minimum grain size of 5.3 µm is obtained under FSW-P1. X-ray diffraction analysis shows that Mg{sub 2}Si phase in nugget zone that is an indication of dissolution and formation of strengthening precipitates. Fracture analysis indicates that preheating also improves the ductility of the joint.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Study on dielectric behavior and harvesting properties of new Ba0.5Sr0.4Ca0.1TiO3/poly(ether imide) composite films

Highlights: • 1% Nb{sub 2}O{sub 5} doped Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} particles (BST) were prepared and characterized. • BST/poly(ether imide) composite films were prepared. • The composite films were flexible and exhibited high thermal stability. • The dielectric constant values of the films increased by introducing BST particles. • The films exhibit the ability to generate electrical energy from mechanical one. - Abstract: Barium strontium titanate particles with composition of Ba{sub 0.5}Sr{sub 0.4}Ca{sub 0.1}TiO{sub 3} were prepared by sol-gel method and doped with 1% Nb{sub 2}O{sub 5}. Poly(ether imide) composite films were obtained by mixing particles into a poly(amic acid) solution and casting onto glass plates followed by thermal treatment. The films were investigated by Fourier transform of infrared spectroscopy, thermogravimetric analysis, scanning electron microscopy and broadband dielectric spectroscopy. They exhibited good thermal stability having the initial decomposition temperature above 773 K. The dielectric constant was in the range of 3.08–4.17 (room temperature and 1 kHz), and the dielectric loss maintained low values over a large interval of frequency and temperature. The subglass transitions γ and β, the α-relaxation corresponding to the glass transition and the conductivity process of the composite films were evidenced and correlated with the particle content. The ability to generate electrical energy on mechanical impulse was also evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

The effects of carbonaceous inclusions and their distributions on dynamic failure processes in boron carbide ceramics

Commercially available boron carbide ceramics typically have heterogeneous microstructures that contain distributions of processing-induced inclusions. The inclusions that are rich in carbon (i.e., carbonaceous) govern the underlying mechanisms of brittle fracture through wing crack formation, and thus dictate the mechanical response of the ceramic. In this study, we investigate the dynamic failure of five boron carbide ceramic materials with different inclusion populations. All of the materials were prepared by hot-pressing; four of these boron carbides contained different sizes and concentrations of carbonaceous inclusions, while one contained no carbonaceous inclusions. The heterogeneity distributions were characterized in some detail for statistical analysis using scanning electron microscopy and quantitative image analysis. A modified compression Kolsky bar setup with in situ ultra-high-speed microscopic imaging (10 million frames per second) was then used to study the influence of the inclusion distributions on the dynamic failure processes in these materials, at nominal high strain rates of 10 2 -10 3 s -1 . The in situ ultra-high-speed microscopy highlighted the link between micro and macroscale failure processes and demonstrated that the carbonaceous inclusions are indeed the preferential sites for nucleation of wing cracks, as previously hypothesized based on post-mortem observations. The relative orientation of an inclusion with respect to the compression axis was shown to affect the likelihood that it would participate in crack nucleation. In conclusion, all of the ceramics were also found to have orientation-dependent peak compressive stress, regardless of the presence of carbonaceous inclusions, suggesting that grain orientation distributions are also important.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Covalent integration of polymers and porous organic frameworks

Covalent integration of polymers and porous organic frameworks (POFs), including metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and hydrogen-bonded organic frameworks (HOFs), represent a promising strategy for overcoming the existing limitations of traditional porous materials. This integration allows for the combination of the advantages of polymers, i.e., flexibility, processability and chemical versatility etc., and the superiority of POFs, like the structural integrity, tunable porosity and the high surface area, creating a type of hybrid materials. These resulting polymer-POF hybrid materials exhibit enhanced mechanical strength, chemical stability and functional diversity, thus opening up new opportunities for applications across a large variety of fields, such as gas separation, catalysis, biomedical applications, environmental remediation and energy storage. In this review, an overview of synthetic routes and strategies on how to covalently integrate different polymers with various POFs is discussed, especially with a particular focus on methods like polymerization within, on and among POF structures. To investigate the unique properties and functions of these resultant hybrid materials, the characterization techniques, including nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and scanning electron microscopy (SEM), gas adsorption analysis (BET) and computational modeling and machine learning, are also presented. The ability of polymer-POFs to manipulate the pore environments at the molecular level affords these materials a wide range of applications, providing a versatile platform for future advancements in material science. Looking forward, to fully realize the potential of these hybrid materials, the authors highlight the scalability, green synthesis methods, and potential for stimuli-responsive polymer-POF materials as critical areas for future research.

Hossain, Md Amjad↗
DOE OSTI2021

Development of liquid cells for high resolution imaging and chemical analysis in situ with Transmission Electron Microscopy

The development of liquid cells for transmission electron microscopy (TEM) have enabled breakthroughs in the study of nanoscale structural, morphological, or chemical changes during materials growth and applications [1]. The challenges of achieving high resolution imaging and chemical analysis through liquids often arise from the liquid cells being too thick. Making ultra-thin freestanding membranes and controlling the liquid thickness are some of the key attributes to the recent liquid cell developments.

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

Electronic parameters in cobalt-based perovskite-type oxides as descriptors for chemocatalytic reactions

Perovskite-type transition metal (TM) oxides are effective catalysts in oxidation and decomposition reactions. Yet, the effect of compositional variation on catalytic efficacy is not well understood. The present analysis of electronic characteristics of B-site substituted LaCoO3 derivatives via in situ X-ray absorption spectroscopy (XAS) establishes correlations of electronic parameters with reaction rates: TM t2g and eg orbital occupancy yield volcano-type or non-linear correlations with NO oxidation, CO oxidation and N2O decomposition rates. Covalent O 2p-TM 3d interaction, in ultra-high vacuum, is a linear descriptor for reaction rates in NO oxidation and CO oxidation, and for N2O decomposition rates in O2 presence. Covalency crucially determines the ability of the catalytically active sites to interact with surface species during the kinetically relevant step of the reaction. The nature of the kinetically relevant step and of surface species involved lead to the vast effect of XAS measurement conditions on the validity of correlations.

Science & Technology - Other Topics↗
DOE OSTI2018

Analysis of Plane-Parallel Electron Beam Propagation in Different Media by Numerical Simulation Methods

Simulation by the Monte Carlo method is widely used to calculate the character of ionizing radiation interaction with substance. A wide variety of programs based on the given method allows users to choose the most suitable package for solving computational problems. In turn, it is important to know exactly restrictions of numerical systems to avoid gross errors. Results of estimation of the feasibility of application of the program PCLab (Computer Laboratory, version 9.9) for numerical simulation of the electron energy distribution absorbed in beryllium, aluminum, gold, and water for industrial, research, and clinical beams are presented. The data obtained using programs ITS and Geant4 being the most popular software packages for solving the given problems and the program PCLab are presented in the graphic form. A comparison and an analysis of the results obtained demonstrate the feasibility of application of the program PCLab for simulation of the absorbed energy distribution and dose of electrons in various materials for energies in the range 1–20 MeV.

61 RADIATION PROTECTION AND DOSIMETRY↗