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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of Sr doping and external strain on relieving bottleneck of oxygen diffusion in La 2- x Sr x CuO 4-δ

In many complex oxides, the oxygen vacancy formation is a promising route to modify the material properties such as a superconductivity and an oxygen diffusivity. Cation substitutions and external strain have been utilized to control the concentration and diffusion of oxygen vacancies, but the mechanisms behind the controls are not fully understood. Using first-principles calculations, we find how Sr doping and external strain greatly enhances the diffusivity of oxygen vacancies in La 2-x Sr x CuO 4-δ (LSCO) in the atomic level. In hole-doped case (2x > δ), the formation energy of an apical vacancy in the LaO layer is larger than its equatorial counterpart by 0.2 eV that the bottleneck of diffusion process is for oxygen vacancies to escape equatorial sites. Such an energy difference can be reduced and even reversed by either small strain (< 1.5%) or short-range attraction between Sr and oxygen vacancy, and in turn, the oxygen diffusivity is greatly enhanced. For fully compensated hole case (2x ≦ δ), the formation energy of an apical vacancy becomes too high that most oxygen vacancies cannot move but would be trapped at equatorial sites. From our electronic structure analysis, we found that the contrasting change in the formation energy by Sr doping and external strain is originated from the different localization natures of electron carrier from both types of oxygen vacancies.

25 ENERGY STORAGE↗
DOE OSTI2025

Scanning Transmission Electron Microscopy–Atom Probe Tomography Correlative Analysis for the Characterization of Solute-defect Interactions

Atom probe tomography (APT) and (scanning) transmission electron microscopy ((S)TEM) are complementary techniques that provide spatially resolved chemical and structural information at the atomic scale. Here, in this study, we employ two different STEM/APT correlative analysis methods to investigate Cr segregation at dislocation loops in ultra-high purity Fe–Cr alloys. APT needles for the correlative analysis were extracted either from bulk material or from thinned TEM lamellae. STEM analysis was used to determine the Burgers vectors of ion-irradiation-induced dislocation loops, while APT reconstruction of the same region revealed the Cr segregation to these loops. We extended the g•b = 0 invisibility criterion of dislocation loops from TEM mode in a lamella to STEM mode in a needle-shaped specimen. STEM and APT analysis on the same needle provide straightforward correlative analysis, although it is limited by a small observation volume. In contrast, iterative STEM analysis of TEM lamellae, followed by the selective extraction of specific regions of interest for APT analysis, expands the observation area by up to 100 times but requires additional time-consuming steps for APT needle extraction from the lamellae.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Ionic ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) stabilized by the covalent Si–N bonding: First-principles calculations

The structural, elastic and electronic properties of LiSi{sub 2}N{sub 3} and its substitutions by Na, K and Rb were investigated through first-principles computations. The expansion of lattice parameters of ASi{sub 2}N{sub 3} from Li, Na, K to Rb is found to be determined by the bond angle of Si–N1–Si, which suggests a possible way to improve the lithium ionic conductivity by substitutions. ASi{sub 2}N{sub 3} (A=Li, Na, K and Rb) shows the similar elastic behaviors, while the electronic band gap gradually decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. Interestingly, the analysis of electronic structure, crystal orbital Hamiltonian populations and Bader charges shows that the covalence of Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3} phase. Among ASi{sub 2}N{sub 3} phases, there is a relatively high ionicity in NaSi{sub 2}N{sub 3}; the Si–N bond strength in [Si{sub 2}N{sub 3}]{sup −} net for KSi{sub 2}N{sub 3} and RbSi{sub 2}N{sub 3} is comparable to LiSi{sub 2}N{sub 3}, but stronger than NaSi{sub 2}N{sub 3}. - Graphic abstract: Universal trend of structural and electronic properties in alkaline metal silicon nitrides, ASi{sub 2}N{sub 3}, A=Li, Na, K and Rb. - Highlights: • Trend in structure, electronic and mechanical properties of ASi{sub 2}N{sub 3} (A=Li-Rb) were predicted. • Lattice expansion of ASi{sub 2}N{sub 3} induced by the bond angle of Si–N1–Si was found. • Calculated band gap decreases from 5.1 to 3.4 eV from LiSi{sub 2}N{sub 3} to RbSi{sub 2}N{sub 3}. • Covalent Si–N bonding is critical for the stability of ASi{sub 2}N{sub 3}.

36 MATERIALS SCIENCE↗
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↗
NASA NTRS1979

Weight Saving Technology

The airplane shown below is the Beech Super King Air, an executive transport built by Beech Aircraft corporation, Wichita, Kansas. Its development was aided by the NASA computer program known as NASTRAN(Registered TradeMark) (NASA Structural Analysis), which electronically analyzes a computerized design and predicts how it will react to many different conditions of stress and strain. In this instance the program was employed in analysis of the airplane's structure and engine mounts. NASTRAN was similarly used in development of other Beech planes, such as the T-34C military trainer and the new single-engine Skipper light-plane, which is making its debut this year. At its Boulder, Colorado facility, Beech has used NASTRAN in analysis of fuel tanks for space vehicles. The company reports it has achieved cost savings and improved its design/analysis capabilities through use of the NASA program. NASTRAN and other government-generated computer programs are made available to industry through NASA's Computer Software Management and Information Center (COSMIC)(Registered TradeMark) at the University of Georgia.

Source record↗
NASA NTRS1973

Optical and chemical analysis of iron in Luna 20 plagioclase.

Review of analytical data on the iron content of Luna 20 anorthitic plagioclase, obtained by a highly sensitive technique for measuring polarized absorption related to crystal-field splittings and by automated electron microprobe analysis of oriented single crystals. The iron content is found to range from a few hundredths to a few tenths of a weight per cent from crystal to crystal. The optical and chemical properties of the iron appear to be caused by postcrystallization migration and exsolution. Postcrystallization effects may obscure evidence of the original oxidation state and iron concentration of these crystals.

Bell, P. M.↗
NASA NTRS1998

Analysis of Phase Separation in Czochralski Grown Single Crystal Ilmenite

Ilmenite (FeTiOs) is a wide bandgap semiconductor with an energy gap of 2.58 eV. Ilmenite has properties suited for radiation tolerant applications, as well as a variety of other electronic applications. Single crystal ilmenite has been grown from the melt using the Czochralski method. Growth conditions have a profound effect on the microstructure of the samples. Here we present data from a variety of analytical techniques which indicate that some grown crystals exhibit distinct phase separation during growth. This phase separation is apparent for both post-growth annealed and unannealed samples. Under optical microscopy, there appear two distinct areas forming a matrix with an array of dots on order of 5 pm diameter. While appearing bright in the optical micrograph, atomic force microscope (AFM) shows the dots to be shallow pits on the surface. Magnetic force microscope (MFM) shows the dots to be magnetic. Phase identification via electron microprobe analysis (EMPA) indicates two major phases in the unannealed samples and four in the annealed samples, where the dots appear to be almost pure iron. This is consistent with micrographs taken with a scanning probe microscope used in the magnetic force mode. Samples that do not exhibit the phase separation have little or no discernible magnetic structure detectable by the MFM.

Wilkins, R.↗
NASA NTRS2017

Total Dose Survivability of Hubble Electronic Components

A total dose analysis for exposure of electronic parts at the box level is presented for the Hubble Space Telescope. This was done using solid angle sectoring/3-dimensional ray trace and Monte Carlo radiation transport simulations. Results are discussed in terms of parts that are potential total dose concerns.

Monte Carlo radiation transport simulation↗
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↗