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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

XFEL Microcrystallography of Self-Assembling Silver n -Alkanethiolates

New synthetic hybrid materials and their increasing complexity have placed growing demands on crystal growth for single-crystal X-ray diffraction analysis. Unfortunately, not all chemical systems are conducive to the isolation of single crystals for traditional characterization. Here, small-molecule serial femtosecond crystallography (smSFX) at atomic resolution (0.833 Å) is employed to characterize microcrystalline silver n-alkanethiolates with various alkyl chain lengths at X-ray free electron laser facilities, resolving long-standing controversies regarding the atomic connectivity and odd–even effects of layer stacking. smSFX provides high-quality crystal structures directly from the powder of the true unknowns, a capability that is particularly useful for systems having notoriously small or defective crystals. We present crystal structures of silver n-butanethiolate (C4), silver n-hexanethiolate (C6), and silver n-nonanethiolate (C9). We show that an odd–even effect originates from the orientation of the terminal methyl group and its role in packing efficiency. We also propose a secondary odd–even effect involving multiple mosaic blocks in the crystals containing even-numbered chains, identified by selected-area electron diffraction measurements. Finally, we conclude with a discussion of the merits of the synthetic preparation for the preparation of microdiffraction specimens and compare the long-range order in these crystals to that of self-assembled monolayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2013

A System for Measuring the Sway of the Vehicle Assembly Building

A system was developed to measure the sway of the Vehicle Assembly Building (VAB) at Kennedy Space Center. This system was installed in the VAB and gathered more than one total year of data. The building movement was correlated with measurements provided by three wind towers in order to determine the maximum deflection of the building during high-wind events. The VAB owners were in the process of obtaining new platforms for use in assembling very tall rockets when analysis of the VAB showed that a high wind could move the building sufficiently that an upper platform might impact a rocket. The problem arises because safety requires a relatively small gap between the platform and the rocket, while a large enough gap is needed to ensure that stacking tolerances prevent contact between the rocket and the platform. This only leaves an inch or two (approximately 2 to 5 cm) of total clearance, so when the analysis showed that more than a couple of inches of motion could occur in a high wind, there was a potential for damaging the rocket. The KSC Applied Physics Laboratory was asked to install a system in the VAB that could measure the motion of the building in high winds to determine the actual building sway. The motion of the VAB roof under wind load was measured optically, and under analysis, it was determined that a relatively large-aperture optical system would be required to reduce diffraction effects to less than a small fraction of an inch (approximately mm) at a distance of 500 ft (≈150 m). A 10-in. (approximately 250 mm) telescope was placed on the floor of the building, looking at the ceiling. On the ceiling, a flat plate with three white LEDs was mounted in an "L" shape, such that the telescope was essentially looking at three stars. Software was written to track the motion of these three points using an image processing system. This provided a better than 1/10-in. (approximately 2.5-mm) 2D measurement faster than once a second. Data was downloaded once a month for comparison with the wind tower data. The system was fully operational and provided enough data to show that the VAB will only move 1 in. (approximately 2.5 cm) at the ceiling under 70-knot winds. Adjustable platforms are not required.

Youngquist, Robert↗
NASA NTRS1999

Convex Diffraction Grating Imaging Spectrometer

A 1:1 Offner mirror system for imaging off-axis objects is modified by replacing a concave spherical primary mirror that is concentric with a convex secondary mirror with two concave spherical mirrors M1 and M2 of the same or different radii positioned with their respective distances d1 and d2 from a concentric convex spherical diffraction grating having its grooves parallel to the entrance slit of the spectrometer which replaces the convex secondary mirror. By adjusting their distances d1 and d2 and their respective angles of reflection alpha and beta, defined as the respective angles between their incident and reflected rays, all aberrations are corrected without the need to increase the spectrometer size for a given entrance slit size to reduce astigmatism, thus allowing the imaging spectrometer volume to be less for a given application than would be possible with conventional imaging spectrometers and still give excellent spatial and spectral imaging of the slit image spectra over the focal plane.

Chrisp, Michael P.↗
NASA NTRS1996

Microbial Diffraction Gratings as Optical Detectors for Heavy Metal Pollutants

As a significant industrial pollutant, cadmium is implicated as the cause of itai-itai disease. For biological detection of cadmium toxicity, an assay device has been developed using the motile response of the protozoa species, Tetrahymena pyriformis. This mobile protozoa measures 50 microns in diameter, swims at 10 body lengths per second, and aggregates into macroscopically visible patterns at high organism concentrations. The assay demonstrates a Cd(+2) sensitivity better than 1 micro-M and a toxicity threshold to 5 micro-M, thus encouraging the study of these microbial cultures as viable pollution detectors. Using two-dimensional diffraction patterns within a Tetrahymena culture, the scattered light intensity varies with different organism densities (population counts). The resulting density profile correlates strongly with the toxic effects at very low dosages for cadmium (less than 5 ppm) and then for poison protection directly (with nickel and copper antagonists competing with cadmium absorption). In particular, copper dosages as low as 0.1-0.5 mM Cu have shown protective antagonism against cadmium, have enhanced density variability for cultures containing 1 mM Cd(+2) and therefore have demonstrated the sensitivity of the optical detection system. In this way, such microbial diffraction patterns give a responsive optical measure of biological culture changes and toxicity determination in aqueous samples of heavy metals and industrial pollutants.

Noever, David↗
NASA NTRS1993

Diffraction analysis of frequency selective reflector antennas

In this paper, a unified computational technique is presented which allows the incorporation of the curved frequency-selective surface (FSS) geometry in the computation of the reflector antenna radiation pattern. The scattered fields from an illuminated FSS reflector are formalized using Huygens' principle in such a way that the 'reflecting' and the 'transparent' FSS subreflector cases are treated identically and the thickness of the FSS subreflector remains arbitrary. The analysis utilizes local surface coordinates to describe the reflection/transmission matrices of the FSS subreflector where it is assumed that these matrices are available. In most cases one may use the local tangent plane for approximating the plane of the FSS in the local coordinate surface of the reflector. The paper demonstrates how the local curved coordinate system can be introduced in the diffraction modeling of FSS reflectors and its importance in accurately predicting the side-lobe and crosspolarization levels. Results of numerical simulations are presented for several FSS subreflector configurations.

Rahmat-Samii, Yahya↗
NASA NTRS1985

Focal plane optics in far-infrared and submillimeter astronomy

The construction of airborne observatories, high mountain-top observatories, and space observatories designed especially for infrared and submillimeter astronomy has opened fields of research requiring new optical techniques. A typical far-IR photometric study involves measurement of a continuum spectrum in several passbands between approx 30 microns and 1000 microns and diffraction-limited mapping of the source. At these wavelengths, diffraction effects strongly influence the design of the field optics systems which couple the incoming flux to the radiation sensors (cold bolometers). The Airy diffraction disk for a typical telescope at submillimeter wavelengths approx 100 microns-1000 microns is many millimeters in diameter; the size of the field stop must be comparable. The dilute radiation at the stop is fed through a Winston nonimaging concentrator to a small cavity containing the bolometer. The purpose of this paper is to review the principles and techniques of infrared field optics systems, including spectral filters, concentrators, cavities, and bolometers (as optical elements), with emphasis on photometric systems for wavelengths longer than 60 microns.

Hildebrand, R. H.↗
NASA NTRS1986

Focal plane optics in far-infrared and submillimeter astronomy

The construction of airborne observatories, high mountain-top observatories, and space observatories designed especially for infrared and submillimeter astronomy has opened fields of research requiring new optical techniques. A typical far-IR photometric study involves measurement of a continuum spectrum in several passbands between approx 30 microns and 1000 microns and diffraction-limited mapping of the source. At these wavelengths, diffraction effects strongly influence the design of the field optics systems which couple the incoming flux to the radiation sensors (cold bolometers). The Airy diffraction disk for a typical telescope at submillimeter wavelengths approx 100 microns-1000 microns is many millimeters in diameter; the size of the field stop must be comparable. The dilute radiation at the stop is fed through a Winston nonimaging concentrator to a small cavity containing the bolometer. The purpose of this paper is to review the principles and techniques of infrared field optics systems, including spectral filters, concentrators, cavities, and bolometers (as optical elements), with emphasis on photometric systems for wavelengths longer than 60 microns.

Hildebrand, R. H.↗
NASA NTRS1993

Asymmetric three-beam binary optic grating

Binary and diffractive optical components are finding many applications in optical systems and integrated optical devices. A recent application required the development of a two-dimensional diffraction grating to perform an asymmetric, three-beam fanout. In this paper, techniques are presented for the design of arbitrary fanout grating devices. Modeling and optimization processes are demonstrated for the three-beam grating. The counter-intuitive results of the initial design are discussed, and experimental data verifying performance are presented.

Kathman, Alan D.↗
NASA NTRS2008

The Mask Designs for Space Interferometer Mission (SIM)

The Space Interferometer Mission (SIM) consists of three interferometers (science, guide1, and guide2) and two optical paths (metrology and starlight). The system requirements for each interferometer/optical path combination are different and sometimes work against each other. A diffraction model is developed to design and optimize various masks to simultaneously meet the system requirements of three interferometers. In this paper, the details of this diffraction model will be described first. Later, the mask design for each interferometer will be presented to demonstrate the system performance compliance. In the end, a tolerance sensitivity study on the geometrical dimension, shape, and the alignment of these masks will be discussed.

Diffraction↗
DOE OSTI2020

Structural disorder, sublattice melting, and thermo-elastic properties of anti-perovskite Li 3 OBr under high pressure and temperature

Here, in situ synchrotron x-ray diffraction experiments were conducted in the system Li-O-Br at pressures up to 6.5 GPa and temperatures up to the melting points. The thermal equation of state determined from the P–V–T measurements indicates that crystalline anti-perovskite Li 3 OBr exhibits similar thermo-elastic properties to common salts. At temperatures that are 50–75 °C below the crystal melting, a pre-melting behavior was inferred based on weakened Bragg intensity and a substantial increase in the diffuse scattering. Concurrent with the onset of pre-melting, an anomalous increase in the lattice volume was observed and is interpreted as anion sublattice disorder. These findings support previous ab initio molecular dynamics simulations based on a simple anion interchange mechanism, indicating that structural disorder below crystal melting temperature can be a main driving force for Li-sublattice melting and superionic transition in the Li 3 OBr anti-perovskite.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2020

Structural, electronic, and magnetic properties of nearly ideal J eff = 1/2 iridium halides

Heavy transition metal magnets with J e f f = 1 2 electronic ground states have attracted recent interest due to their penchant for hosting new classes of quantum spin liquids and superconductors. Unfortunately, model systems with ideal J e f f = 1 2 states are scarce due to the importance of noncubic local distortions in most candidate materials. In this work, we identify a family of iridium halide systems [i.e., K 2 Ir Cl 6 , K 2 Ir Br 6 , ( NH 4 ) 2 Ir Cl 6 , and Na 2 Ir Cl 6 · 6 ( H 2 O ) ] with Ir 4 + electronic ground states exhibiting extremely small deviations from the ideal J e f f = 1 2 limit. We also find ordered magnetic ground states for the three anhydrous systems, with single-crystal neutron diffraction on K 2 Ir Br 6 revealing type-I antiferromagnetism. This spin configuration is consistent with expectations for significant Kitaev exchange in a face-centered-cubic magnet. This work establishes that incorporating isolated Ir X 6 octahedra in materials, where X is a halogen ion with a low electronegativity, is an effective design principle for realizing unprecedented proximity to the pure J e f f = 1 2 state. However, at the same time, we highlight undeniable deviations from this ideal state, even in clean materials with ideal Ir X 6 octahedra as inferred from the global cubic crystal structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Toward nonthermal control of excited quantum materials: framework and investigations by ultrafast electron scattering and imaging

Quantum material systems upon applying ultrashort laser pulses provide a rich platform to access excited material phases and their transformations that are not entirely like their equilibrium counterparts. The addressability and potential controls of metastable or long-trapped out-of-equilibrium phases have motivated interests both for the purposes of understanding the nonequilibrium physics and advancing the quantum technologies. Thus far, the dynamical spectroscopic probes eminently focus on microscopic electronic and phonon responses. For characterizing the long-range dynamics, such as order parameter fields and fluctuation effects, the ultrafast scattering probes offer direct sensitivity. Bridging the connections between the microscopic dynamics and macroscopic responses is central toward establishing the nonequilibrium physics behind the light-induced phases. Here, we present a path toward such understanding by cross-examining the structure factors associated with different dynamical states obtained from ultrafast electron scattering, imaging, and modeling. We give the basic theoretical framework on describing the non-equilibrium scattering problems and briefly describe how such framework relates to the out-of-equilibrium phenomena. We give effective models outlining the emergences of nonthermal critical points, hidden phases, and non-equilibrium relaxational responses from vacuum-suspended rare-earth tritellurides, tantalum disulfides thin films, and vanadium dioxide nanocrystalline materials upon light excitations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1969

The lanthanum-rhodium system.

La-Rh system study by powder X ray diffraction, metallographic and differential thermal analysis, constructing equilibrium diagram and determining crystal structure data

Raman, A.↗