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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 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A simple technique to classify diffraction data from dynamic proteins according to individual polymorphs

One often observes small but measurable differences in the diffraction data measured from different crystals of a single protein. These differences might reflect structural differences in the protein and may reveal the natural dynamism of the molecule in solution. Partitioning these mixed-state data into single-state clusters is a critical step that could extract information about the dynamic behavior of proteins from hundreds or thousands of single-crystal data sets. Mixed-state data can be obtained deliberately (through intentional perturbation) or inadvertently (while attempting to measure highly redundant single-crystal data). To the extent that different states adopt different molecular structures, one expects to observe differences in the crystals; each of the polystates will create a polymorph of the crystals. After mixed-state diffraction data have been measured, deliberately or inadvertently, the challenge is to sort the data into clusters that may represent relevant biological polystates. Here, this problem is addressed using a simple multi-factor clustering approach that classifies each data set using independent observables, thereby assigning each data set to the correct location in conformational space. This procedure is illustrated using two independent observables, unit-cell parameters and intensities, to cluster mixed-state data from chymotrypsinogen (ChTg) crystals. It is observed that the data populate an arc of the reaction trajectory as ChTg is converted into chymotrypsin.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structure and Thermal Expansion of YSZ and La 2 Zr 2 O 7 Above 1500°C from Neutron Diffraction on Levitated Samples

High-temperature time-of-flight neutron diffraction experiments were performed in this paper on cubic yttria-stabilized zirconia (YSZ, 10 mol% YO 1.5 ) and lanthanum zirconate (LZ) prepared by laser melting. Three spheroids of each composition were aerodynamically levitated and rotated in argon flow and heated with a CO 2 laser. Unit cell, positional and atomic displacement parameters were obtained by Rietveld analysis. Below ~1650°C the mean thermal expansion coefficient (TEC) for YSZ is higher than for LZ (13 ± 1 vs. 10.3 ± 0.6) × 10 -6 /K. From ~1650°C to the onset of melting of LZ at ~2250°C, TEC for YSZ and LZ are similar and within (7 ± 2) × 10 -6 /K. LZ retains the pyrochlore structure up to the melting temperature with Zr coordination becoming closer to perfectly octahedral. Congruently melting LZ is La deficient. The occurrence of thermal disordering of oxygen sublattice (Bredig transition) in defect fluorite structure was deduced from the rise in YSZ TEC to ~25 × 10 -6 /K at 2350°C–2550°C with oxygen displacement parameters (U iso ) reaching 0.1 Å 2 , similar to behavior observed in UO 2 . Acquisition of powder-like high-temperature neutron diffraction data from solid-levitated samples is feasible and possible improvements are outlined. Finally, this methodology should be applicable to a wide range of materials for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In situ characterization of residual stress evolution during heat treatment of SiC/SiC ceramic matrix composites using high-energy X-ray diffraction

Volumetric strains were measured in silicon carbide/silicon carbide melt-infiltrated ceramic matrix composites (CMCs) at ambient and high temperatures using high-energy synchrotron X-ray diffraction (XRD). Both silicon and silicon carbide constituents were interrogated utilizing a broad spectrum of diffracting planes that would be largely inaccessible to common laboratory XRD equipment. Residual room-temperature principal strains in the melt-infiltrated silicon phase were found to be approximately 1100 mu epsilon in compression, corresponding to stresses of approximately 300 MPa using simplifying constitutive assumptions. Residual room-temperature principal strains in silicon carbide particles found throughout the matrix were approximately 500 mu epsilon in tension, corresponding to approximately 300 MPa. Residual strains were found to decrease considerably as temperatures increased from ambient temperature to 1250 degrees C. Additionally, residual strains returned to approximately preheat treatment values after cool-down to ambient temperature. Strain measurements in the silicon phase were found to be significantly affected by dissolved boron dopant levels causing contraction of the silicon lattice. This contraction must be accounted for in high-temperature experiments for accurate calculation of stresses in the silicon phase.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Evidence for phonon hardening in laser-excited gold using x-ray diffraction at a hard x-ray free electron laser

Studies of laser-heated materials on femtosecond timescales have shown that the interatomic potential can be perturbed at sufficiently high laser intensities. For gold, it has been postulated to undergo a strong stiffening leading to an increase of the phonon energies, known as phonon hardening. Despite efforts to investigate this behavior, only measurements at low absorbed energy density have been performed, for which the interpretation of the experimental data remains ambiguous. By using in situ single-shot x-ray diffraction at a hard x-ray free-electron laser, the evolution of diffraction line intensities of laser-excited Au to a higher energy density provides evidence for phonon hardening.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multiple origins of extra electron diffractions in fcc metals

Diffuse intensities in the electron diffraction patterns of concentrated face-centered cubic solid solutions have been widely attributed to chemical short-range order, although this connection has been recently questioned. This article explores the many nonordering origins of commonly reported features using a combination of experimental electron microscopy and multislice diffraction simulations, which suggest that diffuse intensities largely represent thermal and static displacement scattering. A number of observations may reflect additional contributions from planar defects, surface terminations incommensurate with bulk periodicity, or weaker dynamical effects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Visualizing the strong field–induced molecular breakup of C 60 via x-ray diffraction

Laser-driven dynamics in polyatomic molecules poses a complex many-body problem. Understanding intense light-matter interaction is crucial for steering intramolecular quantum dynamical processes. Here, we record time-resolved x-ray diffraction images of C 60 molecules during and after their interaction with intense near-infrared fields, giving direct access to structural changes of the molecules and their fragmentation in real time. Tuning the intensity of the excitation pulses, we uncover a transition from a weak-field regime of excited but stable molecules to a high-field regime dominated by Coulomb explosion. In the transition region, the molecules expand by up to 50% of their initial size within just 140 fs, with major fragmentation only setting in afterward. This work demonstrates that x-ray diffractive imaging is capable of retrieving time-resolved structural information of large molecules reshaped by intense laser fields. Laser-driven fragmentation is a first step toward observing molecular processes modified by laser fields of increasing intensity.

Schnorr, Kirsten [Paul Scherrer Inst. (PSI), Villi↗
DOE OSTI2016

Resonant diffraction of synchrotron radiation: New possibilities

Resonant diffraction of synchrotron radiation (SR) is a modern method of studying the structure and properties of condensed matter that can be implemented on third-generation synchrotrons. This method allows one to investigate local properties of media (including magnetic and electronic ones) and observe thermal vibrations, defects, and orbital and charge orderings. A brief review of the advance provided by SR resonant diffraction is presented, and the capabilities of this method for analyzing phase transitions are considered in more detail by the example of potassium dihydrogen phosphate and rubidium dihydrogen phosphate crystals. It is shown that the investigation of the temperature dependence of forbidden reflections not only makes it possible to observe the transition from para- to ferroelectric phase, but also gives information about the proton distribution at hydrogen bonds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

A study on the Fresnel diffraction of {sup 6}He by means of different microscopic density distributions

The elastic scattering of the halo nucleus {sup 6}He from heavy targets such as {sup 197}Au and {sup 208}Pb has been investigated in order to explain the Coulomb rainbow peak due to the Fresnel-type diffraction observed in the experimental data. In order to examine the role of nuclear potential to describe {sup 6}He + {sup 197}Au and {sup 6}He + {sup 208}Pb systems, we have used the no-core shell model, few-body and Gaussian-shaped density distributions at various energies. The microscopic real parts of the complex nuclear potential have been obtained by using the double-folding model for each of the density distribution and the phenomenological imaginary potentials have been taken as the standard Woods-Saxon shape. We have observed that fewbody and Gaussian-shaped density distributions have given standard Fresnel-type diffraction results, a classical scattering pattern with Coulomb rainbow peak whereas the nuclear potential obtained by using the no-core shell-model density distribution has provided the reduction at Fresnel peak and has given more consistent results with the experimental data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Exploring the Limits of Bottom-Up Gold Filling to Fabricate Diffraction Gratings

Gold deposition on rotating disk electrodes, Bi 3+ adsorption on planar Au films and superconformal Au filling of trenches up to 45 μm deep are examined in Bi 3+ -containing Na 3 Au(SO 3 ) 2 electrolytes with pH between 9.5 and 11.5. Higher pH is found to increase the potential-dependent rate of Bi 3+ adsorption on planar Au surfaces, shortening the incubation period that precedes active Au deposition on planar surfaces and bottom-up filling in patterned features. Decreased contact angles between the Au seeded sidewalls and bottom-up growth front also suggest improved wetting. The bottom-up filling dynamic in trenches is, however, lost at pH 11.5. The impact of Au concentration, 80 mmol/L versus 160 mmol/L Na 3 Au(SO 3 ) 2 , on bottom-up filling is examined in trenches up to ≈ 210 μm deep with aspect ratio of depth/width ≈ 30. The microstructures of void-free, bottom-up filled trench arrays used as X-ray diffraction gratings are characterized by scanning electron microscopy (SEM) and Electron Backscatter Diffraction (EBSD), revealing marked spatial variation of the grain size and orientation within the filled features.

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

Single-frame far-field diffractive imaging with randomized illumination

Contains a transmission ptychography dataset collected from a chrome on glass Siemens star under optical illumination. The probe is generated by a randomized zone plate under illumination from a spatially filtered green laser. A single diffraction pattern was removed from the dataset and reported in a separate cxi file. In addition, a single exposure collected after manually defocusing the probe is reported. The ptychography dataset is used for calibration of the probe function, and the remaining diffraction patterns can be reconstructed via randomized probe imaging.

Ptychography, Randomized Probe Imaging↗
DOE OSTI2020

Single-frame far-field diffractive imaging with randomized illumination

Contains two transmission ptychography datasets, one collected from a Siemens star, and the second from an Fe/Gd multilayer. Both samples are under illumination from the same randomized zone plate. Each dataset has a single diffraction pattern removed, and these patterns are reported in a separate cxi file. Either ptychography dataset can be used for calibration of the probe function, and the remaining diffraction patterns can be reconstructed via randomized probe imaging.

BESSY II↗
DOE OSTI2021

NEURAL NETWORK FOR COHERENT DIFFRACTION IMAGE INVERSION

A deep neural network model plus automatic differentiation is developed for retrieving phase information from 3D coherent diffraction images. The model is implemented using Tensorflow and the training dataset is generated using physics-based atomistic simulations. Custom codes are written to handle the resampling of diffraction images to oversampling ratios appropriate for the neural network model.

CHAN, HENRY↗
DOE OSTI2017

Thermal x-ray diffraction and near-field phase contrast imaging

Using higher-order coherence of thermal light sources, the resolution power of standard x-ray imaging techniques can be enhanced. Here in this work, we applied the higher-order measurement to far-field x-ray diffraction and near-field phase contrast imaging (PCI), in order to achieve superresolution in x-ray diffraction and obtain enhanced intensity contrast in PCI. The cost of implementing such schemes is minimal compared to the methods that achieve similar effects by using entangled x-ray photon pairs.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

High x-ray resolving power utilizing asymmetric diffraction from a quartz transmission crystal measured in the 6 keV to 22 keV energy range

We report a Cauchois-type spectrometer utilizing the (203) lattice planes at an oblique angle of 11.53° to the normal to the surface of a quartz transmission crystal recorded the Kα and Kβ spectral lines of six elements from Fe to Ag in the 6–22 keV energy range from a laboratory x-ray source. After deconvolving the natural lifetime widths and the image plate detector broadening from the observed spectral linewidths, the intrinsic crystal resolving power was determined to be 4000 at the lower energies and decreasing to 1000 at the higher energies. Previously, a Si wafer crystal exhibited twice this resolving power when the (331) planes had been used in asymmetric geometry. The investigation of diffraction with this quartz crystal, with a very similar lattice spacing and therefore spectral coverage, was motivated by the larger integrated reflectivity of quartz due to its well-known quasimosaicity upon elastic bending. The measured spectral linewidths were in good agreement with the widths calculated by accounting for various broadening mechanisms, including source size, crystal thickness, crystal height, crystal rocking curve width, geometrical aberrations, and possible spectrometer configuration errors. This is the first, to the best of our knowledge, demonstration of high resolving power achieved by asymmetric diffraction over a wide energy range (6–22 keV) and with detailed comparisons with theoretical broadenings. Finally, based on these results, Cauchois spectrometers employing asymmetric planes of perfect quartz and silicon crystals can be reliably designed and optimized for high-resolution spectroscopy in the >6 keV energy range.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Single-frame far-field diffractive imaging with randomized illumination

We introduce a single-frame diffractive imaging method called randomized probe imaging (RPI). In RPI, a sample is illuminated by a structured probe field containing speckles smaller than the sample’s typical feature size. Quantitative amplitude and phase images are then reconstructed from the resulting far-field diffraction pattern. The experimental geometry of RPI is straightforward to implement, requires no near-field optics, and is applicable to extended samples. When the resulting data are analyzed with a complimentary algorithm, reliable reconstructions which are robust to missing data are achieved. To realize these benefits, a resolution limit associated with the numerical aperture of the probe-forming optics is imposed. RPI therefore offers an attractive modality for quantitative X-ray phase imaging when temporal resolution and reliability are critical but spatial resolution in the tens of nanometers is sufficient. We discuss the method, introduce a reconstruction algorithm, and present two proof-of-concept experiments: one using visible light, and one using soft X-rays.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

High accuracy single-layer free-space diffractive neuromorphic classifiers for spatially incoherent light

Free-space all-optical diffractive systems have shown promise for neuromorphic classification of objects without converting light to the electronic domain. While the factors that govern these systems have been studied for coherent light, the fundamental properties for incoherent light have not been addressed, despite the importance for many applications. Here we use a co-design approach to show that optimized systems for spatially incoherent light can achieve performance on par with the best linear electronic classifiers even with a single layer containing few diffractive features. This performance is limited by the inherent linear nature of incoherent optical detection. We circumvent this limit by using a differential detection scheme that achieves greater than 94% classification accuracy on the MNIST dataset and greater than 85% classification accuracy for Fashion-MNIST, using a single layer metamaterial.

Léonard, François (ORCID:0000000249736743)↗
DOE OSTI2024

Direct detection system for full-field nanoscale X-ray diffraction-contrast imaging

Recent developments in X-ray science provide methods to probe deeply embedded mesoscale grain structures and spatially resolve them using dark field X-ray microscopy (DFXM). Extending this technique to investigate weak diffraction signals such as magnetic systems, quantum materials and thin films prove challenging due to available detection methods and incident X-ray flux at the sample. We present a direct detection method developed in conjunction with KAImaging which focuses on DFXM studies in the hard X-ray range of 10s of keV and above capable of approaching nanoscale resolution. Additionally, we compare this direct detection scheme with routinely used scintillator-based optical detection and achieve an order of magnitude improvement in exposure times allowing for imaging of weakly diffracting ordered systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Longitudinal shaping of plasma waveguides using diffractive axicons for laser wakefield acceleration

New techniques for the optical generation of plasma waveguides—optical fibers for ultra-intense light pulses—have become vital to the advancement of multi-GeV laser wakefield acceleration. Here, we demonstrate the fabrication and characterization of a transmissive 8-level logarithmic diffractive axicon (LDA) for the generation of meter-scale plasma waveguides. These LDAs enable the formation of a Bessel-like beam with controllable start and end locations of the focal line and near-constant intensity on axis. We present measurements of the Bessel-like focal profile produced by the LDA and of the leading end of the plasma column generated by it. One important feature is the formation of a funnel-mouthed plasma channel entrance that can act as waveguide coupler. We also compare the diffraction efficiency of our 8-level LDA to 4-level and binary versions, with measurements comparing well to theory.

Tripathi, N.↗