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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Spatially Resolving Lithiation in Silicon–Graphite Composite Electrodes via in Situ High-Energy X-ray Diffraction Computed Tomography

Optimizing the chemical and morphological parameters of lithium-ion (Li-ion) electrodes is extremely challenging, due in part to the absence of techniques to construct spatial and temporal descriptions of chemical and morphological heterogeneities. We present the first demonstration of combined high-speed X-ray diffraction (XRD) and XRD computed tomography (XRD-CT) to probe, in 3D, crystallographic heterogeneities within Li-ion electrodes with a spatial resolution of 1 um. The local charge-transfer mechanism within and between individual particles was investigated in a silicon(Si)-graphite composite electrode. Here, high-speed XRD revealed charge balancing kinetics between the graphite and Si during the minutes following the transition from operation to open circuit. Subparticle lithiation heterogeneities in both Si and graphite were observed using XRD-CT, where the core and shell structures were segmented, and their respective diffraction patterns were characterized.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonequilibrium Thermodynamics of Colloidal Gold Nanocrystals Monitored by Ultrafast Electron Diffraction and Optical Scattering Microscopy

Metal nanocrystals exhibit important optoelectronic and photocatalytic functionalities in response to light. These dynamic energy conversion processes have been commonly studied by transient optical probes to date, but an understanding of the atomistic response following photoexcitation has remained elusive. In this paper, we use femtosecond resolution electron diffraction to investigate transient lattice responses in optically excited colloidal gold nanocrystals, revealing the effects of nanocrystal size and surface ligands on the electron–phonon coupling and thermal relaxation dynamics. First, we uncover a strong size effect on the electron–phonon coupling, which arises from reduced dielectric screening at the nanocrystal surfaces and prevails independent of the optical excitation mechanism (i.e., inter- and intraband). Second, we find that surface ligands act as a tuning parameter for hot carrier cooling. Particularly, gold nanocrystals with thiol-based ligands show significantly slower carrier cooling as compared to amine-based ligands under intraband optical excitation due to electronic coupling at the nanocrystal/ligand interfaces. Finally, we spatiotemporally resolve thermal transport and heat dissipation in photoexcited nanocrystal films by combining electron diffraction with stroboscopic elastic scattering microscopy. Taken together, we resolve the distinct thermal relaxation time scales ranging from 1 ps to 100 ns associated with the multiple interfaces through which heat flows at the nanoscale. Our findings provide insights into optimization of gold nanocrystals and their thin films for photocatalysis and thermoelectric applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Neutron Diffraction Study of Significant sp 3 and sp 2 C–H Bond Shortening in a Fluorinated Pyridinium Saccharinate

Here we have experimentally shown by neutron diffraction significant shortening of both $sp^3$- and $sp^2$-hybridized C–H bonds to 1.092(2) and 1.081(1) Å in a hydrogen-bonded crystal of a difluorinated compound, 4-((2,2-difluoroethoxy)methyl)pyridinium saccharinate. Both MP2 and DFT calculations affirmed the C–H bond shrinkages. Sanderson’s electronegativity equalization principle provides insight into the shortening of the C–H covalent bond lengths for both $sp^3$- and $sp^2$-hybridized carbon atoms. To the best of our knowledge, this neutron diffraction study has revealed the largest extents of $sp^3$ and $sp^2$ C–H bond shrinkages with a 3-sigma rule being satisfied.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Enabling dynamic 3D coherent diffraction imaging via adaptive latent space tuning of generative autoencoders

Abstract Coherent diffraction imaging (CDI) is an advanced non-destructive 3D X-ray imaging technique for measuring a sample’s electron density. The main challenge of CDI is loss of phase information in diffraction intensity measurements, resulting in lengthy iterative reconstruction processes that can return non-unique solutions, which pose challenges for experiments attempting to track dynamic sample evolution through multiple states. As the increased brightness of fourth-generation light sources enables faster sample measurements and drives operando experiments with Bragg CDI, there is a growing need for faster reconstruction techniques that can keep pace. We have developed an adaptive generative autoencoder approach for uniquely tracking a sample’s electron density as it dynamically evolves. Our approach adaptively tunes the low-dimensional latent embedding of a generative autoencoder, enabling a computationally efficient manner to account for time-varying shifting distributions in real-time. Analytic proof of convergence is provided as well as numerical demonstration of sample tracking with noisy measurements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Exploring cycling induced crystallographic change in NMC with X-ray diffraction computed tomography

This study presents the application of X-ray diffraction computed tomography for the first time to analyze the crystal dimensions of LiNi 0.33 Mn 0.33 Co 0.33 O 2 electrodes cycled to 4.2 and 4.7 V in full cells with graphite as negative electrodes at 1 μm spatial resolution to determine the change in unit cell dimensions as a result of electrochemical cycling. The nature of the technique permits the spatial localization of the diffraction information in 3D and mapping of heterogeneities from the electrode to the particle level. An overall decrease of 0.4% and 0.6% was observed for the unit cell volume after 100 cycles for the electrodes cycled to 4.2 and 4.7 V. Additionally, focused ion beam-scanning electron microscope cross-sections indicate extensive particle cracking as a function of upper cut-off voltage, further confirming that severe cycling stresses exacerbate degradation. Finally, the technique facilitates the detection of parts of the electrode that have inhomogeneous lattice parameters that deviate from the bulk of the sample, further highlighting the effectiveness of the technique as a diagnostic tool, bridging the gap between crystal structure and electrochemical performance.

25 ENERGY STORAGE↗
DOE OSTI2013

Super-resolving quantum radar: Coherent-state sources with homodyne detection suffice to beat the diffraction limit

There has been much recent interest in quantum metrology for applications to sub-Raleigh ranging and remote sensing such as in quantum radar. For quantum radar, atmospheric absorption and diffraction rapidly degrades any actively transmitted quantum states of light, such as N00N states, so that for this high-loss regime the optimal strategy is to transmit coherent states of light, which suffer no worse loss than the linear Beer's law for classical radar attenuation, and which provide sensitivity at the shot-noise limit in the returned power. We show that coherent radar radiation sources, coupled with a quantum homodyne detection scheme, provide both longitudinal and angular super-resolution much below the Rayleigh diffraction limit, with sensitivity at shot-noise in terms of the detected photon power. Our approach provides a template for the development of a complete super-resolving quantum radar system with currently available technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

Determination of lattice parameters, strain state and composition in semipolar III-nitrides using high resolution X-ray diffraction

In group-III-nitride heterostructures with semipolar or nonpolar crystal orientation, anisotropic lattice and thermal mismatch with the buffer or substrate lead to a complex distortion of the unit cells, e.g., by shearing of the lattice. This makes an accurate determination of lattice parameters, composition, and strain state under assumption of the hexagonal symmetry impossible. In this work, we present a procedure to accurately determine the lattice constants, strain state, and composition of semipolar heterostructures using high resolution X-ray diffraction. An analysis of the unit cell distortion shows that four independent lattice parameters are sufficient to describe this distortion. Assuming only small deviations from an ideal hexagonal structure, a linear expression for the interplanar distances d{sub hkl} is derived. It is used to determine the lattice parameters from high resolution X-ray diffraction 2ϑ-ω-scans of multiple on- and off-axis reflections via a weighted least-square fit. The strain and composition of ternary alloys are then evaluated by transforming the elastic parameters (using Hooke's law) from the natural crystal-fixed coordinate system to a layer-based system, given by the in-plane directions and the growth direction. We illustrate our procedure taking an example of (112{sup ¯}2) Al{sub κ}Ga{sub 1−κ}N epilayers with Al-contents over the entire composition range. We separately identify the in-plane and out-of-plane strains and discuss origins for the observed anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

High-resolution neutron diffraction study of CuNCN: New evidence of structure anomalies at low temperature

Copper carbodiimide (CuNCN) is the nitrogen-containing analogue of cupric oxide. Based on high-resolution neutron-diffraction data, CuNCN's lattice parameters are derived as a function of the temperature. In accordance with a recent synchrotron study, a clear trend in the cell parameter a is observed accompanying the changing magnetic behavior. With decreasing temperature, a slowly decreases to a minimum at ∼100 K after which it rises again. The same trend—albeit more pronounced—is observed for the c lattice parameter at ∼35 K. The herein presented neutron powder-diffraction data also support the conjectured sequence of transitions from the high-temperature one-dimensional resonating valence-bond (RVB) state to a transient two-dimensional RVB state and eventually, at lowest temperatures, into another two-dimensional RVB state, presumably the ground state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Imaging regenerating bone tissue based on neural networks applied to micro-diffraction measurements

We monitored bone regeneration in a tissue engineering approach. To visualize and understand the structural evolution, the samples have been measured by X-ray micro-diffraction. We find that bone tissue regeneration proceeds through a multi-step mechanism, each step providing a specific diffraction signal. The large amount of data have been classified according to their structure and associated to the process they came from combining Neural Networks algorithms with least square pattern analysis. In this way, we obtain spatial maps of the different components of the tissues visualizing the complex kinetic at the base of the bone regeneration.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2014

Thermal neutron diffraction determination of the magnetic structure of EuCu{sub 2}Ge{sub 2}

The magnetic structure of EuCu{sub 2}Ge{sub 2} has been determined by flat-plate neutron powder diffraction. Two magnetic phases are present in the neutron diffraction pattern at 3.5 K. They have the same moment, within error, and a common transition temperature. Both {sup 151}Eu and {sup 153}Eu Mössbauer spectroscopy show that the two magnetic phases belong to the same crystallographic phase. Both phases can be modelled by planar helimagnetic structures: one with a propagation vector of [0.654(1), 0, 0], the other with a propagation vector of [0.410(1), 0.225(1), 0].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hard X-ray nanoimaging method using local diffraction from metal wire

A simple hard X-ray imaging method achieving a high spatial resolution is proposed. Images are obtained by scanning a metal wire through the wave field to be measured and rotating the sample to collect data for back projection calculations; the local diffraction occurring at the edges of the metal wire operates as a narrow line probe. In-line holograms of a test sample were obtained with a spatial resolution of better than 100 nm. The potential high spatial resolution of this method is shown by calculations using diffraction theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Understanding the deformation mechanism of individual phases of a ZrTi-based bulk metallic glass matrix composite using in situ diffraction and imaging methods

The plasticity of a ZrTi-based bulk metallic glass composite consisting of glassy matrix and crystalline dendritic phase was studied in-situ under identical tensile loading conditions using scanning electron microscopy and synchrotron X-ray diffraction. A generic procedure was developed to separate the diffraction information of the crystalline phases away from that of the matrix and to precisely calculate the microscopic strains of the two phases at different macroscopic load steps. In this way, the time-evolved quantitative links between shear bands nucleation/propagation and the corresponding microscopic stress fields around them are established, providing more quantitative understanding on (1) how the shear bands are driven by the local stress field, and (2) the critical stresses required for the shear bands to nucleate in the crystalline phase, propagate through the crystalline/matrix interface, and finally into the matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Laser-assisted electron diffraction for femtosecond molecular imaging

We report the observation of laser-assisted electron diffraction (LAED) through the collision of 1 keV electrons with gas-phase CCl{sub 4} molecules in a femtosecond near-infrared laser field. In the angular distribution of the scattered electrons with the energy shifts of ±ℏω, we observed clear diffraction patterns which reflect the geometrical structure of the molecules at the moment of laser irradiation. Our results demonstrate that ultrafast nuclear dynamics of molecules can be probed by LAED with the high temporal (<10 fs) and spatial (∼0.01 Å) resolutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Reconstruction algorithm for limited-angle diffraction tomography for microwave NDE

Microwave tomography is becoming a popular imaging modality in nondestructive evaluation and medicine. A commonly encountered challenge in tomography in general is that in many practical situations a full 360° angular access is not possible and with limited access, the quality of reconstructed image is compromised. This paper presents an approach for reconstruction with limited angular access in diffraction tomography. The algorithm takes advantage of redundancies in image Fourier space data obtained from diffracted field measurements and couples it to an error minimization technique using a constrained total variation (CTV) minimization. Initial results from simulated data have been presented here to validate the approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Neutron diffraction studies and magnetism in Ti doped SrFeO{sub 3−δ} systems

The magnetic ground state of single phase tetragonal crystal structure with I4/mmm space group SrFe{sub 1−x}Ti{sub x}O{sub 3−δ} (x = 0.2 and 0.3) is investigated from 2 K to 300 K. Strong irreversibility is observed in zero-field-cooled (ZFC) and field-cooled DC magnetization curves. Arrott plots show the absence of spontaneous magnetization (M{sub S}) down to 2 K, ruling out the possibility of long range ferromagnetic order. Neutron diffraction measurements carried out at H = 0, 7 T (field cooled) at several temperatures above and below the T* (temperature at which M{sub ZFC}(T) is maximum) do not show any additional peaks and also no difference in intensity rules out, both the long range antiferromagnetic and ferromagnetic orders. Hence, the combined study of dc magnetization and neutron diffraction results reveals cluster spin glass behavior in SrFe{sub 1−x}Ti{sub x}O{sub 3−δ} (x = 0.2 and 0.3)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Measurement method for roll angular displacement with a high resolution by using diffraction gratings and a heterodyne interferometer

The roll angle measurement is difficult to be achieved directly using a typical commercial interferometer due to its low sensitivity in axial direction, where the axial direction is orthogonal to the plane of the roll angular displacement. A roll angle measurement method combined diffraction gratings with a laser heterodyne interferometer is discussed in this paper. The diffraction grating placed in the plane of a roll angular displacement and the interferometer arranged in the plane's orthogonal direction, constitute the measurement pattern for the roll angle with high resolution. The roll angular displacement, considered as the linear, can be tested precisely when the corresponding angle is very small. Using the proposed method, the angle roll measurement obtains the high resolution of 0.002{sup ″}. Experiment has proved its feasibility and practicability.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Note: Application of a pixel-array area detector to simultaneous single crystal x-ray diffraction and x-ray absorption spectroscopy measurements

X-ray diffraction (XRD) and X-ray absorption spectroscopy (XAS) are two main x-ray techniques in synchrotron radiation facilities. In this Note, we present an experimental setup capable of performing simultaneous XRD and XAS measurements by the application of a pixel-array area detector. For XRD, the momentum transfer in specular diffraction was measured by scanning the X-ray energy with fixed incoming and outgoing x-ray angles. By selecting a small fixed region of the detector to collect the XRD signal, the rest of the area was available for collecting the x-ray fluorescence for XAS measurements. The simultaneous measurement of XRD and X-ray absorption near edge structure for Pr{sub 0.67}Sr{sub 0.33}MnO{sub 3} film was demonstrated as a proof of principle for future time-resolved pump-probe measurements. A static sample makes it easy to maintain an accurate overlap of the X-ray spot and laser pump beam.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2014

Comparing ultrafast surface and bulk heating using time-resolved electron diffraction

From measurements of the transient Debye-Waller effect in Bismuth, we determine the buildup time of the random atomic motion resulting from the electronic relaxation after short pulse laser excitation. The surface sensitive reflection high energy electron diffraction and transmission electron diffraction yield a time constant of about 12 ps and 3 ps, respectively. The different energy transfer rates indicate relatively weak coupling between bulk and surface vibrational modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗