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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Speckle in the diffraction patterns of Hendricks-Teller and icosahedral glass models

It is shown that the X-ray diffraction patterns from the Hendricks-Teller model for layered systems and the icosahedral glass models for the icosahedral phases show large fluctuations between nearby scattering wave vectors and from sample to sample, that are quite analogous to laser speckle. The statistics of these fluctuations are studied analytically for the first model and via computer simulations for the second. The observability of these effects is discussed briefly.

Garg, Anupam↗
DOE OSTI2019

Optical Control of Non-Equilibrium Phonon Dynamics

The light-induced selective population of short-lived far-from-equilibrium vibration modes is a promising approach for controlling ultrafast and irreversible structural changes in functional nanomaterials. This requires a detailed understanding of the dynamics and evolution of these phonon modes and their coupling to the excited-state electronic structure. Here, we combine femtosecond mega-electronvolt electron diffraction experiments on a prototypical layered material, MoTe 2 , with non-adiabatic quantum molecular dynamics simulations and ab initio electronic structure calculations to show how non-radiative energy relaxation pathways for excited electrons can be tuned by controlling the optical excitation energy. We show how the dominant intravalley and intervalley scattering mechanisms for hot and band-edge electrons leads to markedly different transient phonon populations evident in electron diffraction patterns. This understanding of how tuning optical excitations affect phonon populations and atomic motion is critical for efficiently controlling light-induced structural transitions of optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Fast and interpretable classification of small X-ray diffraction datasets using data augmentation and deep neural networks

X-ray diffraction (XRD) data acquisition and analysis is among the most time-consuming steps in the development cycle of novel thin-film materials. We propose a machine-learning-enabled approach to predict crystallographic dimensionality and space group from a limited number of thin-film XRD patterns. We overcome the scarce-data problem intrinsic to novel materials development by coupling a supervised machine learning approach with a model-agnostic, physics-informed data augmentation strategy using simulated data from the Inorganic Crystal Structure Database (ICSD) and experimental data. As a test case, 115 thin-film metal-halides spanning 3 dimensionalities and 7 space-groups are synthesized and classified. After testing various algorithms, we develop and implement an all convolutional neural network, with cross-validated accuracies for dimensionality and space-group classification of 93% and 89%, respectively. We propose average class activation maps, computed from a global average pooling layer, to allow high model interpretability by human experimentalists, elucidating the root-causes of misclassification. Finally, we systematically evaluate the maximum XRD pattern step size (data acquisition rate) before loss of predictive accuracy occurs, and determine it to be 0.16° 2θ, which enables an XRD pattern to be obtained and classified in 5.5 minutes or less.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Airborne antenna radiation pattern code user's manual

The use of a newly developed computer code to analyze the radiation patterns of antennas mounted on a ellipsoid and in the presence of a set of finite flat plates is described. It is shown how the code allows the user to simulate a wide variety of complex electromagnetic radiation problems using the ellipsoid/plates model. The code has the capacity of calculating radiation patterns around an arbitrary conical cut specified by the user. The organization of the code, definition of input and output data, and numerous practical examples are also presented. The analysis is based on the Uniform Geometrical Theory of Diffraction (UTD), and most of the computed patterns are compared with experimental results to show the accuracy of this solution.

Burnside, Walter D.↗
DOE OSTI2021

Fingerprinting shock-induced deformations via diffraction

Abstract During the various stages of shock loading, many transient modes of deformation can activate and deactivate to affect the final state of a material. In order to fundamentally understand and optimize a shock response, researchers seek the ability to probe these modes in real-time and measure the microstructural evolutions with nanoscale resolution. Neither post-mortem analysis on recovered samples nor continuum-based methods during shock testing meet both requirements. High-speed diffraction offers a solution, but the interpretation of diffractograms suffers numerous debates and uncertainties. By atomistically simulating the shock, X-ray diffraction, and electron diffraction of three representative BCC and FCC metallic systems, we systematically isolated the characteristic fingerprints of salient deformation modes, such as dislocation slip (stacking faults), deformation twinning, and phase transformation as observed in experimental diffractograms. This study demonstrates how to use simulated diffractograms to connect the contributions from concurrent deformation modes to the evolutions of both 1D line profiles and 2D patterns for diffractograms from single crystals. Harnessing these fingerprints alongside information on local pressures and plasticity contributions facilitate the interpretation of shock experiments with cutting-edge resolution in both space and time.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Terahertz-field activation of polar skyrons

Unraveling collective modes arising from coupled degrees of freedom is crucial for understanding complex interactions in solids and developing new functionalities. Unique collective behaviors emerge when two degrees of freedom, ordered on distinct length scales, interact. Polar skyrmions, three-dimensional electric polarization textures in ferroelectric superlattices, disrupt the lattice continuity at the nanometer scale with nontrivial topology, leading to previously unexplored collective modes. Here, using terahertz-field excitation and femtosecond x-ray diffraction, we discover subterahertz collective modes, dubbed “skyrons”, which appear as swirling patterns of atomic displacements functioning as atomic-scale gearsets. The key to activating skyrons is the use of the THz field that couples primarily to skyrmion domain walls. Momentum-resolved time-domain measurements of diffuse scattering reveal an avoided crossing in the dispersion relation of skyrons. Atomistic simulations and dynamical phase-field modeling provide microscopic insights into the three-dimensional crystallographic and polarization dynamics. The amplitude and dispersion of skyrons are demonstrated to be controlled by sample temperature and electric-field bias. The discovery of skyrons and their coupling with terahertz fields opens avenues for ultrafast control of topological polar structures.

ferroelectrics↗
DOE OSTI2022

Toward fully automated UED operation using two-stage machine learning model

To demonstrate the feasibility of automating UED operation and diagnosing the machine performance in real time, a two-stage machine learning (ML) model based on self-consistent start-to-end simulations has been implemented. This model will not only provide the machine parameters with adequate precision, toward the full automation of the UED instrument, but also make real-time electron beam information available as single-shot nondestructive diagnostics. Furthermore, based on a deep understanding of the root connection between the electron beam properties and the features of Bragg-diffraction patterns, we have applied the hidden symmetry as model constraints, successfully improving the accuracy of energy spread prediction by a factor of five and making the beam divergence prediction two times faster. The capability enabled by the global optimization via ML provides us with better opportunities for discoveries using near-parallel, bright, and ultrafast electron beams for single-shot imaging. It also enables directly visualizing the dynamics of defects and nanostructured materials, which is impossible using present electron-beam technologies.

36 MATERIALS SCIENCE↗
NASA NTRS1986

On the determination of the origin of linear anomaly in the macrostructure of VPPA welded 2219-T87 aluminum alloy: Preliminary report

The cause and significance of the weld radiograph enigma, which is a linear anomaly in the features of the X-ray film is examined. By observing features on available radiographs and in studying published reports of similar features, it was possible to conclude that there are many manifestations of the enigma, and that they are all specific features of fine structure in radiographs due to natural processes connected with welding and to specific X-ray absorption and diffraction phenomena. These processes include the thermal distribution and liquid metal flow in welding, the development of microstructure, morphology, second phase particles and porosity due to the solidification process, and to the pattern of residual stresses after the weld metal has cooled to the ambient temperature. Microdensitometer traces were made across weld radiographs of standard enigmatic types. Similar patterns were produced by computer simulation. These show that the enigma is a relatively low contrast feature compared to real weld defects, such as undercuts or centerline cracks. The enigma can be distinguished from weld defects by these microdensitometer traces. The enigma effect on weld properties is not known but is expected to be minor.

Jemian, W. A.↗
NASA NTRS1986

On the determination of the origin of linear anomaly in the macrostructure of VPPA welded 2219-T87 aluminum alloy

The objective was to determine the cause and significance of the weld radiograph enigma, which is a linear anomaly in the features of the X-ray film. By observing features on available radiographs and in studying published reports of similar features it was possible to conclude that there are many manifestations of the enigma, and that they are all specific features of fine structure in radiographs due to natural processes connected with welding and to specific X-ray absorption and diffraction phenomena. These processes include the thermal distribution and liquid metal flow in welding, the development of microstructure, morpohology, second phase particles and porosity due to the solidification process and to the pattern of residual stresses after the weld metal has cooled to the ambient temperature. Microdensitometer traces were made across weld radiographs of standard and enigmatic types. Similar patterns were produced by computer simulation. These show that the enigma is a relatively low contrast feature compared to real weld defects, such as undercuts or centerline cracks. The enigma can be distinguished from weld defects by these microdensitometer traces. The enigma effect on weld properties is not known but is expected to be minor.

Jemian, W. A.↗
DOE OSTI2024

DENNIS: a design and analysis tool for dynamic material x-ray diffraction experiments

We present DENNIS (Diffraction Experiment desigN and aNalysiS): a graphical software tool useful for the design and analysis of dynamic x-ray diffraction experiments, such as those performed on the Z Pulsed Power Facility, Thor Pulsed Power Generator, and Dynamic Compression Sector (DCS) of the Advanced Photon Source. DENNIS provides rapid powder and single-crystal diffraction pattern predictions and powder diffraction pattern image integration in three-dimensional geometries. Additional features include crystallographic information file reading, image processing, and synthetic diffraction pattern image generation. We overview the software's capabilities, detail the prediction and integration methodologies, and provide example implementations on Z and DCS experiments.

47 OTHER INSTRUMENTATION↗
DOE OSTI2019

Revealing Transition States during the Hydration of Clay Minerals

A molecular-scale understanding of the transition between hydration states in clay minerals remains a challenging problem due to the very fast stepwise swelling process observed from Xray diffraction (XRD) experiments. XRD profile modeling assumes the coexistence of multiple hydration states in a clay sample to fit the experimental XRD pattern obtained under humid conditions. While XRD profile modeling provides a macroscopic understanding of the heterogeneous hydration structure of clay minerals, a microscopic model of the transition between hydration states is still missing. Here, for the first time, we use molecular dynamics simulation to investigate the transition states between a dry interlayer, one-layer hydrate, and two-layer hydrate. We find that the hydrogen bonds that form across the interlayer at the clay particle edge make an important contribution to the energy barrier to interlayer hydration, especially for initial hydration.

58 GEOSCIENCES↗
NASA NTRS1974

Variable beamwidth monopulse feed for Tracking and Data Relay Satellite (TDRS)

The Tracking and Data Relay Satellite with a set of circularly-polarized, amplitude-sensing monopulse patterns suitable for acquiring and tracking user spacecraft at Ku-band (15.0 GHz) is discussed. The possibility of increasing the less than 0.4-degree half-power beamwidth of the data beam to almost 1.0 degree during the acquisition phase is predicated on the use of feeds situated in the first bright-ring of the Airy diffraction structure. A complex-vector simulation equivalent to the Kirchhoff-Kottler or Franz formulations is used to compute transmitted and received field information for a dual-reflector (Cassegrain) antenna configuration in a three-dimensional space.

Schmidt, R. F.↗
DOE OSTI2016

Optical smoothing of laser imprinting in planar-target experiments on OMEGA EP using multi-FM 1-D smoothing by spectral dispersion

Direct-drive ignition on the National Ignition Facility (NIF) requires single-beam smoothing to minimize imprinting of laser nonuniformities that can negatively affect implosion performance. One-dimensional, multi-FM smoothing by spectral dispersion (SSD) has been proposed to provide the required smoothing [Marozas et al., Bull. Am. Phys. Soc. 55, 294 (2010)]. A prototype multi-FM SSD system has been integrated into the NIF-like beamline of the OMEGA EP Laser System. Experiments have been performed to verify the smoothing performance by measuring Rayleigh–Taylor growth rates in planar targets of laser-imprinted and preimposed surface modulations. Multi-FM 1-D SSD has been observed to reduce imprint levels by ∼50% compared to the nominal OMEGA EP SSD system. The experimental results are in agreement with 2-D DRACO simulations using realistic, time-dependent far-field spot-intensity calculations that emulate the effect of SSD.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

3D Lead-Organoselenide-Halide Perovskites and their Mixed-Chalcogenide and Mixed-Halide Alloys

Here, we incorporate Se into the 3D halide perovskite framework using the zwitterionic ligand: SeCYS ( + NH 3 (CH 2 ) 2 Se - ), which occupies both the X - and A + sites in the prototypical ABX 3 perovskite. The new organoselenide-halide perovskites: (SeCYS)PbX 2 (X=Cl, Br) expand upon the recently discovered organosulfide-halide perovskites. Single-crystal X-ray diffraction and pair distribution function analysis reveal the average structures of the organoselenide-halide perovskites, whereas the local lead coordination environments and their distributions were probed through solid-state 77 Se and 207 Pb NMR, complemented by theoretical simulations. Density functional theory calculations illustrate that the band structures of (SeCYS)PbX 2 largely resemble those of their S analogs, with similar band dispersion patterns, yet with a considerable band gap decrease. Optical absorbance measurements indeed show band gaps of 2.07 and 1.86 eV for (SeCYS)PbX 2 with X=Cl and Br, respectively. We further demonstrate routes to alloying the halides (Cl, Br) and chalcogenides (S, Se) continuously tuning the band gap from 1.86 to 2.31 eV–straddling the ideal range for tandem solar cells or visible-light photocatalysis. The comprehensive description of the average and local structures, and how they can fine-tune the band gap and potential trap states, respectively, establishes the foundation for understanding this new perovskite family, which combines solid-state and organo-main-group chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Structural sensitivity of x-ray Bragg projection ptychography to domain patterns in epitaxial thin films

Bragg projection ptychography (BPP) is a coherent diffraction imaging technique capable of mapping the spatial distribution of the Bragg structure factor in nanostructured thin films. Here, we show that, because these images are projections, the structural sensitivity of the resulting images depends on the film thickness and the aspect ratio and orientation of the features of interest and that image interpretation depends on these factors. Lastly, we model changes in contrast in the BPP reconstructions of simulated PbTiO 3 ferroelectric thin films with meandering 180° stripe domains as a function of film thickness, discuss their origin, and comment on the implication of these factors on the design of BPP experiments of general nanostructured films.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Vibrational Properties of Pd Nanocubes

The atomic disorder and the vibrational properties of Pd nanocubes have been studied through a combined use of X-ray diffraction and molecular dynamics simulations. The latter show that the trend of the mean square relative displacement as a function of the radius of the coordination shells is characteristic of the nanoparticle shape and can be described by a combined model: A correlated Debye model for the thermal displacement and a parametric expression for the static disorder. This combined model, supplemented by results of line profile analysis of the diffraction patterns collected at different temperatures (100, 200, and 300 K) can explain the observed increase in the Debye–Waller coefficient, and shed light on the effect of the finite domain size and of the atomic disorder on the vibrational properties of metal nanocrystals.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Electromagnetic scattering from two-dimensional thick material junctions

The problem of the plane wave diffraction is examined by an arbitrary symmetric two dimensional junction, where Generalized Impedance Boundary Conditions (GIBCs) and Generalized Sheet Transition Conditions (GSTCs) are employed to simulate the slabs. GIBCs and GSTCs are constructed for multilayer planar slabs of arbitrary thickness and the resulting GIBC/GSTC reflection coefficients are compared with exact counterparts to evaluate the GIBCs/GSTCs. The plane wave diffraction by a multilayer material slab recessed in a perfectly conducting ground plane is formulated and solved via the Generalized Scattering Matrix Formulation (GDMF) in conjunction with the dual integral equation approach. Various scattering patterns are computed and validated with exact results where possible. The diffraction by a material discontinuity in a thick dielectric/ferrite slab is considered by modelling the constituent slabs with GSTCs. A non-unique solution in terms of unknown constants is obtained, and these constants are evaluated for the recessed slab geometry by comparison with the solution obtained therein. Several other simplified cases are also presented and discussed. An eigenfunction expansion method is introduced to determine the unknown solution constants in the general case. This procedure is applied to the non-unique solution in terms of unknown constants; and scattering patterns are presented for various slab junctions and compared with alternative results where possible.

Ricoy, M. A.↗
DOE OSTI2025

Geometric control of magnetic domain morphology in electrodeposited Ni rich NiPt mesoscopic wires

In this paper, we study the electrodeposited Ni—Pt magnetic wires, exploring the mechanisms by which changes in geometry and composition influence the local magnetic structure. The samples were prepared by electrodeposition, their elemental composition was analyzed by energy dispersive X-ray spectroscopy, and phase analysis was carried out by an X-ray diffraction measurement. Magnetic force microscopy measurements, and magnetic force microscopy measurements in magnetic field were carried out to study the domain morphology of the prepared samples. Magnetization characteristics were measured via vibrating sample magnetometry mode of a superconducting quantum interference device. Here, the results were analyzed and compared with micromagnetic simulations. It is shown that a strong perpendicular magnetic anisotropy is responsible for the characteristic checkerboard-like surface magnetization patterns, which can be tuned by geometrical constriction and Ni content. Understanding these relationships provides insights into the design of magnetic materials with tailored properties for advanced applications, like magnetic sensors.

Binary alloy↗