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Results for “Diffractive computing”

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
NASA NTRS1993

Prelaunch optical characterization of the Laser Geodynamic Satellite (LAGEOS 2)

The optical range correction (the distance between the apparent retroreflective skin of the satellite and the center of mass) of the LAGEOS 2 was determined using computer analysis of theoretical and experimentally measured far field diffraction patterns, and with short pulse lasers using both streak camera-based range receivers and more conventional PMT-based range receivers. The three measurement techniques yielded range correction values from 248 to 253 millimeters dependent on laser wavelength, pulsewidth, and polarization, location of the receiver in the far field diffraction pattern and detection technique (peak, half maximum, centroid, or constant fraction). The Lidar cross section of LAGEOS 2 was measured at 4 to 10 million square meters, comparable to the LAGEOS 1.

Minott, Peter O.↗
DOE OSTI2025

Exploring the influence of transition metals on f-element bonding

The United States aims to triple its nuclear energy production by 2050, which will result in increased uranium usage and spent nuclear fuel generation. This highlights the need for a comprehensive understanding of actinide coordination chemistry, which is crucial for the extraction, processing, purification, and fabrication of uranium-based fuels. Moreover, it is vital for the reprocessing or safe disposal of nuclear waste and effective remediation efforts. Achieving this successfully requires an in-depth understanding of f-electron behavior, as “the role of 5f electrons in bond formation remains a fundamental topic in actinide chemistry”. Introducing a second metal into the system can increase structural dimensionality and diversify structural architecture. Heterometallic systems can also alter material properties, such as magnetic and spectroscopic characteristics, luminescence, and actinide mobility. Additionally, secondary transition metals, even when present only in the second coordination sphere and not directly coordinated, can influence the electron density at the actinyl metal center. In this study, uranium heterometallic single crystals were synthesized by incorporating transition metals such as iron(III), iron(II), nickel(II), manganese(II), copper(I), and cobalt(II). The crystals were formed using 2,6-pyridine dicarboxylic acid and other structurally similar ligands with varying functional groups. The synthesized crystals were analyzed using an extensive array of analytical and computational characterization techniques, including single crystal X-ray diffraction, Raman and infrared spectroscopy, and density functional theory calculations.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
DOE OSTI2025

Understanding the Electronic Behavior of f-Element Intermetallics

Due to their partially filled f-orbitals, lanthanide and actinide intermetallic materials exhibit intriguing electronic, structural, and magnetic properties. These materials provide a unique platform to explore exotic magnetic and quantum phenomena that arise from their strongly correlated f-electrons, offering insights into f-electron behavior. Incorporating light elements such as boron and carbon can significantly impact the electronic, chemical, and physical properties of these materials, with varying influence between lanthanides and actinides due to the more localized f-electrons in lanthanides. In this work, lanthanide-based intermetallic single crystals containing light atoms were synthesized using the molten metal flux growth method. In this method, one or more low-melting metals such as aluminum, gallium, tin, and bismuth are used in excess as the reaction medium. This solution-state approach allows for lower reaction temperatures compared to solid-state reactions and enables the isolation of kinetic products rather than thermodynamically stable compounds. The synthesized crystals were analyzed using an extensive array of analytical and computational characterization techniques, including single crystal X-ray diffraction, scanning electron microscopy, energy-dispersive spectroscopy, magnetization measurements, and density functional theory calculations. These analyses provided detailed insights into the structural and magnetic properties of the synthesized materials.

37 - INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL C↗
NASA NTRS1986

Multistep modeling of protein structure: application to bungarotoxin

Modelling of bungarotoxin in atomic details is presented in this article. The model-building procedure utilizes the low-resolution crystal coordinates of the c-alpha atoms of bungarotoxin, sequence homology within the neurotoxin family, as well as high-resolution x-ray diffraction data of cobratoxin and erabutoxin. Our model-building procedure involves: (a) principles of comparative modelling, (b) embedding procedures of distance geometry, and (c) use of molecular mechanics for optimizing packing. The model is not only consistent with the c-alpha coordinates of crystal structure, but also agrees with solution conformational features of the triple-stranded beta sheet as observed by NOE measurements.

NASA Discipline Exobiology↗
DOE OSTI2021

Co-Design of Free-Space Metasurface Optical Neuromorphic Classifiers for High Performance

Classification of features in a scene typically requires conversion of the incoming photonic field into the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ × 100λ with an aperture density λ –2 achieve ~96% testing accuracy on the MNIST data set, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Neuromorphic Information Processing by Optical Media

Classification of features in a scene typically requires conversion of the incoming photonic field int the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ x 100λ with aperture density λ -2 achieve ~96% testing accuracy on the MNIST dataset, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Laboratory-Based Micro-X-ray Computed Tomography of Energy Materials at Idaho National Laboratory

Abstract The Idaho National Laboratory (INL) has implemented laboratory-based micro-X-ray computed tomography in a laboratory equipped for the examination of highly radioactive samples. This capability provides nondestructive three-dimensional volumetric information on samples to inform subsequent traditional destructive examinations as well as real-world inputs for high-fidelity scientific modeling. Samples can be imaged with spatial resolutions ranging from several hundred nm/voxel up to ~ 100 µm/voxel. The best usable spatial resolution achieved to date is 384 nm/voxel with this instrument, while the highest radiological dose rate of a sample imaged is ~ 60 R/h β/γ on contact. Advanced data analysis, including custom tomographic reconstruction and segmentation methods, have also been developed to support this capability. In addition to traditional digital X-ray radiography and tomography, this instrument is also able to visualize in situ tensile and compression testing as well as perform diffraction contrast tomography. This work describes the X-ray computed tomography post-irradiation examination capabilities at INL, as well as detailing a variety of applications this instrument has examined.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ba 1−x Sr x FeO 3−δ as an improved oxygen storage material for chemical looping air separation: a computational and experimental study

Chemical looping air separation (CLAS) is a promising technology to generate oxygen-rich gas streams to enable efficient carbon dioxide capture during fossil fuel combustion or gasification. CLAS relies on the capture and release of oxygen from the atmosphere using the redox properties of an oxygen-selective solid oxide carrier. This study investigates the redox characteristics of Ba 1−x Sr x FeO 3−δ (0.0 ≤ x ≤ 0.417, 0.0 ≤ δ ≤ 0.5) using a combination of density functional theory (DFT) calculations and experimental verification using X-ray diffraction, thermogravimetric analysis, and oxygen-temperature-programmed desorption. The DFT computed energies of the Ba 1−x Sr x FeO 3−δ perovskites reveal a composition-dependent transition from hexagonal to cubic phases as the Sr-concentration or oxygen vacancy concentration increases. Oxygen vacancy formation energies of the cubic perovskites are found to be lower than those of their hexagonal counterparts. A low oxygen diffusion barrier of ∼1 eV combined with the thermodynamic preference of Ba 1−x Sr x FeO 3−δ compositions that form in a cubic phase suggests them as promising candidates for oxygen storage applications. The experimental results corroborate this finding by identifying Ba 0.75 Sr 0.25 FeO 3−δ in the cubic phase as an optimal composition offering low-temperature oxygen storage capacities comparable to that of the state-of-the-art Sr 0.75 Ca 0.25 FeO 3−δ perovskite oxygen storage material at 325 °C and 350 °C.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Composition-transferable machine learning potential for LiCl-KCl molten salts validated by high-energy x-ray diffraction

Unraveling the liquid structure of multicomponent molten salts is challenging due to the difficulty in conducting and interpreting high-temperature diffraction experiments. Here, motivated by this challenge, we developed composition-transferable Gaussian approximation potential (GAP) for molten LiCl-KCl. A DFT-SCAN accurate GAP is active-learned from only ~1100 training configurations drawn from 10 unique mixture compositions enriched with metadynamics. The GAP-computed structures show strong agreement across high-energy x-ray diffraction experiments, including for a eutectic not explicitly included in model training, thereby opening the possibility of composition discovery.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A unifying Bayesian framework for merging X-ray diffraction data

Novel X-ray methods are transforming the study of the functional dynamics of biomolecules. Key to this revolution is detection of often subtle conformational changes from diffraction data. Diffraction data contain patterns of bright spots known as reflections. To compute the electron density of a molecule, the intensity of each reflection must be estimated, and redundant observations reduced to consensus intensities. Systematic effects, however, lead to the measurement of equivalent reflections on different scales, corrupting observation of changes in electron density. Here, we present a modern Bayesian solution to this problem, which uses deep learning and variational inference to simultaneously rescale and merge reflection observations. We successfully apply this method to monochromatic and polychromatic single-crystal diffraction data, as well as serial femtosecond crystallography data. We find that this approach is applicable to the analysis of many types of diffraction experiments, while accurately and sensitively detecting subtle dynamics and anomalous scattering.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1985

An aperture-matched compact range feed horn design

The moment method and the uniform geometrical theory of diffraction are used to obtain two separate solutions for the E-plane far field pattern of an aperture-matched horn antenna. This particular horn antenna consists of a standard pyramidal horn with the following modifications: a rolled edge section attached to the aperture edges and a curved throat section. The resulting geometry provides significantly better performance in terms of the pattern, impedance, and frequency characteristics than normally obtainable. The moment method is used to calculate the E-plane pattern and voltage standing-wave ratio (VSWR) of the antenna. However, at higher frequencies, the moment method requires large amounts of computation time. On the other hand, the uniform geometrical theory of diffraction provides a quick and efficient high frequency solution for the E-plane field pattern. This procedure has been successfully applied to design a compact range feed horn.

Heedy, D. J.↗
DOE OSTI2023

Analysis of Coronado State Historic Site artifacts using X‐rays

Abstract Two historic‐period metal artifacts were provided by the New Mexico Historic Sites to Los Alamos National Laboratory for non‐destructive analysis. The artifacts were a crossbow quarrel (or bolthead) and a reliquary pendant recovered from Kuaua Pueblo (also known as the Coronado Historic Site) in Bernalillo, NM. The quarrel is a heavily patinated metal that had been flattened due to compressive forces. The pendant consisted of a metal casing that had previously surrounded two center gemstones on the front and rear face of the pendant. The gemstone in the rear setting had fractured and was displaced from the setting, leaving only a small, loose fragment within the pendant for study. The front gem appeared to be very dark, near‐black in color, and the fragment of the rear gem was a bright red color. The artifacts were analyzed to ascertain their composition and glean insight into their provenance using the following X‐ray techniques: X‐ray computed tomography, confocal micro X‐ray fluorescence, and X‐ray diffraction. Infrared spectroscopy and electron microscopy were used on selected areas. Ultraviolet Raman spectra were collected on the two gems and the pendant. The metal material of the artifacts was found to be primarily composed of copper. The gems in the pendant were composed of manganese (front gem) and calcium (side gem).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Densification and microstructure features of lithium hydride fabrication

The manufacturing of lithium hydride (LiH) utilizing uniaxial pressing, which offers fabrication with tailorable properties via microstructure control, can lead to the expansion in application of LiH while bypassing the challenges presented by historical casting manufacturing techniques. Through control of consolidation conditions such as pressure, temperature, dwell time and powder load, the presented work highlights the densification of LiH, with an emphasis on quantifying oxygen content, for applications requiring a specific density range necessary for optimized material performance. Karl Fischer Titration and X-ray Diffraction proved useful in determining oxygen and phase content while Computed Tomography and Scanning Electron Microscopy provided structural analysis. The temperature dependent densification of LiH fit with an Arrhenius term resulted in an activation energy of 21.2 kJ/mol. Images of fractured surfaces of LiH pressed at 500 °C revealed drastic grain coarsening, aided by the presence of oxygen impurities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Machine Learning Automated Analysis of Enormous Synchrotron X-ray Diffraction Datasets

X-ray diffraction (XRD) data analysis can be a time-consuming and laborious task. Deep neural network (DNN) based models trained with synthetic XRD patterns have been proven to be a highly efficient, accurate, and automated method for analyzing common XRD data collected from solid samples in ambient environments. However, it remains unclear whether synthetic XRD-based models can be effective in solving micro(μ)-XRD mapping data for in situ experiments involving liquid phases, which always have lower quality and significant artifacts. In this study, we collected μ-XRD mapping data from a LaCl 3 -calcite hydrothermal fluid system and trained two categories of models to analyze the experimental XRD patterns. Here, the models trained solely with synthetic XRD patterns showed low accuracy (as low as 64%) when solving experimental μ-XRD mapping data. However, the accuracy of the DNN models significantly improved (90% or above) when we trained them with a data set containing both synthetic and a small number of labeled experimental μ-XRD patterns. This study highlights the importance of labeled experimental patterns in training DNN models to solve μ-XRD mapping data from in situ experiments involving liquid phases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

State-of-Charge Investigation of Lithium Manganese Dioxide Primary Batteries Utilizing X-ray Computed Tomography

Lithium primary batteries (LPBs) represent a class of energy storage devices, uniquely suited for mission-critical applications including emergency backup power, aerospace and defense electronics, implantable medical devices, and remote sensing. Despite their technological maturity and distinct advantages over rechargeable lithium-ion batteries (i.e., superior shelf life and operational simplicity), state-of-charge (SoC) estimation in these batteries remains a persistent challenge due to the lack of a reliable, quantifiable diagnostic technique. In this work, we investigate X-ray computed tomography (X-CT) as a transformative and accurate SoC estimation technique for LPBs. Results gained through X-CT measurements reveal systematic, quantifiable structural changes in cathode morphology and geometry during discharge, establishing a direct structural basis for SoC estimation, with a maximum relative standard deviation of 2.3%. This work establishes a pathway toward operando, imaging-driven SoC diagnostics that can significantly enhance the reliability of SoC estimation in LPBs.

25 ENERGY STORAGE↗
NASA NTRS1987

New main reflector, subreflector and dual chamber concepts for compact range applications

A compact range is a facility used for the measurement of antenna radiation and target scattering problems. Most presently available parabolic reflectors do not produce ideal uniform plane waves in the target zone. Design improvements are suggested to reduce the amplitude taper, ripple and cross polarization errors. The ripple caused by diffractions from the reflector edges can be reduced by adding blended rolled edges and shaping the edge contour. Since the reflected edge continues smoothly from the parabola onto the rolled surface, rather than being abruptly terminated, the discontinuity in the reflected field is reduced which results in weaker diffracted fields. This is done by blending the rolled edges from the parabola into an ellipse. An algorithm which enables one to design optimum blended rolled edges was developed that is based on an analysis of the continuity of the surface radius of curvature and its derivatives across the junction. Futhermore, a concave edge contour results in a divergent diffracted ray pattern and hence less stray energy in the target zone. Design equations for three-dimensional reflectors are given. Various examples were analyzed using a new physical optics method which eliminates the effects of the false scattering centers on the incident shadow boundaries. A Gregorian subreflector system, in which both the subreflector and feed axes are tilted, results in a substantial reduction in the amplitude taper and cross polarization errors. A dual chamber configuration is proposed to eliminate the effects of diffraction from the subreflector and spillover from the feed. A computationally efficient technique, based on ray tracing and aperture integration, was developed to analyze the scattering from a lossy dielectric slab with a wedge termination.

Pistorius, C. W. I.↗
NASA NTRS2006

Optics Program Modified for Multithreaded Parallel Computing

A powerful high-performance computer program for simulating and analyzing adaptive and controlled optical systems has been developed by modifying the serial version of the Modeling and Analysis for Controlled Optical Systems (MACOS) program to impart capabilities for multithreaded parallel processing on computing systems ranging from supercomputers down to Symmetric Multiprocessing (SMP) personal computers. The modifications included the incorporation of OpenMP, a portable and widely supported application interface software, that can be used to explicitly add multithreaded parallelism to an application program under a shared-memory programming model. OpenMP was applied to parallelize ray-tracing calculations, one of the major computing components in MACOS. Multithreading is also used in the diffraction propagation of light in MACOS based on pthreads [POSIX Thread, (where "POSIX" signifies a portable operating system for UNIX)]. In tests of the parallelized version of MACOS, the speedup in ray-tracing calculations was found to be linear, or proportional to the number of processors, while the speedup in diffraction calculations ranged from 50 to 60 percent, depending on the type and number of processors. The parallelized version of MACOS is portable, and, to the user, its interface is basically the same as that of the original serial version of MACOS.

Lou, John↗
NASA NTRS1981

Layered synthetic microstructures as Bragg diffractors for X rays and extreme ultraviolet - Theory and predicted performance

The theory of X-ray diffraction by periodic structures is applied to the layered synthetic microstructures (LSMs) made possible by recent developments in thin film technology, and approximate formulas for estimating their performance are presented. A more complete computation scheme based on optical multilayer theory is also described, and it is shown that the diffracting properties may be tailored to specific applications by adjusting the refractive indices and thicknesses of the component layers. The theory may be modified to take account of imperfections in the LMS structure, and the properties of nonperiodic structures thereby computed. Structures with high integrated reflectivity constructed according to the methods defined have potential application in many areas of X-ray or EUV research and instrumentation.

Underwood, J. H.↗