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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Laue-DIALS: Open-source software for polychromatic x-ray diffraction data

Most x-ray sources are inherently polychromatic. Polychromatic (“pink”) x-rays provide an efficient way to conduct diffraction experiments as many more photons can be used and large regions of reciprocal space can be probed without sample rotation during exposure—ideal conditions for time-resolved applications. Analysis of such data is complicated, however, causing most x-ray facilities to discard >99% of x-ray photons to obtain monochromatic data. Key challenges in analyzing polychromatic diffraction data include lattice searching, indexing and wavelength assignment, correction of measured intensities for wavelength-dependent effects, and deconvolution of harmonics. We recently described an algorithm, Careless, that can perform harmonic deconvolution and correct measured intensities for variation in wavelength when presented with integrated diffraction intensities and assigned wavelengths. Here, we present Laue-DIALS, an open-source software pipeline that indexes and integrates polychromatic diffraction data. Laue-DIALS is based on the dxtbx toolbox, which supports the DIALS software commonly used to process monochromatic data. As such, Laue-DIALS provides many of the same advantages: an open-source, modular, and extensible architecture, providing a robust basis for future development. We present benchmark results showing that Laue-DIALS, together with Careless, provides a suitable approach to the analysis of polychromatic diffraction data, including for time-resolved applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Ultrafast all-optical diffraction switching using semiconductor metasurfaces

Ultrafast all-optical switching using Mie resonant metasurfaces requires both on-demand tunability of the wavefront of the light and ultrafast time response. However, devising a switching mechanism that has a high contrast between its “on” and “off” states without compromising speed is challenging. Here, we report the design of a tunable Mie resonant metasurface that achieves this behavior. Our approach utilizes a diffractive array of semiconductor resonators that support both dipolar and quadrupolar Mie resonances. By balancing the strengths of the dipole and quadrupole resonances, we can suppress radiation into the first diffraction order, thus creating a clearly delineated “off”-state at the operating wavelength. Then, we use optical injection of free- carriers to spectrally shift the multipoles and rebalance the multipole strengths, thereby enabling radiation into the diffraction order—all on an ultrafast timescale. We demonstrate ultrafast off-to-on switching with I on /I off ≈ 5 modulation of the diffracted intensity and ultrafast on-to-off switching with Ion/Ioff ≈ 9 modulation. Furthermore, both switches exhibit a fast τ tr ≈ 2.7 ps relaxation time at 215 μJ cm -2 pump fluence. Further, we show that for higher fluences, the temporal response of the metasurface is governed by thermo-optic effects. This combination of multipole engineering with lattice diffraction opens design pathways for tunable metasurface-based integrated devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Methods for neutron diffraction studies on hydride superconductors and other metal hydrides

High-pressure neutron diffraction is an extremely useful technique in the quest for making and understanding novel hydride superconductors. Neutron diffraction can be used to directly determine elemental stoichiometries and atomic positions of many light elements such as hydrogen or deuterium, even in the presence of heavy elements such as rare-earth metals. In this work, we report on the current status and ongoing developments on high-pressure neutron diffraction for hydride superconductors and other metal hydrides with a special focus on current advancements at the Spallation Neutrons and Pressure (SNAP) beamline of the Spallation Neutron Source at Oak Ridge National Laboratory. For broader context, an overview of high-pressure neutron diffractometers and pressure cells is included together with insight into critical sample considerations. There, attention is given to the requirements for powdered hydride samples and the need for deuterium rather than hydrogen. Additionally, the advantages of angular access and data representation as possible at SNAP are described. We demonstrate the current capability for high-pressure neutron diffraction on two different samples created via hydrogen gas loading, specifically pure deuterium and nickel-deuteride. The deuterium example highlights the usefulness of adding sample materials that facilitate the formation of a good powder while the nickel-deuteride example demonstrates that atomic deuterium positions and stoichiometry can be directly determined. Both examples highlight the importance of large scattering apertures. These enable investigation of the data resolved by scattering angle that is needed to identify parasitic peaks and background features. Finally, future directions beyond current high-pressure neutron powder diffraction are also discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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 OSTI2024

Random Forest Prediction of Crystal Structure from Electron Diffraction Patterns

Transmission electron microscopy (TEM) diffraction patterns are regularly used to determine the structure of crystalline materials. Electron diffraction is the most common method to solve for unknown or partially known crystal structures, as it provides direct and interpretable feedback on the orientation of crystal grains under the beam [1]. However, it remains a challenge to determine the crystal structure of a new material or even a new phase of an existing material. Analysis of such materials commonly requires manual exploration and comparison with simulated diffraction patterns. This is often a time consuming process with no obvious start point when many similar structures are possible, and this method cannot be used to determine crystal structure or orientation from structures not included in the diffraction libraries. Therefore, we have developed a machine learning model to determine the crystal structure of a material from its electron diffraction pattern.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-pressure neutron diffraction at ultra-low temperature

Neutron diffraction is a powerful tool in the study of quantum materials and associated emergent phenomena as it allows for direct detection of magnetic structure even at ultra-low temperatures. As pressure can drive systems across quantum critical points and tune emergent behaviors at the quantum scale, coupling neutron diffraction with extreme conditions of high pressure at (ultra-)low temperatures has been a key research target over decades. This has proven challenging as magnetic neutron diffraction typically requires large sample volumes due to flux limitations, whereas high-pressure studies require small sample volumes due to pressure limitations. Combining these two contradictory requirements poses many difficulties, but also brings opportunities in research and development. Here, we address these shortcomings through the use of a diamond anvil cell equipped with polycrystalline anvils with relatively large sample volumes coupled with the high neutron flux made available by the high-pressure diffractometer of the Spallation Neutron Source. This particular diamond anvil cell configuration has previously proven useful for single-crystal samples and is here coupled with the ultra-low temperatures of a dilution refrigerator for the first time. Our study on a single crystal of Yb 2 ⁢O 3 successfully collected magnetic neutron diffraction data at 5.3 GPa below 200 mK inside a dilution refrigerator. We have performed a detailed analysis of the magnetic diffraction data to investigate the magnetic structure under pressure and observed a subtle shift in the transition temperature. This development will open the door for future studies on magnetic materials with these much-desired coupled extremes of high pressure and ultra-low temperatures.

Wu, Yan [Oak Ridge National Laboratory (ORNL), Oak↗
DOE OSTI2022

Skopi: a simulation package for diffractive imaging of noncrystalline biomolecules

X-ray free-electron lasers (XFELs) have the ability to produce ultra-bright femtosecond X-ray pulses for coherent diffraction imaging of biomolecules. While the development of methods and algorithms for macromolecular crystallography is now mature, XFEL experiments involving aerosolized or solvated biomolecular samples offer new challenges in terms of both experimental design and data processing. Skopi is a simulation package that can generate single-hit diffraction images for reconstruction algorithms, multi-hit diffraction images of aggregated particles for training machine learning classifiers using labeled data, diffraction images of randomly distributed particles for fluctuation X-ray scattering algorithms, and diffraction images of reference and target particles for holographic reconstruction algorithms. Skopi is a resource to aid feasibility studies and advance the development of algorithms for noncrystalline experiments at XFEL facilities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Algorithms in Diffraction Profile Analysis

This chapter introduces several approaches to crystallographic structure refinement from diffraction profile data including the Rietveld method, global optimization methods, and Bayesian modeling. First, the Rietveld method and related nonlinear least squares approaches to analyzing diffraction profiles are briefly discussed. We then review the most common algorithms within global optimization as alternative methods of structure solution: grid search, simulated annealing, and genetic algorithms. As the Rietveld method is the standard tool for analyzing diffraction profile data, we catalogue its challenges and limitations. A Bayesian approach to diffraction profile analysis is presented as an alternative, along with several sampling algorithms including Gibbs sampling, variants of Metropolis sampling, Hamiltonian Monte Carlo, and approximate Bayesian computing. These sampling algorithms are applied to the fitting of a neutron diffraction profile from a National Institute of Standards and Technology silicon standard reference material, and their results are compared.

Singh, Susheela↗
DOE OSTI2022

To image, or not to image: class-specific diffractive cameras with all-optical erasure of undesired objects

Abstract Privacy protection is a growing concern in the digital era, with machine vision techniques widely used throughout public and private settings. Existing methods address this growing problem by, e.g., encrypting camera images or obscuring/blurring the imaged information through digital algorithms. Here, we demonstrate a camera design that performs class-specific imaging of target objects with instantaneous all-optical erasure of other classes of objects. This diffractive camera consists of transmissive surfaces structured using deep learning to perform selective imaging of target classes of objects positioned at its input field-of-view. After their fabrication, the thin diffractive layers collectively perform optical mode filtering to accurately form images of the objects that belong to a target data class or group of classes, while instantaneously erasing objects of the other data classes at the output field-of-view. Using the same framework, we also demonstrate the design of class-specific permutation and class-specific linear transformation cameras, where the objects of a target data class are pixel-wise permuted or linearly transformed following an arbitrarily selected transformation matrix for all-optical class-specific encryption, while the other classes of objects are irreversibly erased from the output image. The success of class-specific diffractive cameras was experimentally demonstrated using terahertz (THz) waves and 3D-printed diffractive layers that selectively imaged only one class of the MNIST handwritten digit dataset, all-optically erasing the other handwritten digits. This diffractive camera design can be scaled to different parts of the electromagnetic spectrum, including, e.g., the visible and infrared wavelengths, to provide transformative opportunities for privacy-preserving digital cameras and task-specific data-efficient imaging.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Materials Characterization Techniques Lecture Series: X-Ray Diffraction, A Summary of LANL's Materials Capabilities in MPA-11 [Slides]

This presentation provides an overview on X-Ray Diffraction (XRD) to cover background, fundamentals, limitations, best practices, applications, analysis, software, and resources. To summarize: XRD is a great tool for characterizing solid crystalline samples. X-Rays are E-Mag radiation and generate diffraction profiles based on the phase of the sample. Diffraction patterns are unique to the phase of the sample. Powder diffraction gives us better diffraction profiles. We can obtain both qualitative and quantitative data. Analysis requires us to know a little about our sample and a lot about our diffractometer.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multibeam Electron Diffraction

One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED), we scan a moderately converged electron probe over the sample to acquire thousands or even millions of sequential diffraction images, a technique that is especially appropriate for polycrystalline samples. However, due to the large Ewald sphere of TEM, excitation of Bragg peaks can be extremely sensitive to sample tilt, varying strongly for even a few degrees of sample tilt for crystalline samples. In this paper, we present multibeam electron diffraction (MBED), where multiple probe-forming apertures are used to create multiple scanning transmission electron microscopy (STEM) probes, all of which interact with the sample simultaneously. We detail designs for MBED experiments, and a method for using a focused ion beam to produce MBED apertures. We show the efficacy of the MBED technique for crystalline orientation mapping using both simulations and proof-of-principle experiments. We also show how the angular information in MBED can be used to perform 3D tomographic reconstruction of samples without needing to tilt or scan the sample multiple times. Finally, we also discuss future opportunities for the MBED method.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Diffraction gratings with two-orders-of-magnitude-enhanced dispersion rates for sub-meV resolution soft X-ray spectroscopy

Diffraction gratings with large angular dispersion rates are central to obtaining high spectral resolution in grating spectrometers operating over a broad spectral range from infrared to soft X-ray domains. The greatest challenge is of course to achieve large dispersion rates in the short-wavelength X-ray domain. Here it is shown that crystals in non-coplanar asymmetric X-ray Bragg diffraction can function as high-reflectance broadband soft X-ray diffraction gratings with dispersion rates that are at least two orders of magnitude larger than those that are possible with state-of-the-art man-made gratings. Additionally, this opens new opportunities to design and implement soft X-ray resonant inelastic scattering (RIXS) spectrometers with spectral resolutions that are up to two orders of magnitude higher than what is currently possible, to further advance a very dynamic field of RIXS spectroscopy, and to make it competitive with inelastic neutron scattering. Examples of large-dispersion-rate crystal diffraction gratings operating near the 930 eV L 3 absorption edge in Cu and of the 2.838 keV L 3 -edge in Ru are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Interpretation of wide-angle x-ray diffraction patterns from mesophase pitch-based carbon fibers – a simulation and experimental study

Carbon fiber is a critical material in a wide range of industries, where it is highly valued for its high specific strength/stiffness, excellent wear resistance, efficient electrical and thermal transport properties, chemical resistance, and low coefficient of thermal expansion. The properties of a specific carbon fiber are closely tied to its structural characteristics at all length scales. Here, in this work, we applied wide-angle x-ray diffraction to a set of heat-treated mesophase pitch-based carbon fibers, with the goal of elucidating the crystalline structures as a function of fiber orientation. To assist with analysis and interpretation of the experimental data, we employed diffraction pattern simulations using the scalar and vector forms of the Debye scattering equation to determine the influence of basal plane orientation, crystalline ordering (turbostratic-graphitic), and basal plane asymmetry on the diffraction patterns. The results presented here suggest that growth of the transverse crystallites in mesophase pitch-based carbon fiber is fixed until graphitization temperatures are reached. The work completed here provides a framework for the analysis of carbon fiber and other oriented carbon-based materials via diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A phase-field diffraction model for thermo-hydro-mechanical propagating fractures

This paper introduces a novel diffraction based thermo-hydraulic–mechanical (THM) model for fracture propagation using a phase-field fracture (PFF) approach. The key innovation of the THM-PFF model lies in its integrated treatment of four solution variables—displacements, phase-field, pressure, and temperature—each governed by a combination of conservation of momentum (mechanics problem), a variational inequality (constrained minimization problem), mass conservation (pressure problem), and energy conservation (temperature problem). This leads to a new formulation of a coupled variational inequality system. A major advancement is the development of an extended fixed-stress algorithm, where displacements, phase-field, pressures, and temperatures are solved in a staggered sequence. An important aspect of this work is the global coupling of pressures and temperatures across the domain using diffraction systems, with diffraction coefficients defined by material parameters weighted by the diffusive phase-field variable. To ensure robust local mass conservation, we employ enriched Galerkin finite elements (EG) for both pressure and temperature diffraction equations. By enriching the continuous Galerkin basis functions with discontinuous piecewise constants, EG accurately represents solution and parameter discontinuities while preserving local mass and energy conservation—crucial aspects for THM problems and realistic behavior. Moreover, the use of a predictor–corrector local mesh adaptivity scheme is employed, allowing the model to handle small phase-field length-scale parameters while maintaining high numerical accuracy and reasonable computational cost. Furthermore, these new model and algorithmic developments represent significant advances in the field and have been substantiated through rigorous numerical tests.

Diffraction systems↗
DOE OSTI2026

Super-resolution model for overlapping peak detection and improved spatial resolution in high-energy diffraction microscopy

Reconstruction quality in Far-field High-Energy Diffraction Microscopy (FF-HEDM) is limited by the spatial resolution of area detectors and the frequent occurrence of overlapping diffraction spots. To address these challenges, we developed a super-resolution (SR) framework using convolutional neural networks (CNNs) to recreate 2D diffraction peaks at up to ×8 resolution from raw detector data. A specialized simulation tool was created to generate synthetic training datasets with varying degrees of peak overlap. Integrated into the Microstructural Imaging using Diffraction Analysis Software (MIDAS), the SR model improves the spatial accuracy and precision of 3D grain reconstruction by an order of magnitude. This approach provides a robust solution for investigation of complex micromechanical states and material classes where the analysis is limited by the presence of overlapping peaks. Furthermore, the methodology developed here can potentially be extended to other techniques that require sub-pixel accuracy for high-fidelity data analysis.

High-energy diffraction microscopy↗
DOE OSTI2024

Surface structure of Sn doped β-Ga 2 O 3 (010) p(1×1) studied by quantitative low energy electron diffraction

Here, we have studied the surface structure of a single crystal β-Ga 2 O 3 (010) using quantitative Low Energy Electron Diffraction (LEED) and X-ray photoelectron spectroscopy (XPS). The XPS measurements show spectra typical of stoichiometric Ga 2 O 3 with a clean surface. LEED consistently shows a p(1x1) pattern, free of surface reconstruction. Quantitative LEED I(V) curves are acquired for 41 distinct diffraction spots. The experimental I(V) curves are compared to simulations over the first five layers. The best fits to the experimental LEED I(V) curves acquired at all diffraction spots are then used to calculate the interplanar relaxation and atomic rumpling. Significant atomic rumpling and interplanar relaxation are found over the first 5 atomic layers. As a result of rumpling a polarization of ~ 2 μC/cm 2 develops in the topmost surface layer. The structural results are in good agreement with previous density functional theory calculations and experimental X-ray photoelectron diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A reference-area-free strain mapping method using precession electron diffraction data

Here, in this work, we developed a method using precession electron diffraction data to map the residual elastic strain at the nano-scale. The diffraction pattern of each pixel was first collected and denoised. Template matching was then applied using the center spot as the mask to identify the positions of the diffraction disks. Statistics of distances between the selected diffracted disks enable the user to make an informed decision on the reference and to generate strain maps. Strain mapping on an unstrained single crystal sapphire shows the standard deviation of strain measurement is 0.5%. With this method, we were able to successfully measure and map the residual elastic strain in VO 2 on sapphire and martensite in a Ni 50.3 Ti 29.7 Hf 20 shape memory alloy. This approach does not require the user to select a “strain-free area” as a reference and can work on datasets even with the crystals oriented away from zone axes. This method is expected to provide a robust and more accessible alternative means of studying the residual strain of various material systems that complements the existing algorithms for strain mapping.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

High-Temperature Neutron Diffraction Study of Vanadium and Vanadium–Niobium Null-Matrix Alloy for Spectrum Normalization

This study systematically evaluates a vanadium–niobium (V 94.1 Nb 5.9 ) null-matrix alloy as a reference material for neutron spectrum normalization and compares its performance with that of pure vanadium under identical experimental conditions. Neutron diffraction experiments are conducted on the VULCAN Engineering Materials Diffractometer at the Spallation Neutron Source, Oak Ridge National Laboratory, over a temperature range from room temperature to 1200 °C under vacuum. Pure vanadium exhibited distinct Bragg peaks across all temperatures, with its diffraction behavior influenced by both sample orientation and temperature. As the temperature increased, the diffraction peaks shifted to larger d-spacings and decreased in intensity, while spectral deviation near d ≈ 2.8 Å exceeded 10% at 1200 °C. In contrast, the V–Nb alloy produced a nearly featureless spectrum over the full d-spacing range, confirming near-complete cancellation of coherent scattering over the wide temperature range. Its spectra were insensitive to sample orientation, temperature, and microstructural evolution, with spectral deviation around d ≈ 2.8 Å exceeded 5% at 1200 °C. In conclusion, these results demonstrate that the V–Nb null-matrix alloy provides a thermally stable, efficient, and reliable normalization standard for time-of-flight diffractometers or other instrument where it is needed, enabling reduced data acquisition time and improved data quality in high-temperature neutron diffraction experiments.

Alloys↗