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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 37 records · Page 2
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 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 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 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↗
DOE OSTI2026

The quantum evolutions of the diffractive transverse-momentum dependent gluon distribution

Using the Colour Glass Condensate description of electron-nucleus collisions at high energy, we study the diffractive production of a pair of jets with transverse momenta much larger than the nuclear saturation momentum Q s . At leading order in the QCD coupling, the di-jet cross-section exhibits transverse-momentum dependent (TMD) factorisation, with a gluon diffractive TMD distribution (DTMD) which is controlled by gluon saturation and describes the transverse-momentum imbalance between the produced jets. The next-to-leading corrections generate the various quantum evolutions of the diffractive gluon distribution. We focus on the Collins-Soper-Sterman (CSS) evolution which describes the change in the gluon DTMD when increasing the “hard scale” (the typical transverse momentum of the di-jets). We consider two different representations for this equation, one in transverse-momentum space, the other one in transverse-coordinate space. They are not fully equivalent with each other (despite being related by a Fourier transform) because of the respective boundary conditions. These conditions encode the essential physics of gluon saturation together with the effects of two other types of quantum evolution: the BK/JIMWLK evolution over the rapidity gap (“inside the Pomeron”) and the DGLAP evolution outside the rapidity gap (“within the diffractive system”). We demonstrate that, due to gluon saturation, one can compute both the boundary conditions and the CSS solutions mostly from first principles, without the need for a non-perturbative Sudakov. We numerically find a good agreement between the CSS solutions in the two aforementioned representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Non-linear enhancement of ultrafast X-ray diffraction through transient resonances

Diffraction-before-destruction imaging with ultrashort X-ray pulses can visualize non-equilibrium processes, such as chemical reactions, with sub-femtosecond precision in the native environment. Here, a nanospecimen diffracts a single X-ray flash before it disintegrates. The sample structure can be reconstructed from the coherent diffraction image (CDI). State-of-the-art X-ray snapshots lack high spatial resolution because of weak diffraction signal. Bleaching effects from photo-ionization significantly restrain image brightness scaling. We find that non-linear transient ion resonances can overcome this barrier if X-ray laser pulses are shorter than in most experiments. We compared snapshots from individual ≈ 100 nm Xe nanoparticles as a function of pulse duration and incoming X-ray fluence. Our experimental results and Monte Carlo simulations suggest that transient resonances can increase ionic scattering cross sections significantly beyond literature values. This provides a novel avenue towards substantial improvement of the spatial resolution in CDI in combination with sub-femtosecond temporal precision at the nanoscale.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Unveiling nano-scale crystal deformation using coherent X-ray dynamical diffraction

Visualization of internal deformation fields in crystalline materials helps bridge the gap between theoretical models and practical applications. Applying Bragg coherent diffraction imaging under X-ray dynamical diffraction conditions provides a promising approach to the longstanding challenge of investigating the deformation fields in micron-sized crystals. Here, we present an automatic differentiation-based reconstruction method that integrates dynamical scattering theory to accurately reconstruct deformation fields in large crystals. Using this forward model, our simulated and experimental results demonstrate that three-dimensional local strain information inside a large crystal can be accurately reconstructed under coherent X-ray dynamical diffraction conditions with Bragg coherent X-ray diffraction imaging. These findings open an avenue for extending the investigation of local deformation fields to microscale crystals while maintaining nanoscale resolution, leveraging the enhanced coherence and brightness of advanced X-ray sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Energy-resolved neutron imaging and diffraction including grain orientation mapping using event camera technology

Time-of-flight neutron diffraction and energy-resolved imaging each provide unique perspectives into material properties. Neutron diffraction is useful for assessing microstructural parameters such as phase composition, texture, and dislocation densities, though it typically provides averaged data over the sampled volume. Energy-resolved imaging, on the other hand, offers both spatial and spectral information by detecting Bragg edges and neutron absorption resonances, which enables detailed mapping of microstructure and isotopic composition. When combined, these techniques have the potential to enrich our understanding of material behavior across different scales, enhancing our understanding of complex materials. Traditionally, these modalities are conducted on separate instruments, which is time-consuming and poses challenges for data integration. Here, we report the integration of the LumaCam, an event-mode energy-resolved neutron imaging camera with the HIPPO time-of-flight diffractometer at LANSCE. This integration enables simultaneous diffraction and imaging across the full spectrum, with analysis optimized for diffraction and Bragg-edge imaging in the thermal range (0.45–10 Å) and resonance imaging in the epithermal range (0.5–3000 eV), facilitating comprehensive multi-modal analysis. We demonstrate its capabilities through case studies, including spatial mapping of grain orientations in a steel sample and accurate thickness estimations for irregular samples including a depleted uranium cylinder and a natural silver-containing mineral specimen. The combined setup enhances real-time sample alignment and provides comprehensive data for crystal structure, texture, and isotopic composition analysis. This approach opens new possibilities for advanced applications in nuclear engineering, archaeology, and materials science.

36 MATERIALS SCIENCE↗
DOE OSTI2025

X-ray and neutron diffraction patterns of the AlCrTiV high-entropy alloy and quaternary Heusler structures

The quaternary alloy AlCrTiV has been proposed as both a lightweight high-entropy alloy and also a functional spin filter material based on the Heusler structure. Experimental investigations to-date, based on X-ray diffraction, offer conflicting interpretations of the structure. Here we simulate diffraction patterns of the various proposed structures to show that neutron diffraction, in particular, can reveal the nature of long-range chemical order and discriminate among distributions of the refractory transition metals. Magnetic contributions to the neutron diffraction are also discussed.

Kalliney, Nedjma [Carnegie Mellon Univ., Pittsburg↗
DOE OSTI2024

Random forest prediction of crystal structure from electron diffraction patterns incorporating multiple scattering

Diffraction is the most common method to solve for unknown or partially known crystal structures. However, it remains a challenge to determine the crystal structure of a new material that may have nanoscale size or heterogeneities. Here, in this study, we train an architecture of hierarchical random forest models capable of predicting the crystal system, space group, and lattice parameters from one or more unknown two-dimensional electron diffraction patterns. Our initial model correctly identifies the crystal system of a simulated electron diffraction pattern from a 20-nm-thick specimen of arbitrary orientation 67% of the time. We achieve a topline accuracy of 79% when aggregating predictions from ten patterns of the same material but different zone axes. The space group and lattice predictions range from 70% to 90% accuracy and median errors of 0.01-0.5Å, respectively, for cubic, hexagonal, trigonal, and tetragonal crystal systems while being less reliable on orthorhombic and monoclinic systems. We apply this architecture to a four-dimensional scanning transmission electron microscopy scan of gold nanoparticles, where it accurately predicts the crystal structure and lattice constants. These random forest models can be used to significantly accelerate the analysis of electron diffraction patterns, particularly in the case of unknown crystal structures. Additionally, due to the speed of inference, these models could be integrated into live transmission electron microscopy experiments, allowing real-Time labeling of a specimen.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Conditional diffusion machine-learning framework for mapping valence electron distribution from convergent beam electron diffraction

Quantitative convergent beam electron diffraction (CBED) enables determination of aspherical valence electron distributions through refinement of low-order structure factors, which are highly sensitive to chemical bonding and charge density variations. However, conventional quantitative CBED (QCBED) requires solving a highly nonlinear inverse problem with many coupled parameters, and computationally intensive dynamical diffraction calculations, making it time-consuming and difficult to apply to complex systems. More broadly, reconstructing charge density and orbital electron distribution from diffraction data has long been a central challenge in both x-ray and electron crystallography. Here, in this study, we introduce an artificial-intelligence (AI)-based framework that replaces traditional refinement with a data-driven inverse solver. Using a large synthetic CBED dataset generated by Bloch-wave simulations, we train a conditional diffusion model to directly infer crystal structural parameters and multipole density formalism parameters, and hence valence electron distributions, from CBED patterns alone. By learning from forward simulations across realistic parameter space, the model effectively solves the inverse problem. Compared with direct regression approaches, the diffusion-based framework provides posterior parameter distributions for rigorous uncertainty quantification while preserving quantitative fidelity and reducing analysis time by orders of magnitude. By eliminating the need for external single-crystal x-ray diffraction data and complex nonlinear refinement, this approach enables practical, high-throughput, and in situ quantitative CBED, enabling real-time mapping of valence electron distributions and their correlation with functional responses in quantum and energy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Analyzer-based X-ray phase contrast imaging using the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut crystal

An analyzer-based X-ray phase contrast imaging experiment employing the forward-diffracted o-beam in a few-millimetre-thick Bragg-case asymmetrically cut analyzer crystal has been implemented and tested in a geometry similar to that used in conventional radiography. The high angular stability requirements were overcome using specially designed crystals and a closed-loop feedback intensity system, monitoring the intensity of the diffracted h-beam. Analyzer-based images (ABis) taken at different angular positions on the forward-diffracted o-beam rocking curve show different contrasts, as expected. However, the ABis did not show sharp borders. This was closely investigated by X-ray topography and Δ d / d mapping and was attributed to the stresses caused by the analyzer crystal's own weight in the bulk. Further investigation of the crystal design using finite element analysis coupled with dynamical theory of X-ray diffraction is envisaged.

Honnicke, Marcelo Goncalves (ORCID:000000033276432↗
DOE OSTI2025

Massively parallel and universal approximation of nonlinear functions using diffractive processors

Nonlinear computation is essential for a wide range of information processing tasks, yet implementing nonlinear functions using optical systems remains a challenge due to the weak and power-intensive nature of optical nonlinearities. Overcoming this limitation without relying on nonlinear optical materials could unlock unprecedented opportunities for ultrafast and parallel optical computing systems. Here, we demonstrate that large-scale nonlinear computation can be performed using linear optics through optimized diffractive processors composed of passive phase-only surfaces. In this framework, the input variables of nonlinear functions are encoded into the phase of an optical wavefront—e.g., via a spatial light modulator (SLM)—and transformed by an optimized diffractive structure with spatially varying point-spread functions to yield output intensities that approximate a large set of unique nonlinear functions–all in parallel. We provide proof establishing that this architecture serves as a universal function approximator for an arbitrary set of bandlimited nonlinear functions, also covering wavelength-multiplexed nonlinear functions as well as multi-variate and complex-valued functions that are all-optically cascadable. Our analysis also indicates the successful approximation of typical nonlinear activation functions commonly used in neural networks, including the sigmoid, tanh, ReLU (rectified linear unit), and softplus. We numerically demonstrate the parallel computation of one million distinct nonlinear functions, accurately executed at wavelength-scale spatial density at the output of a diffractive optical processor. Furthermore, we experimentally validated this framework using in situ optical learning and approximated 35 unique nonlinear functions in a single shot using a compact setup consisting of an SLM and an image sensor. These results establish diffractive optical processors as a scalable platform for massively parallel universal nonlinear function approximation, paving the way for new capabilities in analog optical computing based on linear materials.

Rahman, Md Sadman Sakib [University of California,↗
DOE OSTI2026

New perspectives on materials and device dynamics using time-resolved full-field diffraction X-ray imaging

Understanding how materials evolve during synthesis, processing, or device operation requires experimental access to structural dynamics across wide ranges of length and time scales, often in bulk samples or even within packaged devices. Time-resolved full-field diffraction X-ray microscopy has recently emerged as a powerful way to meet this need by combining the penetration and structural sensitivity of X-ray diffraction with objective-lens-based magnification, sensitive high-resolution X-ray imaging detectors, and pump-probe and real-time imaging strategies. Advances in full-field X-ray diffraction microscopy, often termed dark-field X-ray microscopy (DFXM), enable simultaneous imaging of extended fields of view while retaining crystallographic selectivity. Time-resolved DFXM promises to enable advances in materials processing and dynamics, electrochemical and photochemical processes, and the design of electronic devices. This Perspective summarizes the key instrumental concepts that define the performance of these methods, including the choice of imaging optics, detector considerations, and the impact of source time structure at synchrotron light sources and X-ray free-electron lasers (XFELs). We discuss the simultaneous use of complementary imaging modes that are increasingly used in practice. The early demonstrations of the potential of time-resolved DFXM include real-time defect and grain-boundary dynamics during metal annealing, stroboscopic imaging of functional devices with high strain sensitivity, and ultrafast pump-probe implementations at XFELs that directly visualize acoustic-wave propagation and energy dissipation in bulk crystals.

Dark-field X-ray microscopy↗
DOE OSTI2025

Multiframe X-ray diffraction on the OMEGA EP laser

A method of measuring multiple temporally resolved powder x-ray diffraction measurements during a single dynamic compression laser experiment has been demonstrated on the OMEGA EP laser. Up to four time-gated snapshots of the x-ray diffraction pattern are collected on an ultrafast x-ray framing camera with a 2θ scattering angle coverage of 48°–65° and 400-ps temporal resolution with the potential for 10°–160° and 200-ps resolution. X-ray diffraction snapshots capture the transformation to a high-pressure β phase in ramp-compressed Zr, constraining the atomic structure and pressure–density equation-of-state in a single shot. Here, this platform will be used to constrain transition pressures, understand the role of kinetics, and verify the existence of hysteresis and metastability on phase transformations at the lattice level under single-shot dynamic compression.

47 OTHER INSTRUMENTATION↗