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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

LaueMatching: an approach for rapid and robust indexing of Laue diffraction patterns

Traditional Laue diffraction pattern indexing often struggles with noisy data, weak signals, peak overlap and missing reflections, particularly from complex or deformed microstructures. Here, we introduce LaueMatching, a high-throughput indexing algorithm designed to overcome these limitations. LaueMatching utilizes a fundamentally different approach based on direct pattern correlation: experimentally pre-processed images are compared against a comprehensive pre-computed library of simulated diffraction patterns corresponding to a dense grid of possible orientations. This approach bypasses the need for explicit peak identification and fitting, steps that are often a failure point for traditional methods. The algorithm rapidly and robustly indexes multiple crystallographic orientations and crystal systems simultaneously, even from challenging patterns. LaueMatching's effectiveness and accuracy have been rigorously tested and validated on diverse experimental (Ni, Al, EuAl 2 O 4 ) and simulated diffraction patterns, demonstrating high-fidelity orientation refinement. Code to implement this approach on both CPU and GPU resources can be downloaded from https://github.com/AdvancedPhotonSource/LaueMatching.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diffraction Measurement of Reaction Products in Shock Compressed TATB on the NIF

The shock-induced reaction of high explosives to gaseous and solid reaction products is a rapid, complex process. Understanding solid reaction product structure and formation kinetics is essential in determining the high-pressure equation of state of these multicomponent systems. We use the National Ignition Facility (NIF) to shock compress ~500-µm thick pressed powder high-explosive TATB samples to 70-135 GPa and collect in situ structural data on detonation byproducts using the TARDIS X-ray diffraction diagnostic. Velocimetry is used to record the transmitted compression wave profile, which is well described by Cheetah hydrocode simulations coupled with a reactive flow model, providing strong evidence of reaction in the TATB sample. While an unambiguous determination of the product phases was not possible owing to the low signal-to-noise quality of the diffraction signal, X-ray diffraction data of the product phases formed within the first 50 ns of the reaction is most consistent with a mixture of amorphous products and crystalline hexagonal diamond.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Extreme Longitudinal Compression of Optimized Beams for MEV Ultrafast Electron Diffraction (Final Technical Report)

We worked out the design of a high repetition rate MeV energy ultrafast electron diffraction instrument based on the existing Cornell photoinjector, which can readily be applied to the presented findings. This example is a blueprint of other similarly arranged UED setups. Using particle tracking simulations in conjunction with multiobjective genetic algorithm optimization, we explored the smallest bunch lengths, emittance, and probe spot sizes achievable. As two limits, we defined stroboscopic conditions (with single electrons per pulse) and operation with 10 5 electrons per bunch which may be suitable for single-shot diffraction images. In the stroboscopic case, the flexibility provided by the many cavity bunching and acceleration allows for longitudinal phase space linearization without a higher harmonic field, providing sub-fs bunch lengths at the sample. Given low emittance photoemission conditions, these small bunch lengths can be maintained with probe transverse sizes at the single micron (1 μm) scale and below. In the case of 10 5 electrons per pulse, we simulated state-of-the-art 5D brightness conditions: rms bunch lengths of 10 fs with 3-nm normalized emittances, while permitting repetition rates as high as 1.3 GHz. We showed that in conjunction with collimating apertures, a novel focusing scheme achieves very high-quality emittance compensation for the central core of the beam composing 40% of particles, for a resulting beam size of 5 μm (rms). Finally, to aid in the design of new SRF-based ultrafast electron diffraction machines, we simulated the trade-off between the number of cavities used and achievable bunch length and emittance. In the longitudinal dimension, we made use of the fact that MeV UED requires much lower energy than the 15-MeV maxi mum energy of Cornell’s CBETA injector, and we may therefore use several of the SRF cavities for bunch length compression. In practice, we used a genetic optimization algorithm to choose the phases and amplitudes of the cavities appropriately for optimal bunching. In the zero space charge case, we found that bunching and acceleration are distributed across the six cavities in a way that produces a linearizing effect. And we showed that the ultimate bunch length can be limited by time-of-flight differences arising from transverse size and transverse momentum spread. The space charge code developed and used for this development is now permanent part of the Bmad accelerator simulation code and has already contributed to other developments, e.g., for the EIC electron cooler design.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

In Situ High-Temperature Ultrafast Electron Diffraction through Integrated Furnace and MEMS Platforms

Temperature fundamentally governs phase stability, defect evolution, and transport behavior in materials. Despite its central role, direct measurements of structural evolution at elevated temperatures on ultrafast timescales have remained limited. Here, we report the design, integration, and validation of 2 complementary in situ heating platforms that substantially extend the thermal operating range of ultrafast electron diffraction (UED). A compact furnace-type heating stage enables stable diffraction measurements from room temperature to 800 K with ±0.1 K stability under ultrahigh vacuum, achieved through multi-sensor feedback control, dual air-cooling channels, and a thermally isolated motion stage. In parallel, a microelectromechanical system (MEMS)-based heating platform provides rapid thermal response and access to extreme temperatures ≥1,373 K with ±0.1 K stability over hundreds-micrometer regions while supporting simultaneous electrical biasing for electrothermal coupling studies. Absolute temperature calibration is established using diffraction-based thermometry via aluminum lattice expansion and independently validated through in situ melting of bismuth thin films. UED measurements further reveal pronounced temperature-dependent nonequilibrium lattice dynamics in bismuth, including modifications to electron–phonon coupling and Debye–Waller behavior, as well as enhanced ultrafast diffuse scattering in aluminum at elevated temperatures. Together, these developments establish a practical framework for quantitative, time-resolved studies of temperature-driven kinetics and nonequilibrium structural dynamics under extreme thermal environments.

Bai, Qianqian [Chinese Academy of Sciences (CAS), ↗
DOE OSTI2025

Quantification of grain rotation in bulk nanostructured copper via in situ heating white beam synchrotron X-ray diffraction

Grain rotation during microstructural relaxation under heating is conventionally studied extensively through transmission electron microscopy and simulations. However, there is a shortage in examining grain rotations at larger length and volume scales in bulk materials. It is critical to understand the thermal stability of bulk nanostructured metals, since those enhanced mechanical properties have been well recognized. Here, this study aimed to employ a white beam microdiffraction X-ray technique under in situ heating from 300 K to 1073 K at 12 K/min on a nanostructured copper processed by high-pressure torsion, yielding an initial grain size of ∼260 nm before the heating. Evaluation across a wide range of temperatures reveals transition temperatures associated with microstructural relaxation processes. By tracking separate Laue diffraction peaks stemming from individual grains, changes in their orientations can be estimated and quantified. This approach becomes particularly effective when the number of grains within the probed volume is reasonably small. At temperatures above 940 K, about 7.5 % of Cu grains are rotating at speeds of ∼2 × 10 –3 °/s. The radial direction of the disk specimen is found to be the preferred direction of grain rotation, with the rotation axis along the shear direction. Further analysis found no correlation between peak intensity and peak size, related to grain sizes and deviatoric strain, respectively, with rotation conditions or speed. These findings demonstrate that the diffraction technique utilizing white beam X-rays is a complementary and novel characterization tool for understanding microstructural evolution, especially in grain rotations, of bulk crystalline materials.

Grain orientation↗
DOE OSTI2024

Reaching the potential of electron diffraction

Microcrystal electron diffraction (MicroED) is an emerging structural technique in which submicron crystals are used to generate diffraction data for structural studies. Structures allow for the study of molecular-level architecture and drive hypotheses about modes of action, mechanisms, dynamics, and interactions with other molecules. Combining cryoelectron microscopy (cryo-EM) instrumentation with crystallographic techniques, MicroED has led to three-dimensional structural models of small molecules, peptides, and proteins and has generated tremendous interest due to its ability to use vanishingly small crystals. In this perspective, we describe the current state of the field for MicroED methodologies, including making and detecting crystals of the appropriate size for the technique, as well as ways to best handle and characterize these crystals. Our perspective provides insight into ways to unlock the full range of potential for MicroED to access previously intractable samples and describes areas of future development.

3D ED↗
DOE OSTI2026

Crystal Orientation and Defect Mapping in Electron-Beam-Sensitive Zeolites with Near-Axis Transmission Kikuchi Diffraction

Porous materials are vital in catalysis, energy conversion, and environmental remediation. Understanding structural heterogeneity in zeolites is key to linking synthesis, framework intergrowths, and catalytic performance, yet current methods for phase identification and spatial mapping lack sufficient resolution or throughput. We present a high-throughput approach using near-axis transmission Kikuchi diffraction in a scanning electron microscope, achieving high phase and spatial resolution for electron-beam-sensitive zeolites, including ZSM-5 and, for the first time, Zeolite A. Here, this method enables direct visualization of intergrowth features that critically affect catalytic and adsorption behavior, bridging the gap between ensemble-averaged X-ray diffraction and high-resolution but low-throughput transmission electron microscopy. Combining nanoscale mapping with statistical sampling is highly suited for machine-learning pipelines guiding new structure function understanding and could be extended to other beam-sensitive porous materials such as metal–organic or covalent–organic frameworks.

crystallography↗
DOE OSTI2025

Imaging the photochemistry of cyclobutanone using ultrafast electron diffraction: Experimental results

We investigated the ultrafast structural dynamics of cyclobutanone following photoexcitation at λ = 200 nm using gas-phase megaelectronvolt ultrafast electron diffraction. Our investigation complements the simulation studies of the same process within this special issue. It provides information about both electronic state population and structural dynamics through well-separable inelastic and elastic electron scattering signatures. We observe the depopulation of the photoexcited S 2 state of cyclobutanone with n3s Rydberg character through its inelastic electron scattering signature with a time constant of (0.29 ± 0.2) ps toward the S 1 state. The S 1 state population undergoes ring-opening via a Norrish Type-I reaction, likely while passing through a conical intersection with S 0 . The corresponding structural changes can be tracked by elastic electron scattering signatures. These changes appear with a delay of (0.14 ± 0.05) ps with respect to the initial photoexcitation, which is less than the S 2 depopulation time constant. This behavior provides evidence for the ballistic nature of the ring-opening once the S 1 state is reached. The resulting biradical species react further within (1.2 ± 0.2) ps via two rival fragmentation channels yielding ketene and ethylene, or propene and carbon monoxide. Furthermore, our study showcases the value of both gas-phase ultrafast diffraction studies as an experimental benchmark for nonadiabatic dynamics simulation methods and the limits in the interpretation of such experimental data without comparison with such simulations.

Carbon monoxide↗
DOE OSTI2025

High-resolution neutron diffraction determination of noncollinear antiferromagnetic order in the honeycomb magnetoelectric Fe 4 ⁢Nb 2⁢ O 9

Magnetoelectric systems offer potential for device applications exploiting coupled states between electric and magnetic properties. Among magnetoelectric materials, Fe 4 ⁢Nb 2 ⁢O 9 has attracted special attention because of its pronounced dielectric signal at high magnetic transition temperatures. However, the magnetic ground state, which is essential information for understanding its unusual magnetoelectricity, remains unclarified. Here, we report a noncollinear magnetic ground state of Fe 4 ⁢Nb 2 ⁢O 9 . To examine the magnetoelectric effect associated with sequential magnetic and structural transitions upon cooling, we conducted combined x-ray diffraction, magnetic susceptibility, magnetization, dielectric constant, and magnetodielectric experiments. Powder neutron diffraction experiments revealed a series of magnetic Bragg peaks and clear splitting of peaks via structural transition. Magnetic Rietveld refinements, combined with group theory analysis, determined a noncollinear antiferromagnetic structure including a significant 𝑐-axis moment component at 1.5 K. This article provides insights into the understanding of its magnetoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Adaptively coupled phase retrieval in multi-peak Bragg coherent diffraction imaging

Recent advances in Bragg coherent diffraction imaging (BCDI) experimental techniques permit routine measurement of multiple Bragg peaks from a single crystalline grain. The resulting images contain the full lattice distortion vector field which can be differentiated to provide lattice strain and rotation. With the advent of fourth-generation synchrotron light sources, such multi-peak datasets are produced at high rates, facilitating the need for rapid phase retrieval of the multiple peaks and subsequent image analysis. Here we describe and demonstrate a new implementation of a coupled phase retrieval technique for multi-peak BCDI which simultaneously treats each Bragg peak of the dataset and produces a three-dimensional image of the crystal's morphology and lattice distortion field. In addition, this method uses the redundant information contained in the various Bragg diffraction patterns to detect and suppress spurious signal appearing on the detector in a subset of the measurements. Compared with manual data editing, adaptive coupling produces a more consistent phase profile in reciprocal space and sharper surfaces in direct space, with no significant difference in computational cost. These improvements reduce the need for manual preprocessing and enable robust high-throughput analysis of multi-peak BCDI data, supporting near-real-time strain microscopy at modern synchrotron facilities.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Uncovering hidden bias in neutron diffraction residual strain measurements

When calculating residual strain via neutron or X-ray diffraction, uncertainties propagated from the peak fit are often inadequate to describe the true scatter of measurements about a singular strain state, such as one that should describe a macroscopic continuum. Because diffraction is inherently a selective process, orientation-dependent scatter arises from the sub-sampling of strong microstructure and strain gradients. This paper investigates the appropriateness of propagated uncertainties with reference to their original intention, i.e. noise about a mean value. Thirty-six unique orientations of strain measurements are taken at multiple locations within an additive friction-stir deposition component with fine-scale gradients (∼200 µm) of plastic strain, texture and residual elastic strain. Multiple strain and stress calculation pathways are compared: direct substitution of three measurements into Hooke's law, direct inversion of any six unique orientations into the strain state tensor and thirty-six measurement least-squares estimation. For the last two cases, the appropriateness of the uncertainty interval is statistically evaluated on the basis of a physical constraint: common agreement under the strain transformation law. For this sample, the direct inversion of six measurements retains a conservative estimate of the uncertainty. However, propagated uncertainties in the least-squares solution greatly underestimate the true experimental scatter. A simple pathway to estimate appropriate uncertainty intervals is suggested. These results demonstrate that the interpretation of uncertainty in residual strain is strongly dependent on intrinsic sample-dependent effects, and that oversampling orientations and statistical analysis can give more accurate results with realistic uncertainties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In situ neutron and synchrotron diffraction of La0.9Sr0.1Co1-yFeyO3 (y=0, 0.25, 0.75, 1)

Powder La0.9Sr0.1Co1-yFeyO3 (y=0, 0.25, 0.75, 1) samples were probed via in situ neutron (POWGEN, Spallation Neutron Source, Oak Ridge National Laboratory) and synchrotron (11-BM, Advanced Photon Source, Argonne National Lab) diffraction cycling between methane and air at temperatures ranging from room temperature to 850 C. Mail in neutron data (POWGEN) was collected on the samples at room temperature and 10 K. Additionally, gas production under similar reaction conditions as the in situ diffraction as monitored by Gasboard 3100 (California State University, Fullerton) is also included.

catalysis↗
DOE OSTI2024

Incoherent diffractive dijet production and gluon Bose enhancement in the nuclear wave function

We investigate the effect of gluon Bose enhancement in the nuclear wave function on the dijet production in incoherent diffractive processes in DIS and ultraperipheral collisions. We demonstrate that Bose enhancement leads to an enhancement of diffractive dijet production cross section when the transverse momenta of the two jets are aligned at zero relative angle. This enhancement is maximal when the magnitude of the transverse momenta of the two jets are equal, and disappears rather quickly as a function of the ratio of the two momenta. We study both the dilute limit and fully nonlinear dense regime where the nuclear wave function is evolved with the leading order JIMWLK equation. In both cases we observe a visible effect, with it being enhanced by the evolution due to the dynamical generation of the color neutralization scale.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Oil-Pressure Based Apparatus for In-Situ High-Energy Synchrotron X-Ray Diffraction Studies During Biaxial Deformation

Background: Understanding biaxial loading response at the microstructural level is crucial in helping better design sheet manufacturing processes and calibrate/validate material deformation models. Objective: The objective of this work was to develop a low-cost testing apparatus to probe, with sufficient spatial resolution, the micro-mechanical response of a sheet material in-situ under biaxial loading conditions. Methods: The testing apparatus fabricated as a part of this study operates in a similar fashion to a standard bulge test and uses oil pressure to generate biaxial loading conditions. This biaxial testing apparatus was operated within a synchrotron beamline to characterize the mechanical response of a flash-processed steel sheet using in-situ high-energy X-ray diffraction (XRD) measurements. Further, the GSAS-II package was utilized to develop a workflow for the analysis of the large volume of diffraction data acquired. The workflow was then used to extract the peak position, width, and integrated intensity of the XRD peaks corresponding to the major body-centered cubic phase. Results: The equi-biaxial nature of the loading in the measured area was independently corroborated using experimental (XRD) and simulation (finite element analysis) methods. Furthermore, we discuss the evolution of elastic strain in the major body-centered cubic phase as a function of applied oil pressure and location on the steel sheet. Conclusions: A key advantage of the biaxial apparatus fabricated in this synchrotron study is demonstrated using the results obtained for the flash-processed steel sheet – i.e., mapping the lattice plane-dependent response to biaxial loading for a relatively large sample area in a spatially resolved manner.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗
DOE OSTI2025

X-ray diffraction characterization of magnetostriction in Terfenol-D

The magnetostrictive response of a Terfenol-D pellet was measured via a laboratory-based X-ray diffractometer. X-ray diffraction patterns were collected from the pellet sample with and without the presence of an applied magnetic field (~30 mT) generated by placing a large magnet under the pellet. A standard reference material, Silicon 640c, was employed as an internal standard. Magnetostriction values of 323 and 227 ppm Δl/l were determined for the (104) and (110) indexed peaks, respectively, assuming a rhombohedral structure for Terfenol-D. A threshold noise level value of ~20 to 30 ppm Δl/l was suggested based on before/after measurements in the absence of the applied field. No clear evidence of domain wall rotation was detected via changes in relative intensities of diffraction peaks in the presence of the applied magnetic field.

Magnetostriction↗
DOE OSTI2025

The UV Photoinduced Ring-Closing Reaction of Cyclopentadiene Probed with Ultrafast Electron Diffraction

Conjugated cyclic organic molecules are common across many fields such as pharmaceuticals, are naturally occurring in biological systems, and are used in synthetic materials. One particular area of interest from a photochemical point of view is the formation of highly strained cyclic organics. We investigate the photoinduced reaction of cyclopentadiene, a five-membered organic ring molecule which can form strained three and four carbon rings after photoexcitation with UV light, with the gas-phase ultrafast electron diffraction instrument at the SLAC MeV-UED facility. Electron diffraction offers a direct probe sensitive to the nuclear geometry during the reaction, allowing for the determination of the distribution of products formed following photoexcitation. We observe the simultaneous formation of the highly strained ring- closed bicyclo[2.1.0]pentene and vibrationally hot cyclopentadiene within the temporal resolution of the experiment, and determine the relative yield of all reaction products. Furthermore, the experimental results are in good agreement with the predictions of trajectory simulations.

Computational Chemistry↗
DOE OSTI2026

High Pressure X-ray Diffraction and Equation of State of Hydrazine

Synchrotron X-ray diffraction has been used to investigate the structure and equation of state (EOS) of hydrazine (N 2 H 4 ) up to 54.3 GPa at 298 K. The diffraction patterns could be fit to a monoclinic unit-cell structure and put strong constraints on previously reported phase transitions documented by vibrational spectroscopy over this pressure range. Pressure–volume ( P–V ) data were fit using a Vinet EOS, yielding parameters: V 0 = 45.2 Å 3 /molecule (fixed), K 0 = 11.8(7) GPa, and K 0 ′ = 6.5(2). Previously measured high-pressure vibrational frequency shifts were used to estimate the vibrational free energy and model P–V–T isotherms from 0 to 1200 K. The results of the P–V–T isotherms are compared to existing shock Hugoniot data on hydrazine and 298 K isotherms for assemblages of possible decomposition products. This comparison suggests dissociation at high density under shock loading. Good correspondence was found between the static lattice EOS as calculated by the model and the previously reported EOS as calculated by density functional theory. Finally, these results resolve existing uncertainties about the EOS and crystal symmetry of hydrazine at high pressure and provide valuable baseline information on this important energetic material.

diffraction↗