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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Imaging mesoscopic antiferromagnetic spin textures in the dilute limit from single-geometry resonant coherent x-ray diffraction

The detection and manipulation of antiferromagnetic domains and topological antiferromagnetic textures are of central interest to solid-state physics. A fundamental step is identifying tools to probe the mesoscopic texture of an antiferromagnetic order parameter. In this work, we demonstrate that Bragg coherent diffractive imaging can be extended to study the mesoscopic texture of an antiferromagnetic order parameter using resonant magnetic x-ray scattering. We study the onset of the antiferromagnet transition in PrNiO 3 , focusing on a temperature regime in which the antiferromagnetic domains are dilute in the beam spot and the coherent diffraction pattern modulating the antiferromagnetic peak is greatly simplified. We demonstrate that it is possible to extract the arrangements and sizes of these domains from single diffraction patterns and show that the approach could be extended to a time-structured light source to study the motion of dilute domains or the motion of topological defects in an antiferromagnetic spin texture.

36 MATERIALS SCIENCE↗
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 OSTI2021

Radio-echo sounding of Crary Ice Rise reveals abundant marine ice in former ice shelf rifts and basal crevasses

Crary Ice Rise formed after the Ross Ice Shelf re-grounded ~1 kyr BP. We present new ice-penetrating radar data from two systems operating at center frequencies of 7 and 750 MHz that confirm the ice rise is composed of a former ice shelf buried by subsequent accumulation. Stacks of englacial diffraction hyperbolas are present almost everywhere across the central ice rise and extend up to ~350 m above the bed. In many cases, bed reflections beneath the diffraction hyperbolas are obscured for distances up to 1 km. Waveform modeling indicates that the diffraction hyperbolas are likely caused by marine ice deposits in former basal crevasses and rifts. The in-filling of rifts and basal crevasses may have strengthened the connection between the ice rise and the surrounding ice shelf, which could have influenced local and regional ice dynamics. Three internal reflection horizons mark the upper limit of disturbed ice and diffraction hyperbolas in different sections of the ice rise, indicating at least three stages of flow stabilization across the ice rise. A surface lineation visible in MODIS imagery corresponds spatially to deepening and strong deformation of these layers, consistent with the characteristics of former grounding lines observed elsewhere in Antarctica.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Universal phase dynamics in VO 2 switches revealed by ultrafast operando diffraction

Understanding the pathways and time scales underlying electrically driven insulator-metal transitions is crucial for uncovering the fundamental limits of device operation. Using stroboscopic electron diffraction, we perform synchronized time-resolved measurements of atomic motions and electronic transport in operating vanadium dioxide (VO 2 ) switches. We discover an electrically triggered, isostructural state that forms transiently on microsecond time scales, which is shown by phase-field simulations to be stabilized by local heterogeneities and interfacial interactions between the equilibrium phases. This metastable phase is similar to that formed under photoexcitation within picoseconds, suggesting a universal transformation pathway. Our results establish electrical excitation as a route for uncovering nonequilibrium and metastable phases in correlated materials, opening avenues for engineering dynamical behavior in nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging the Progression of Radiolytic Damage in Molecular Crystals with Scanning Nanobeam Electron Diffraction

Almost every electron microscopy experiment is fundamentally limited by radiation damage. Nevertheless, little is known about the onset and progression of radiolysis in beam-sensitive materials. Here we apply ambient-temperature scanning nanobeam electron diffraction to record simultaneous dual-space movies of organic and organometallic nanocrystals at sequential stages of beam-induced radiolytic decay. We show that the underlying mosaic of coherently diffracting domains undergoes internal rearrangement as a function of accumulating electron fluence, causing the intensities of some associated Bragg reflections to fade nonmonotonically. Furthermore, we demonstrate that repeated irradiation at a single probe position leads to the isotropic propagation of delocalized radiolytic damage well beyond the direct footprint of the incident beam. We refer to these expanding tides of amorphization as “impact craters.”

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Tunable chiral and nematic states in the triple-Q antiferromagnet Co 1/3 TaS 2

Complex spin configurations in magnetic materials, ranging from collinear single-Q to non-coplanar multi-Q states, exhibit rich symmetry and chiral properties. However, their detailed characterization is often hindered by the limited spatial resolution of neutron diffraction techniques. Here we employ magnetic circular dichroism and magnetic linear dichroism to investigate the triangular lattice antiferromagnet Co 1/3 TaS 2 , revealing three-state (Z 3 ) nematicity and also spin chirality across its multi-Q magnetic phases. At intermediate temperatures, the presence of linear dichroism identifies nematicity arising from a single-Q stripe phase, while at high magnetic fields and low temperatures, a phase characterized solely by circular dichroism emerges, signifying a purely chiral non-coplanar triple-Q state. Notably, at low temperatures and small fields, we discover a unique phase where both chirality and nematicity coexist. A theoretical analysis based on a continuous multi-Q manifold captures the emergence of these distinct magnetic phases, as a result of the interplay between four-spin interactions and weak magnetic anisotropy. Additionally, both circular and linear dichroism microscopy spatially resolves the chiral and nematic domains. Our findings establish Co 1/3 TaS 2 as a rare platform hosting diverse multi-Q states with distinct combinations of spin chirality and nematicity while demonstrating the effectiveness of polarized optical techniques in characterizing complex magnetic textures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Optical shock-enhanced self-photon acceleration

Photon accelerators can spectrally broaden laser pulses with high efficiency in moving electron density gradients driven in a rapidly ionizing plasma. When driven by a conventional laser pulse, the group velocity walk-off experienced by the accelerated photons and deterioration of the gradient from diffraction and plasma-refraction limit the extent of spectral broadening. In this work, we show that a laser pulse with a shaped space-time and transverse intensity profile overcomes these limitations by creating a guiding density pro le at a tunable velocity. Self-photon acceleration in this profile leads to dramatic spectral broadening and intensity steepening, forming an optical shock that further enhances the rate of spectral broadening. In this new regime, multi-octave spectra extending from 400nm to 60nm wavelengths, which support near-transform limited < 400 as pulses, are generated over < 100 μm of interaction length.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

High accuracy single-layer free-space diffractive neuromorphic classifiers for spatially incoherent light

Free-space all-optical diffractive systems have shown promise for neuromorphic classification of objects without converting light to the electronic domain. While the factors that govern these systems have been studied for coherent light, the fundamental properties for incoherent light have not been addressed, despite the importance for many applications. Here we use a co-design approach to show that optimized systems for spatially incoherent light can achieve performance on par with the best linear electronic classifiers even with a single layer containing few diffractive features. This performance is limited by the inherent linear nature of incoherent optical detection. We circumvent this limit by using a differential detection scheme that achieves greater than 94% classification accuracy on the MNIST dataset and greater than 85% classification accuracy for Fashion-MNIST, using a single layer metamaterial.

Léonard, François (ORCID:0000000249736743)↗
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

Using simultaneous x-ray diffraction and velocity interferometry to determine material strength in shock-compressed diamond

We determine the strength of laser shock-compressed polycrystalline diamond at stresses above the Hugoniot elastic limit using a technique combining x-ray diffraction from the Linac Coherent Light Source with velocity interferometry. X-ray diffraction is used to measure lattice strains, and velocity interferometry is used to infer shock and particle velocities. These measurements, combined with density-dependent elastic constants calculated using density functional theory, enable determination of material strength above the Hugoniot elastic limit. Furthermore, our results indicate that diamond retains approximately 20 GPa of strength at longitudinal stresses of 150–300 GPa under shock compression.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Disorder Dynamics in Battery Nanoparticles During Phase Transitions Revealed by Operando Single-Particle Diffraction

Structural and ion-ordering phase transitions limit the viability of sodium-ion intercalation materials in grid scale battery storage by reducing their lifetime. However, the combination of phenomena in nanoparticulate electrodes creates complex behavior that is difficult to investigate, especially on the single-nanoparticle scale under operating conditions. In this work, operando single-particle X-ray diffraction (oSP-XRD) is used to observe single-particle rotation, interlayer spacing, and layer misorientation in a functional sodium-ion battery. oSP-XRD is applied to Na 2/3 [Ni 1/3 Mn 2/3 ]O 2 , an archetypal P2-type sodium-ion-positive electrode material with the notorious P2-O2 phase transition induced by sodium (de)intercalation. Here, it is found that during sodium extraction, the misorientation of crystalline layers inside individual particles increases before the layers suddenly align just prior to the P2-O2 transition. The increase in the long-range order coincides with an additional voltage plateau signifying a phase transition prior to the P2-O2 transition. To explain the layer alignment, a model for the phase evolution is proposed that includes a transition from localized to correlated Jahn-Teller distortions. The model is anticipated to guide further characterization and engineering of sodium-ion intercalation materials with P2-O2 type transitions. oSP-XRD, therefore, opens a powerful avenue for revealing complex phase behavior in heterogeneous nanoparticulate systems.

25 ENERGY STORAGE↗
DOE OSTI2026

Machine learning approaches for crystallographic classification from synthetic 2D X-ray diffraction data

Crystallographic structure identification is crucial for understanding material properties; however, current methodologies often depend on labor-intensive and time-consuming analyses of 2D X-ray diffraction (XRD) patterns. To address these limitations, this study employs synthetic 2D XRD patterns combined with deep learning (DL) techniques to enable automated and high-throughput classification of the seven crystal systems and 230 space groups. We introduce the novel Auto Diffraction Pipeline, designed to generate synthetic 2D XRD spot patterns from crystallographic information files under diverse conditions, including varying zone axes, atomic substitution, atomic depletion and mechanical loading. These conditions enhance the realism of synthetic data, mitigating the scarcity of experimental datasets and enabling the creation of large representative training sets. Convolutional neural networks were trained and validated on these synthetic datasets to classify crystallographic structures across multiple scenarios. Our results demonstrate that integrating synthetic 2D XRD patterns with DL facilitates rapid, accurate and automated crystallographic classification, promoting the wider adoption of data-driven approaches in materials science.

Shahnazari, Ayoub [Univ. of Rochester, NY (United ↗
DOE OSTI2021

Two-dimensional retrieval methods for ultrafast imaging of molecular structure using laser-induced electron diffraction

Molecular structural retrieval based on electron diffraction has been proposed to determine the atomic positions of molecules with sub-angstrom spatial and femtosecond temporal resolutions. Given its success on small molecular systems, in this work, we point out that the accuracy of structure retrieval is constrained by the availability of a wide range of experimental data in the momentum space in all molecular systems. To mitigate the limitations, for laser-induced electron diffraction, here we retrieve molecular structures using two-dimensional (energy and angle) electron momentum spectra in the laboratory frame for a number of small molecular systems, which have previously been studied with 1D methods. Compared to the conventional single-energy or single-angle analysis, our 2D methods effectively expand the momentum range of the measured data. Besides utilization of the 2D data, two complementary methods are developed for consistency check on the retrieved results. Further, the 2D nature of our methods also offers a way of estimating the error from retrieval, which has never been explored before. Comparing with results from prior experiments, our findings show evidence that our 2D methods outperform the conventional 1D methods. Paving the way to the retrieval of large molecular systems, in which their tunneling ionization rates are challenging to obtain, we estimate the error of using the isotropic model in place of including the orientation-dependent ionization rate.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Enhanced pozzolanic reactivity in hydrogen-form zeolites as supplementary cementitious materials

Pozzolans rich in silica and alumina react with lime to form cementing compounds and are incorporated into portland cement as supplementary cementitious materials (SCMs). However, pozzolanic reactions progress slower than portland cement hydration, limiting their use in modern construction due to insufficient early-age strength. Hence, alternative SCMs that enable faster pozzolanic reactions are necessary including synthetic zeolites, which have high surface areas and compositional purity that indicate the possibility of rapid pozzolanic reactivity. Synthetic zeolites with varying cation composition (Na-zeolite, H-zeolite), SiO 2 /Al 2 O 3 ratio, and framework type were evaluated for pozzolanic reactivity via Ca(OH) 2 consumption using ion exchange and in-situ X-ray diffraction experiments. Na-zeolites exhibited limited exchange reactions with KOH and Ca(OH) 2 due to the occupancy of acid sites by Na + and hydroxyl groups. Meanwhile, H-zeolites readily adsorbed K + and Ca 2+ from a hydroxide solution by exchanging cations with H + at Brønsted acid sites or cation adsorption at vacant acid sites. By adsorbing cations, the H-zeolite reduced the pH and increased Ca 2+ solubility to promote pozzolanic reactions in a system where Ca(OH) 2 dissolution/diffusion was a rate limiting factor. High H-zeolite reactivity resulted in 0.8 g of Ca(OH) 2 consumed per 1 g of zeolites after 16 h of reaction versus 0.4 g of Ca(OH) 2 consumed per 1 g of Na-zeolite. The H-zeolite modulated the pore fluid alkalinity and created a low-density amorphous silicate phase via mechanisms analogous to two-step C-S-H nucleation experiments. Finally, controlling these reaction mechanisms is key to developing next generation pozzolanic cementitious systems with comparable hydration rates to portland cement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis and Properties of the Helium Clathrate and Defect Perovskite [He 2– x $^\square$ x ][CaNb]F 6

The defect double perovskite [He 2– x $^\square$ x ][CaNb]F 6 , with helium on its A-site, can be prepared by the insertion of helium into ReO 3 -type CaNbF 6 at high pressure. Upon cooling from 300 to 100 K under 0.4 GPa helium, ~60% of the A-sites become occupied. Helium uptake was quantified by both neutron powder diffraction and gas insertion and release measurements. After the conversion of gauge pressure to fugacity, the uptake of helium by CaNbF 6 can be described by a Langmuir isotherm. The enthalpy of absorption for helium in [He 2– x $^\square$ x ][CaNb]F 6 is estimated to be ~+3(1) kJ mol –1 , implying that its formation is entropically favored. Helium is able to diffuse through the material on a time scale of minutes at temperatures down to ~150 K but is trapped at 100 K and below. The insertion of helium into CaNbF 6 reduces the magnitude of its negative thermal expansion, increases the bulk modulus, and modifies its phase behavior. On compressing pristine CaNbF 6 , at 50 and 100 K, a cubic (Fm$\overline{3}$m) to rhombohedral (R$\overline{3}$) phase transition was observed at <0.20 GPa. However, a helium-containing sample remained cubic at 0.4 GPa and 50 K. CaNbF 6 , compressed in helium at room temperature, remained cubic to >3.7 GPa, the limit of our X-ray diffraction measurements, in contrast to prior reports that upon compression in a nonpenetrating medium, a phase transition is detected at ~0.4 GPa.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Quantification of Dynamic Scattering Effects in Molecular Crystals using Large Angle Rocking Beam Electron Diffraction

Electron crystallography provides a pathway to solve structure of small crystals (< 1um) in size, and thus overcomes difficult synthesis constraints involved in growing large crystals. Generally, electron diffraction data is collected in the form of integrated intensity using continuous rotation or by precession. The measured intensities in 3D are utilized for structure solution. Using this approach, structure solution of difficult crystals, such as small crystals of zeolites, metal-organic frameworks, molecular crystals, and proteins , can be solved by electron diffraction. However, electron structure solutions are regularly reported with higher Rvalues than x-ray or neutron diffraction. While similar structures are found despite the high R-values, the differences in the measure intensity and theory calculated intensity limit information that can be extracted by electron diffraction. Previous work demonstrated that including multiple-scattering effects significantly reduce the R-values . Thus, it is critical to be able to quantify the dynamical diffraction effects in molecular crystals.

Crystallography↗
DOE OSTI2025

Microstructural and preliminary optical and microwave characterization of erbium-doped CaMoO 4 thin films

This work explores erbium-doped calcium molybdate (Er:CaMoO4) thin films grown on silicon and yttria stabilized zirconia (YSZ) substrates, as a potential solid state system for C-band (utilizing the ∼1.5 μm Er 3+ 4f–4f transition) quantum emitters for quantum network applications. Through molecular beam epitaxial growth experiments and electron microscopy, X-ray diffraction, and reflection electron diffraction studies, we identify an incorporation limited deposition regime that enables a 1:1 Ca:Mo ratio in the growing film leading to single phase CaMoO 4 formation that can be in situ doped with Er (typically 2–100 ppm). We further show that growth on silicon substrates is single phase but polycrystalline in morphology, while growth on YSZ substrates leads to high-quality epitaxial single crystalline CaMoO 4 films. We perform preliminary optical and microwave characterization on the suspected Y 1 –Z 1 transition of 2 ppm, 200 nm epitaxial Er:CaMoO 4 annealed thin films and extract an optical inhomogeneous linewidth of 9.1(1) GHz, an optical excited state lifetime of 6.7(2) ms, a spectral diffusion-limited homogeneous linewidth of 6.7(4) MHz, and an EPR linewidth of 1.10(2) GHz.

Masiulionis, Ignas [Univ. of Chicago, IL (United S↗
DOE OSTI2024

Bragg Spot Finder (BSF): a new machine-learning-aided approach to deal with spot finding for rapidly filtering diffraction pattern images

Macromolecular crystallography contributes significantly to understanding diseases and, more importantly, how to treat them by providing atomic resolution 3D structures of proteins. This is achieved by collecting X-ray diffraction images of protein crystals from important biological pathways. Spotfinders are used to detect the presence of crystals with usable data, and the spots from such crystals are the primary data used to solve the relevant structures. Having fast and accurate spot finding is essential, but recent advances in synchrotron beamlines used to generate X-ray diffraction images have brought us to the limits of what the best existing spotfinders can do. This bottleneck must be removed so spotfinder software can keep pace with the X-ray beamline hardware improvements and be able to see the weak or diffuse spots required to solve the most challenging problems encountered when working with diffraction images. In this paper, we first present Bragg Spot Detection (BSD), a large benchmark Bragg spot image dataset that contains 304 images with more than 66 000 spots. We then discuss the open source extensible U-Net-based spotfinder Bragg Spot Finder (BSF), with image pre-processing, a U-Net segmentation backbone, and post-processing that includes artifact removal and watershed segmentation. Finally, we perform experiments on the BSD benchmark and obtain results that are (in terms of accuracy) comparable to or better than those obtained with two popular spotfinder software packages ( Dozor and DIALS ), demonstrating that this is an appropriate framework to support future extensions and improvements.

36 MATERIALS SCIENCE↗