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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Large-Angle Rocking Beam Electron Diffraction of Large Unit Cell Crystals Using Direct Electron Detector

We report a large-angle rocking beam electron diffraction (LARBED) technique for electron diffraction analysis. Diffraction patterns are recorded in a scanning transmission electron microscope (STEM) using a direct electron detector with large dynamical range and fast readout. We use a nanobeam for diffraction and perform the beam double rocking by synchronizing the detector with the STEM scan coils for the recording. Using this approach, large-angle convergent beam electron diffraction (LACBED) patterns of different reflections are obtained simultaneously. By using a nanobeam, instead of a focused beam, the LARBED technique can be applied to beam-sensitive crystals as well as crystals with large unit cells. Here, this paper describes the implementation of LARBED and evaluates the performance using silicon and gadolinium gallium garnet crystals as test samples. We demonstrate that our method provides an effective and robust way for recording LARBED patterns and paves the way for quantitative electron diffraction of large unit cell and beam-sensitive crystals.

4DSTEM↗
DOE OSTI2025

Desmearing small-angle scattering data by central moment expansions of instrument resolution

This study introduces an enhanced numerical technique tailored specifically for refining 1D small-angle scattering (SAS) intensity profiles affected by smearing. Our primary objective is to address the resolution blurring commonly encountered in SAS data, particularly in systems with clearly defined correlation peaks whose spread aligns with the width of the resolution function at corresponding Q positions. Unlike previous approaches that expanded the SAS intensity using central moment expansion, the new method focuses on expanding the resolution function itself, thus eliminating artificial oscillations observed in smeared spectra due to limitations inherent in our earlier algorithm. This method is straightforward to implement, computationally efficient and consistently performs well in numerical benchmarking. To illustrate its effectiveness, we present a case study of a lamellar phase characterized by distinct peaks in its small-angle neutron scattering intensities.

central moment expansions↗
DOE OSTI2025

On the distribution of stacking faults at dissociated medium-angle grain boundaries: Crystallographic geometry and metastability

Grain boundaries in FCC metals with low stacking-fault energy can form in dissociated configurations of stacking faults. Perhaps the most studied example is 9R stacking at boundaries near Σ3{112}, where the distribution of stacking faults is related to the emission of Shockley partial dislocations. Here, we combine atomic-resolution electron microscopy, atomistic simulations, and dislocation theory to demonstrate that boundaries vicinal to Σ33a support the stabilization of dissociated 9R stacking within a narrow range of inclinations. This boundary is interesting since its misorientation (20.05°) lies in the medium-angle regime, just past the upper misorientation limit for low-angle boundaries, motivating questions for how best to describe it in terms of dislocations. Our HAADF-STEM observations of thin film bicrystals, supported by atomistic modeling, reveal that this inclination dependence arises from specific geometric constraints on the arrangement of Shockley partial dislocations at the interface. Quantification of stacking-fault distributions across multiple boundaries indicates that the density and spacing of faults closely follow the ideal 9R motif, with subtle variations reflecting the complex energy landscape of these boundaries. Through energetic analysis, we establish the presence of competing metastable states enabled by variations in stacking sequences, emphasizing the significant role of crystallographic geometry. We generalize our analysis as a function of misorientation, showing how 9R at the Σ33a boundary is related to previous observations and calculations of HCP at a 29.7° boundary. This study provides a crystallographically grounded framework connecting dislocation structures, stacking-fault distributions, and metastability at grain boundaries in FCC metals.

Atomistic modeling↗
DOE OSTI2026

Reparameterizing a Lipid Force Field Using Small-Angle X-ray Scattering to Improve Predictions of Multicomponent Membranes under Organic Solvent Stress

Understanding and predicting properties of lipid-bilayer membranes are essential to elucidating organismal physiology and pathophysiology. Therefore, substantial efforts have been undertaken to derive accurate molecular-mechanics force fields (FF) to allow simulation of their properties; however, much of these past efforts focused on tuning force fields to accurately reproduce the properties of model single-component membranes and not multicomponent or stressed membranes. Here, we tuned the CHARMM36 FF for a simple 2-component model of a Gram-positive bacterium. This updated force field is parametrized against a single condensed-phase property, the small-angle X-ray scattering (SAXS) intensities of the 2-component lipid system, using a version of ForceBalance implemented previously (named ForceBalance-SAS) with SAXS and small-angle neutron scattering (SANS) intensities as optimization targets. After tuning, we observe improved agreement with the experimental SAXS of the membrane under 1-butanol and tetrahydrofuran solvent stresses, with a factor of 10.0 and 7.5 reduction, respectively, in χ 2 , the measure of the discrepancy between experimental and computed SAXS intensities. Furthermore, this reparametrized force field yielded improved agreement between experimental and simulated membrane thicknesses for the pure lipid systems. However, we note limitations in transferability and diagnose the source of such limitations, particularly the need for SANS in addition to SAXS.

Demerdash, Omar N. A. [Oak Ridge National Laborato↗
DOE OSTI2026

Effects of Concentration, Salinity and Temperature on the Conformations of Zwitterionic Poly(2-Vinylpyridine- N -Oxide) Chains in Semidilute Solutions Probed by Small-Angle X-Ray and Neutron Scattering

Polyzwitterions, composed of repeating units with equal numbers of anionic and cationic groups, have drawn considerable interest for applications ranging from antimicrobial coatings and antifouling membranes to low-friction interfaces, energy storage media, and actuators. A characteristic feature of many polyzwitterions is the anti-polyelectrolyte effect salt-induced chain expansion in aqueous solution a phenomenon often implicated in their functional behavior. In this study, we investigated the conformational behavior of poly(2-vinylpyridine-N-oxide) (P2VPNO) using smallangle X-ray and neutron scattering (SAXS and SANS). Small-angle X-ray scattering (SAXS) revealed that, in salt-free aqueous solution, P2VPNO adopts an expanded wormlike conformation stabilized by hydration. With increasing concentration, the chains contract due to screening of intrachain excluded-volume interactions, qualitatively consistent with de Gennes’ scaling predictions for neutral polymers. Small-angle neutron scattering (SANS) further demonstrated that P2VPNO exhibits the characteristic anti-polyelectrolyte response to added salt, as observed in many other polyzwitterions. At elevated temperatures, chain flexibility increases, leading to a shorter Kuhn length and reduced radius of gyration. Notably, however, salt-induced chain expansion persists, indicating that the anti-polyelectrolyte effect remains operative under elevated thermal conditions. These findings provide the first experimental evidence of scaling behavior in polyzwitterions, as well as the first observation of their altered antipolyelectrolyte response at elevated temperatures, offering new insights into the solution physics of this important class of polymers.

Conformation↗
DOE OSTI2026

Twist-Angle-Dependent Excitons in Moiré MoTe 2 Visualized by Cryogenic STEM and Monochromated EELS

van der Waals twisted bilayers of transition-metal dichalcogenides exhibit diverse excitonic phenomena arising from moiré superlattices and lattice reconstruction. While interlayer strain and relaxation reshape their electronic bands, their nanoscale influence on the excitonic fine structure remains poorly understood. Here, we study the interplay between spin–orbit coupling (SOC) and the moiré lattice by probing excitons in H-type twisted (∼8-layer × 8-layer) MoTe 2 using atomic-resolution scanning transmission electron microscopy (STEM) combined with monochromated electron energy loss spectroscopy (EELS) at cryogenic temperature. Spatially resolved spectra reveal moiré-site-dependent variations in excitonic absorption, including modulation of the X B exciton across the moiré unit cell. We find that SOC in MoTe 2 increases with the twist angle within the studied range (2–4.5°), with the largest value observed at 4°. Furthermore, these findings establish the twist angle as a tunable parameter for SOC via moiré engineering and link local structural relaxation to excitonic fine structure in twisted MoTe 2 .

cryogenic STEM/EELS↗
DOE OSTI2025

Giant Undulations Driven by Pitch‐Angle Scattering of Time Domain Structures Modulated by Plasmapause Surface Wave

Abstract Plasmapause surface waves (PSWs) near the plasmapause boundary are regarded to be the magnetospheric source of ionospheric auroral giant undulations (GUs) located at the equatorward boundary of diffuse aurora. However, the observational evidence of wave‐particle interaction connecting PSWs and GUs is absent. In this letter, we demonstrate GUs are driven by pitch‐angle scattering of time domain structures modulated by the PSWs, based on the conjugated ionospheric and magnetospheric observations. Specifically, ionospheric GUs are lighted by the pitch‐angle scattering of <1 keV thermal electron and ions and energetic ions with energy up to dozens of keV near the plasmapause. Further, the total fluxes during one PSW period and energy of scattered electron and ions determine the size and luminosity of GUs. Our research provides observational evidence that PSWs cause periodic electron precipitation via modulating the time domain structures rather than the previously predicted chorus or electron cyclotron harmonic waves.

Zhou, Yi‐Jia [Weihai Institute for Interdisciplina↗
DOE OSTI2024

Small-angle scattering interferometry with neutron orbital angular momentum states

Methods to prepare and characterize neutron helical waves carrying orbital angular momentum (OAM) were recently demonstrated at small-angle neutron scattering (SANS) facilities. These methods enable access to the neutron orbital degree of freedom which provides new avenues of exploration in fundamental science experiments as well as in material characterization applications. However, it remains a challenge to recover phase profiles from SANS measurements. We introduce and demonstrate a novel neutron interferometry technique for extracting phase information that is typically lost in SANS measurements. An array of reference beams, with complementary structured phase profiles, are put into a coherent superposition with the array of object beams, thereby manifesting the phase information in the far-field intensity profile. We demonstrate this by resolving petal-structure signatures of helical wave interference for the first time: an implementation of the long-sought recovery of phase information from small-angle scattering measurements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Spin echo small-angle neutron scattering using superconducting magnetic Wollaston prisms

Here, we show the implementation of superconducting magnetic Wollaston prisms for spin echo small-angle neutron scattering. Two calibration methods for the spin echo length are presented: one utilizing spin echo modulated small-angle neutron scattering and the other based on the neutron refraction by quartz wedge crystals. Our experimental results with polystyrene nano-particle colloids showcase the system’s efficacy in measuring both dilute and concentrated colloidal systems. Additionally, investigations into the pore diameter and pitch of a nano-porous alumina membrane demonstrate its capability in analyzing nano-porous materials. Furthermore, we discuss potential optimizations to further extend the accessible spin echo length.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Design of a correlation reflectometer radiometer diagnostic and measurements of the electron density–temperature cross-phase angle in the H-mode pedestal with small edge localized modes at ASDEX Upgrade

This work presents the hardware design and first results from a newly commissioned correlation reflectometer radiometer diagnostic that measures the cross-phase angle between electron density and temperature fluctuations in ASDEX Upgrade plasmas. This diagnostic employs cross correlations between signals measured by a tunable, continuous wave, perpendicular incidence, fluctuation reflectometer, and a 24-channel radiometer sharing the same line of sight. Novel measurements in the pedestal of a helium H-mode plasma with small edge localized modes show changes in the cross-phase angle between the electron density and temperature fluctuations from ∼90° to 120°, suggesting changes in the properties of the turbulence driving transport in the plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Toward model-free temperature diagnostics of warm dense matter from multiple scattering angles

Warm dense matter plays an important role in astrophysical objects and technological applications, but the rigorous diagnostics of corresponding experiments is notoriously difficult. In this work, we present a model-free analysis of x-ray Thomson scattering (XRTS) measurements on isochorically heated graphite obtained at the Linac Coherent Light Source at multiple scattering angles. We demonstrate that the recent imaginary-time thermometry technique works for scattering data that have been measured in both forward and backward scattering geometry. This opens up the way toward a rigorous quantification of nonequilibrium effects in future experiments, where XRTS measurements are being obtained from multiple scattering angles from the same sample.

Equations of state↗
DOE OSTI2025

Data Reproducibility of Spin-Echo Small-Angle Neutron Scattering Instruments

Spin-echo small-angle neutron scattering (SESANS) is a unique method to measure structures of materials in real space with length scales from ∼ 30 μm to ∼20 µm. As shown in Figure 1, the accessible length scale of SESANS is given by its ability to encode the momentum transfer into the Larmor phase, namely Φ = $\vec{𝛿}$ ⋅ $\vec{𝑄}$, where $\vec{𝑄}$ is the momentum transfer and $\vec{𝛿}$ is the encoding vector of the setup and its projection along Q (δQ) is called spin-echo length (SEL). The spin echo length, which is synonymous with the spatial correlation distance probed, is defined as the following 𝛿𝑄 ∝ 𝜆 2 𝐵𝐿cot𝜃 where 𝜆 is neutron wavelength, B is magnetic field, L is length of the parallelogram magnetic field region, and 𝜃 is the angle between the inclined magnetic field boundary and the beam direction, as shown in Figure 1. The result of the SESANS experiment is a Hankel transformation of the SANS scattering function I(Q), which yields the correlation function of the sample in real space.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Three-Dimensional Heat Flux and Thermal Analysis of Angled Tungsten Samples on DIII-D

ITER-grade tungsten and dispersoid-strengthened tungsten samples with the top surface angled at ~15° towards the incident plasma flux were exposed to 9 H-mode discharges with edge-localized modes (ELMs) in the lower divertor of DIII-D tokamak using the Divertor Material Evaluation System (DiMES). Surface damage included cracking and flaking of material on the two samples farthest away from the plasma strike point, and significant melting of the two samples closest to the strike point. Heat flux and thermal analysis tools new to DIII-D have been applied to better understand this material response and to help optimize the exposure conditions for future experiments. SMITER field-line tracing simulations based on IRTV data and EFIT equilibria estimate an average inter-ELM perpendicular heat flux, 𝑞⊥,𝑖nter−𝐸LM , on the angled surfaces of 10.1 – 19.6 MW/m² for a majority of the 9 discharges, increasing to 15.6 – 24.5 MW/m² for the single, higher-power shot where samples melted. Fast camera data showed shallow intra-ELM melting and re-solidification, which transitioned to bulk inter-ELM melting with melt motion in the 𝐽⃗ 𝑥 𝐵⃗ direction. About 50% of the protruding volume of the most affected sample was displaced via melt-motion. SIERRA thermal modeling software was able to reproduce an onset time of melting consistent with fast camera data and final sample conditions, within < 200 ms. Maximum surface temperatures of 3122 K and 2787 K are estimated for the samples farthest away from the strike point, while the closest samples achieve melting at 4067 ms and 4750 ms into the ~5000 ms plasma exposure. A +10% increase in both the SMITER 𝑞⊥,𝑖nter−𝐸LM calculations and the estimated ELM heat loads 𝑞⊥, 𝐸LM was required to achieve this result, which is within the uncertainty of the diagnostic data but likely accounts for non-ideal geometry effects plus other physics uncertainties not included in this first iteration of modeling. This work provided valuable estimates of the 3D temperature evolution to help better understand the observed surface morphology and internal recrystallization of samples, which are discussed in detail in a complementary manuscript [1]. Benchmarking efforts with more diagnosed DIII-D experiments are underway to further refine the SMITER and SIERRA models for DiMES. Future use of these tools will enable researchers to precisely target heat flux exposure conditions in DIII-D to test, but not exceed, the thermomechanical limitations of novel plasma-facing materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Measurement of post-disruption runaway electron kinetic energy and pitch angle during final loss instability in DIII-D

Post-disruption runaway electron (RE) kinetic energy K and pitch angle sin$\vartheta$ are critical parameters for determining resulting first wall material damage during wall strikes, but are very challenging to measure experimentally. During the final loss instability, confined RE K and sin$\vartheta$ are reconstructed during center-post wall strikes for both high impurity (high-Z) and low impurity (low-Z) plasmas by combining soft x-ray, hard x-ray, synchrotron emission, and total radiated power measurements. Deconfined (wall impacting) RE sin$\vartheta$ is then reconstructed for these shots by using time-decay analysis of infra-red imaging. Additionally, deconfined RE K and sin$\vartheta$ are reconstructed for a low-Z downward loss shot by analyzing resulting damage to a sacrificial graphite dome limiter. The damage analysis uses multi-step modeling simulating plasma instability, RE loss orbits, energy deposition, and finally material expansion (MARS-F, KORC, GEANT-4, and finally COMSOL). Overall, mean kinetic energies are found to be in the range $\langle$$K$$\rangle$ $≈ 3-4$ MeV for confined REs. KORC simulations indicate that the final loss instability process does not change individual RE kinetic energy K. In conclusion, confined RE pitch angles are found to be fairly low initially pre-instability, $\langle$sin$\vartheta$$\rangle$ $≈ 0.1 – 0.2$, but appear to increase roughly 2x, to $\langle$sin$\vartheta$$\rangle$ $≈ 0.3 – 0.4$ for both confined and deconfined REs during instability onset in the low-Z case; this increase is not observed in the high-Z case.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

The Simons Observatory: impact of bandpass, polarization angle and calibration uncertainties on small-scale power spectrum analysis

We study the effects due to mismatches in passbands, polarization angles, and temperature and polarization calibrations in the context of the upcoming cosmic microwave background experiment Simons Observatory (SO). Using the SO multi-frequency likelihood, we estimate the bias and the degradation of constraining power in cosmological and astrophysical foreground parameters assuming different levels of knowledge of the instrumental effects. We find that incorrect but reasonable assumptions about the values ofall the systematics examined here can have significant effects on cosmologicalanalyses, hence requiring marginalization approaches at the likelihood level.When doing so, we find that the most relevant effect is due to bandpass shifts. When marginalizing over them, the posteriors of parameters describing astrophysical microwave foregrounds (such as radio point sources or dust) get degraded, while cosmological parameters constraints are not significantly affected.Marginalization over polarization angles with up to 0.25$^{°}$ uncertainty causes an irrelevant bias ≲ 0.05 σ in all parameters.Marginalization over calibration factors in polarization broadens the constraints on the effective number of relativistic degrees of freedom N$_{eff}$ by a factor 1.2, interpreted here as a proxy parameter for non standard model physics targeted by high-resolution CMB measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Multi-angle Precession Electron Diffraction (MAPED): A Versatile Approach to 4D-STEM Precession

Precession of a converged beam during acquisition of a 4D-STEM dataset improves strain, orientation, and phase mapping accuracy by averaging over continuous angles of illumination. Precession experiments usually rely on integrated systems, where automatic alignments lead to fast, high-quality results. The dependence of these experiments on specific hardware and software is evident even when switching to nonintegrated detectors on a precession tool, as experimental set-up becomes challenging and time-consuming. Here, we introduce multi-angle precession electron diffraction (MAPED): a method to perform electron diffraction by collecting sequential 4D-STEM scans at different incident beam tilts. The multiple diffraction datasets are averaged together postacquisition, resulting in a single dataset that minimizes the impact of the curvature and orientation of the Ewald sphere relative to the crystal under study. Our results demonstrate that even four additional tilts improved measurement of material properties, namely strain and orientation, as compared to single-tilt 4D-STEM experiments. We show the versatility and flexibility of our MAPED approach with data collected on a number of microscopes with different hardware configurations and a variety of detectors.

4D-STEM↗
DOE OSTI2024

Azimuthal Angle Correlations of Muons Produced via Heavy-Flavor Decays in 5.02 TeV Pb+Pb and pp Collisions with the ATLAS Detector

Angular correlations between heavy quarks provide a unique probe of the quark-gluon plasma created in ultrarelativistic heavy-ion collisions. Results are presented of a measurement of the azimuthal angle correlations between muons originating from semileptonic decays of heavy quarks produced in 5.02 TeV Pb+Pb and pp collisions at the LHC. The muons are measured with transverse momenta and pseudorapidities satisfying p$^μ_T$ > 4 GeV and |η μ | < 2.4, respectively. The distributions of azimuthal angle separation Δ⁢Φ for muon pairs having pseudorapidity separation |Δη| > 0.8, are measured in different Pb +Pb centrality intervals and compared to the same distribution measured in pp collisions at the same center-of-mass energy. Results are presented separately for muon pairs with opposite-sign charges, same-sign charges, and all pairs. A clear peak is observed in all Δ⁢Φ distributions at Δ⁢Φ ~ π, consistent with the parent heavy-quark pairs being produced via hard-scattering processes. The widths of that peak, characterized using Cauchy-Lorentz fits to the Δ⁢Φ distributions, are found to not vary significantly as a function of Pb +Pb collision centrality and are similar for pp and Pb +Pb collisions. This observation will provide important constraints on theoretical descriptions of heavy-quark interactions with the quark-gluon plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗