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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Bragg coherent diffraction imaging by simultaneous reconstruction of multiple diffraction peaks

Bragg coherent diffractive imaging (BCDI) is a non-invasive microscopy technique that can visualize the morphology and internal lattice deviations of crystals with nanoscale spatial resolution and picometer deformation sensitivity. While BCDI has been successfully applied in various studies of materials, it is less successful for highly-strained crystals. Specifically, it is difficult to correctly reconstruct the electron density of a highly-strained object using conventional phase retrieval algorithms. Although various algorithms have been developed to overcome this challenge, most of them require a priori knowledge that is not always available in practice. Here we report on a new phase retrieval workflow that can invert diffraction patterns from multiple Bragg peaks simultaneously. The new workflow is explored via simulated diffraction from crystals with various strain conditions. Furthermore, reconstructions from the new workflow consistently demonstrate more accurate electron density maps, in comparison with the conventional method. For highly-strained crystals, the new workflow improves the reliability and consistency of BCDI phase retrieval significantly.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Integrated sample-handling and mounting system for fixed-target serial synchrotron crystallography

Serial synchrotron crystallography (SSX) is enabling the efficient use of small crystals for structure–function studies of biomolecules and for drug discovery. An integrated SSX system has been developed comprising ultralow background-scatter sample holders suitable for room and cryogenic temperature crystallographic data collection, a sample-loading station and a humid `gloveless' glovebox. The sample holders incorporate thin-film supports with a variety of designs optimized for different crystal-loading challenges. These holders facilitate the dispersion of crystals and the removal of excess liquid, can be cooled at extremely high rates, generate little background scatter, allow data collection over >90° of oscillation without obstruction or the risk of generating saturating Bragg peaks, are compatible with existing infrastructure for high-throughput cryocrystallography and are reusable. The sample-loading station allows sample preparation and loading onto the support film, the application of time-varying suction for optimal removal of excess liquid, crystal repositioning and cryoprotection, and the application of sealing films for room-temperature data collection, all in a controlled-humidity environment. The humid glovebox allows microscope observation of the sample-loading station and crystallization trays while maintaining near-saturating humidities that further minimize the risks of sample dehydration and damage, and maximize working times. This integrated system addresses common problems in obtaining properly dispersed, properly hydrated and isomorphous microcrystals for fixed-orientation and oscillation data collection. Its ease of use, flexibility and optimized performance make it attractive not just for SSX but also for single-crystal and few-crystal data collection. Fundamental concepts that are important in achieving desired crystal distributions on a sample holder via time-varying suction-induced liquid flows are also discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Improvements in the Sample Space for the Backscattering Silicon Spectrometer (BASIS)

The increase in neutron flux at the Oak Ridge National Laboratory (ORNL) Spallation Neutron Source (SNS), currently operating at 2.0 MW proton beam power, has created new opportunities for higher-throughput neutron scattering experiments while also increasing the importance of minimizing background scattering and optimizing sample-environment operations. To address these challenges on the Backscattering Silicon Spectrometer (BA-SIS), several upgrades were developed and evaluated, including boron carbide (B₄C) masking for flat-plate sample containers, multi-cell sample holders used with a vertically translating sample stick, and an automated helium pump and purge (HPP) system for closed-cycle refrigerators. Neutron diffraction measurements demonstrate that B₄C masks reduce background scattering by 49–67%, outperforming both borated aluminum and boron nitride masks while introducing no additional Bragg reflections within the instrument’s accessible Q-range. Commissioning tests of a double-cell flat-plate sample contain-er showed no measurable crosstalk between adjacent sample compartments and con-firmed stable thermal performance, enabling multiple samples to be measured without re-peated temperature cycling. In addition, the automated HPP system provided reproducible sample-space gas handling with approximately ±1 mbar precision while reducing the need for operator intervention and supporting remote operation. Together, these developments improve signal-to-noise performance, increase experimental throughput, and enhance operational efficiency at BASIS, supporting the instrument’s continued operation under higher neutron flux conditions.

Jalarvo, Niina [ORNL] (ORCID:0000000306446866)↗
DOE OSTI2020

Crystal structures and rotational dynamics of a two-dimensional metal halide perovskite (OA) 2 PbI 4

The extended charge carrier lifetime in metal halide perovskites is responsible for their excellent optoelectronic properties. Recent studies indicate that the superb device performance in these materials is intimately related to the organic cation dynamics. Here, we focus on the investigation of the two-dimensional hybrid perovskite, (C 8 H 17 NH 3 ) 2 PbI 4 (henceforth, OA + = C 8 H 17 NH 3 + ). Using elastic and quasielastic neutron scattering techniques and group theoretical analysis, we studied the structural phase transitions and rotational modes of the C 8 H 17 NH 3 + cation in (OA) 2 PbI 4 . Here, our results show that, in the high-temperature orthorhombic ( T > 310 K) phase, the OA + cation exhibits a combination of a twofold rotation of the NH 3 –CH 2 head group about the crystal c -axis with a characteristic relaxation time of ~6.2 ps, threefold rotations (C 3 ) of NH 3 and CH 3 terminal groups, and slow librations of the other atoms. Contrastingly, only the C 3 rotation is present in the intermediate-temperature orthorhombic (238 K < T < 310 K) and low-temperature monoclinic ( T < 238 K) phases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bragg-Primakoff axion photoconversion in crystal detectors

Abstract Axions and axion-like pseudoscalar particles with dimension-5 couplings to photons exhibit coherent Primakoff scattering with ordered crystals at keV energy scales, making for a natural detection technique in searches for solar axions. We find that there are large suppressive corrections, potentially greater than a factor of$$ \mathcal{O} $$ O (10 3 ), to the coherent enhancement when taking into account absorption of the final state photon. This effect has already been accounted for in light-shining-through-wall experiments through the language of Darwin classical diffraction, but is missing from the literature in the context of solar axion searches that use a matrix element approach. We extend the treatment of the event rate with a heuristic description of absorption effects to bridge the gap between these two languages. Furthermore, we explore the Borrmann effect of anomalous absorption in lifting some of the event rate suppression by increasing the coherence length of the conversion. We study this phenomenon in Ge, NaI, and CsI crystal experiments and its impact on the projected sensitivities of SuperCDMS, LEGEND, and SABRE to the solar axion parameter space. Lastly, we comment on the reach of multi-tonne scale crystal detectors and strategies to maximize the discovery potential of experimental efforts in this vein.

Physics↗
DOE OSTI2024

Coherent diffractive imaging with twisted X-rays: Principles, applications, and outlook

Recent technological breakthroughs in synchrotron and x-ray free electron laser facilities have revolutionized nanoscale structural and dynamic analyses in condensed matter systems. This review provides a comprehensive overview of the advancements in coherent scattering and diffractive imaging techniques, which are now at the forefront of exploring materials science complexities. These techniques, notably Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy, x-ray magnetic dichroism, and x-ray correlation analysis leverage beam coherence to achieve volumetric three-dimensional imaging at unprecedented sub-nanometer resolutions and explore dynamic phenomena within sub-millisecond timeframes. Such capabilities are critical in understanding and developing advanced materials and technologies. Simultaneously, the emergence of chiral crystals—characterized by their unique absence of standard inversion, mirror, or other roto-inversion symmetries—presents both challenges and opportunities. These materials exhibit distinctive interactions with light, leading to phenomena such as molecular optical activity, chiral photonic waveguides, and valley-specific light emissions, which are pivotal in the burgeoning fields of photonic and spintronic devices. This review elucidates how novel x-ray probes can be leveraged to unravel these properties and their implications for future technological applications. A significant focus of this review is the exploration of new avenues in research, particularly the shift from conventional methods to more innovative approaches in studying these chiral materials. Inspired by structured optical beams, the potential of coherent scattering techniques utilizing twisted x-ray beams is examined. This promising direction not only offers higher spatial resolution but also opens the door to previously unattainable insights in materials science. By contextualizing these advancements within the broader scientific landscape and highlighting their practical applications, this review aims to chart a course for future research in this rapidly evolving field.

Physics↗
DOE OSTI2021

Nanoscale-correlated octahedral rotations in BaZrO 3

BaZrO 3 is reportedly one of few perovskites that retains an ideal cubic structure down to zero Kelvin even though its ground state as predicted by first-principles calculations has remained contentious. Here, we combine electron diffraction with total neutron scattering measured on ceramic samples at cryogenic temperatures to demonstrate that below 80 K, this compound undergoes a structural change associated with the onset of correlated out-of-phase rotations of [ZrO 6 ] octahedra. Here, the change is manifested in the appearance of weak but relatively sharp superlattice reflections at ½hkl (h, k, l = odd), which are readily detectable by electron diffraction. Atomistic structural refinements from the total neutron scattering data confirmed that these reflections are associated with octahedral tilting. The observed rotations are consistent with the a 0 a 0 c - type and feature a coherence length of about 3 nm. The average structure of BaZrO 3 , as seen by Bragg diffraction, remains cubic. According to the electron diffraction data, Nb-doped BaZrO 3 undergoes a similar structural transition but in this case, the tilting couldn't be recovered from the neutron scattering, suggesting that the distortions are smaller compared to those in the pure compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Inelastic neutron scattering study of the anisotropic S = 1 spin chain [ Ni ( HF 2 ) ( 3 – Clpyridine ) 4 ] BF 4

[Ni(HF 2 )(3–Clpyridine) 4 ]BF 4 (NBCT) is a one-dimensional, S = 1 spin chain material that shows no magnetic neutron Bragg peaks down to temperatures of 0.1 K. Previous work identified NBCT as being in the Haldane phase and near a quantum phase transition as a function of D/J to the large-D quantum paramagnet phase (QPM), where D is the axial single-ion anisotropy and J is the intrachain superexchange. Herein, inelastic neutron scattering results are presented on partially deuterated, 11B-enriched NBCT polycrystalline samples in zero magnetic field and down to temperatures of 0.3 K. Comparison to density matrix renormalization group calculations yields D/J = 1.51 and a significant rhombic single-ion anisotropy E (E/D ≈ 0.03, E/J ≈ 0.05). Here, these D, J, and E values place NBCT in the large-D QPM phase but precipitously near a quantum phase transition to a long-range ordered phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

X-ray-induced piezoresponse during X-ray photon correlation spectroscopy of PbMg 1/3 Nb 2/3 O 3

X-ray photon correlation spectroscopy (XPCS) holds strong promise for observing atomic-scale dynamics in materials, both at equilibrium and during non-equilibrium transitions. Here an in situ XPCS study of the relaxor ferroelectric PbMg 1/3 Nb 2/3 O 3 (PMN) is reported. A weak applied AC electric field generates strong response in the speckle of the diffuse scattering from the polar nanodomains, which is captured using the two-time correlation function. Correlated motions of the Bragg peak are also observed, which indicate dynamic tilting of the illuminated volume. This tilting quantitatively accounts for the observed two-time speckle correlations. The magnitude of the tilting would not be expected solely from the modest applied field, since PMN is an electrostrictive material with no linear strain response to the field. A model is developed based on non-uniform static charging of the illuminated surface spot by the incident micrometre-scale X-ray beam and the electrostrictive material response to the combination of static and dynamic fields. The model qualitatively explains the direction and magnitude of the observed tilting, and predicts that X-ray-induced piezoresponse could be an important factor in correctly interpreting results from XPCS and nanodiffraction studies of other insulating materials under applied AC field or varying X-ray illumination.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dopant, coating, and grating effects in silica optical fibers under extreme neutron irradiation

Radiation effects on fiber Bragg gratings (FBGs) have been studied but data gaps related to the effects of displacement damage resulting from high fast neutron fluence remain. In this work, Type-I and Type-II FBGs inscribed in optical fibers with various core dopants (Ge and F) and fiber coatings (acrylate, polyimide) were monitored in situ during 75 days of neutron irradiation to a peak fast (>0.1 MeV) neutron fluence of 3 X 10 21 n fast /cm 2 . Further, the reflected intensity of the Type-I FBGs inscribed in a Ge-doped core fiber decreased by > 30 dB within 7 h of irradiation (10 19 n fast /cm 2 ), whereas Type-II FBGs inscribed in a pure silica core fiber eventually approached >40 dB attenuation after accumulating a fast neutron fluence on the order of 10 20 n fast /cm 2 . Type-II FBGs inscribed in F-doped core fiber improved stability: the attenuation approached an equilibrium value in the range of 10 to 20 dB.

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

Antiferromagnetic order in the layered magnetic topological insulator MnBi 2 ⁢Se 4 probed by resonant soft x-ray scattering

The quasi-two-dimensional magnetic topological insulator MnBi 2 Se 4 , stabilized via nonequilibrium molecular beam epitaxy, is investigated by resonant soft x-ray scattering. Kiessig fringes are observed, confirming a high sample quality and a thin film thickness of 10 septuple layers (∼13 nm). An antiferromagnetic Bragg peak is observed at the structurally forbidden reflection, whose magnetic nature is validated by studying its temperature, energy, and polarization dependence. Through a detailed analysis, an A-type antiferromagetic order with in-plane moments is implied. This alternative spin structure in MnBi 2 Se 4 , in contrast to the Ising antiferromagnetic states in other magnetic topological insulators, might be relevant for hosting new topological states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Diamond channel-cut crystals for high-heat-load beam-multiplexing narrow-band X-ray monochromators

Next-generation high-brilliance X-ray photon sources call for new X-ray optics. Here we demonstrate the possibility of using monolithic diamond channel-cut crystals as high-heat-load beam-multiplexing narrow-band mechanically stable X-ray monochromators with high-power X-ray beams at cutting-edge high-repetition-rate X-ray free-electron laser (XFEL) facilities. The diamond channel-cut crystals fabricated and characterized in these studies are designed as two-bounce Bragg reflection monochromators directing 14.4 or 12.4 keV X-rays within a 15 meV bandwidth to 57 Fe or 45 Sc nuclear resonant scattering experiments, respectively. The crystal design allows out-of-band X-rays transmitted with minimal losses to alternative simultaneous experiments. Only ≲2% of the incident ∼100 W X-ray beam is absorbed in the 50 µm-thick first diamond crystal reflector, ensuring that the monochromator crystal is highly stable. Other X-ray optics applications of diamond channel-cut crystals are anticipated.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
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 OSTI2020

Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays

Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray pulses provided by X-ray free-electron lasers (XFELs) opened up the possibility of structure determination of nanometre-scale matter with Å spatial resolution. However, it is often difficult to reconstruct the 3D structural information from single-shot X-ray diffraction patterns owing to the random orientation of the particles. This report proposes an analysis approach for characterizing defects in nanoparticles using wide-angle X-ray scattering (WAXS) data from free-flying single nanoparticles. The analysis method is based on the concept of correlated X-ray scattering, in which correlations of scattered X-ray are used to recover detailed structural information. WAXS experiments of xenon nanoparticles, or clusters, were conducted at an XFEL facility in Japan by using the SPring-8 Ångstrom compact free-electron laser (SACLA). Bragg spots in the recorded single-shot X-ray diffraction patterns showed clear angular correlations, which offered significant structural information on the nanoparticles. The experimental angular correlations were reproduced by numerical simulation in which kinematical theory of diffraction was combined with geometric calculations. We also explain the diffuse scattering intensity as being due to the stacking faults in the xenon clusters.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗
DOE OSTI2023

Discerning element and site-specific fluctuations of the charge-orbital order in Fe 3 O 4 below the Verwey transition

Despite countless experimental probes into magnetite's electronic structure across the Verwey transition Fe 3 O 4 , the exact origin of this archetypical metal-insulator transition remains a puzzle. Advanced x-ray diffraction techniques have mostly resolved the monoclinic structure of the insulating phase, including interatomic bond lengths, but the complexity of the charge-orbitally ordered state is difficult to disentangle. Here we combined resonant elastic x-ray scattering and x-ray photon correlation spectroscopy to probe charge-orbital fluctuations in the insulating state of magnetite. By accessing the Bragg forbidden $(00\frac{1}{2})_{c}$ peak at the oxygen K-edge, we complement our previous study on the iron L 3 – edge to reveal the dynamics of the iron 3d and oxygen 2p orbital domains. Our new results reveal a decoupling of the orbital correlation lengths between the oxygen 2p states and site-specific iron 3d states, and we further show charge-orbital domain fluctuations at the iron t 2g orbital sites of trimeron chains. These results also demonstrate an experimental method capable of distinguishing electronic dynamics between the oxygen ligands and the transition metal that underpins emergent behaviors in complex oxides.

36 MATERIALS SCIENCE↗
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 OSTI2025

Novel High Resolution High Temperature In-Line Sensors for Steel Manufacturing

To support efficiency, productivity, yield improvements, and future industry 4.0 and SMART manufacturing objectives for a competitive and prosperous steel industry, this program has embarked on an effort to develop, demonstrate and deploy several novel sensing technologies based on fiber optics for use in production steel facilities. Over the duration of this program, our team has successfully demonstrated three of these technologies: (1) near continuous Rayliegh Scattering optical frequency domain reflectometry (OFDR) sensing with single mode silica fibers for temperature sensing to 700 C, (2) semi-distributed fiber Bragg grating (FBG) sensing with multimode sapphire fibers for temperature sensing to >1600 C, and (3) remote in-situ Raman analysis for slag and flux chemistry analysis at steelmaking temperatures >1550 C. Each of these sensor and interrogation systems was developed, refined, and tested in our labs at Missouri S&T and then successfully deployed at SSAB’s production facilities at two sites, one in Montpelier, IA and one in Mobile, AL.

36 MATERIALS SCIENCE↗