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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 OSTI2019

Design of a compact hard x-ray split-delay system based on variable-gap channelcut crystals

Free Electron Lasers provide unique opportunities in investigating ultrafast atomic-scale dynamics using X-ray Pump X-ray Probe and two-pulse X-ray Speckle Visibility Spectroscopy techniques. However the performance of these techniques critically relies on maintaining the spatial overlap between the two beams at the sample location while adjusting the temporal separation between the two pulses. This presents major challenges for realizing hard X-ray split-delay optics, i.e an optical arrangement capable of generating two X-ray pulses separated in time from a single X-ray pulse. More specifically, it translates into nanoradian-scale angular precision requirements. We present here a hard X-ray split-delay optics concept using 4 channelcut crystals, where the beam path length difference can be adjusted by the linear translation of two crystals having non-parallel gaps. Having two Bragg reflections from the same monolithic crystal in the opposite direction cancels positioning errors from underlying stages. As a result, this concept has lower motion precision requirements on the hardware, and yet leads to significantly higher output beam angular stability. We present a case study for this concept that covers an energy range from 7 to 12 keV and provides a delay range from -3 to 10 ps at 9 keV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Filling data analysis gaps in time-resolved crystallography by machine learning

There is a growing understanding of the structural dynamics of biological molecules fueled by x-ray crystallography experiments. Time-resolved serial femtosecond crystallography (TR-SFX) with x-ray Free Electron Lasers allows the measurement of ultrafast structural changes in proteins. Nevertheless, this technique comes with some limitations. One major challenge is the quality of data from TR-SFX measurements, which often faces issues like data sparsity, partial recording of Bragg reflections, timing errors, and pixel noise. To overcome these difficulties, conventionally, large volumes of data are collected and grouped into a few temporal bins. The data in each bin are then averaged and paired with the mean of their corresponding jittered timestamps. This procedure provides one structure per bin, resulting in a limited number of averaged structures for the entire time interval spanned by the experiment. Therefore, the information on ultrafast structural dynamics at high temporal resolution is lost. This has initiated research for advanced methods of analyzing experimental TR-SFX data beyond the standard binning and averaging method. To address this problem, we use a machine learning algorithm called Nonlinear Laplacian Spectral Analysis (NLSA), which has emerged as a promising technique for studying the dynamics of complex systems. In this work, we demonstrate the power of this algorithm using synthetic x-ray diffraction snapshots from a protein with significant data incompleteness, timing uncertainties, and noise. Our study confirms that NLSA is a suitable approach that effectively mitigates the effects of these artifacts in TR-SFX data and recovers accurate structural dynamics information hidden in such data.

Trujillo, Justin (ORCID:0000000285505360)↗
DOE OSTI2021

Polarization splitting with cubic crystals evaluated with synchrotron radiation

X-ray polarization-splitting crystals separate incident x rays into two components with perpendicular polarization by Bragg reflections at 45° from paired sets of internal planes. Here, the polarization-splitting properties of a germanium crystal are verified using incompletely polarized synchrotron radiation. Further, cleaner data would have come from a beam with a higher degree of polarization, which is achievable with small changes in the experimental geometry.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

X-ray continuum spectroscopy of inertial confinement fusion implosions at the National Ignition Facility

A methodology for measuring x-ray continuum spectra of inertial confinement fusion (ICF) implosions is described. The method relies on the use of ConSpec, a high-throughput spectrometer using a highly annealed pyrolytic graphite crystal , which measures the spectra in the ≃20–30 keV range. Due to its conical shape, the crystal is sagittally focusing a Bragg-reflected x-ray spectrum into a line, which enhances the recorded x-ray emission signal above the high neutron-induced background accompanying ICF implosions at the National Ignition Facility. To improve the overall measurement accuracy, the sensitivity of the spectrometer measured in an off-line x-ray laboratory setting was revised. The error analysis was expanded to include the accuracy of the off-line measurements, the effect of the neutron-induced background, as well as the influence of possible errors in alignment of the instrument to the ICF target. Here we demonstrate how the improved methodology is applied in the analysis of ConSpec data with examples of a relatively low-neutron-yield implosion using a tritium–hydrogen–deuterium mix as a fuel and a high-yield deuterium–tritium (DT) implosion producing high level of the background. In both cases, the shape of the measured spectrum agrees with the exponentially decaying spectral shape of bremsstrahlung emission to within ±10%. In the case of the high-yield DT experiment, non-monotonic deviations slightly exceeding the measurement uncertainties are observed and discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

X-ray sources for in situ wavelength calibration of x-ray imaging crystal spectrometers

X-ray sources for a range of wavelengths are being considered for in situ calibration of X-ray Imaging Crystal Spectrometers (XICSs) and for monitoring line shifts due to changes in the crystal temperature, which can vary during experimental operation over a day [A. Ince-Cushman et al., Rev. Sci. Instrum. 79, 10E302 (2008), L. Delgado-Aparicio et al., Plasma Phys. Control. Fusion 55, 125011 (2013)]. Such crystal temperature dependent shifts, if not accounted for, could be erroneously interpreted as Doppler shifts leading to errors in plasma flow-velocity measurements. The x-ray sources encompass characteristic x-ray lines falling within the wavelength range of 0.9–4.0 Å, relevant for the XICSs on present and future fusion devices. Several technological challenges associated with the development of x-ray sources for in situ calibration are identified and are being addressed in the design of multiple x-ray tubes, which will be installed inside the spectrometer housing of the XICS for the JT-60SA tokamak. These x-ray sources will be especially useful for in situ calibration between plasma discharges. Here, in this paper, laboratory experiments are described that were conducted with a Cu x-ray source, a heated quartz (102) crystal, and a pixelated Pilatus detector to measure the temperature dependent shifts of the Cu Kα 1 and Kα 2 lines at 1.5405 and 1.5443 Å, respectively, and to evaluate the 2d-lattice constant for the Bragg reflecting crystal planes as a function of temperature, which, in the case of in situ wavelength calibration, would have to be used for numerical analysis of the x-ray spectra from the plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Symmetry breaking during low-temperature domain formation in micron-sized magnetite crystals

We report the results of synchrotron Bragg Coherent x-ray Diffraction Imaging (BCDI) experiments to investigate domain formation in a micron-sized magnetite crystal undergoing the Verwey transition at low temperature. A strong splitting of the measured 311 Bragg reflection was observed in the low-temperature phase, indicating the formation of domains. BCDI revealed pronounced strain distributions, characterized by a clear layered stripe domain structure in real-space. Stripes were seen only along the [001] crystallographic direction, normal to the substrate surface direction, breaking the symmetry of the cubic high-temperature phase. It is argued that other domain directions were suppressed by the sample mounting orientation. More surprisingly, only a single domain orientation was observed, suggesting an additional symmetry-breaking influence originating from the shape of the crystal. Gaining insight into how thermal effects induce the formation of layered or striped phases offers a valuable framework for understanding the development of mesoscopic domains and strain patterns in functional materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Mapping Electron Beam-Induced Radiolytic Damage in Molecular Crystals

Every electron crystallography experiment is fundamentally constrained by radiation damage [1]. Despite its crucial importance, little is understood about the onset and progression of radiolysis in beam-sensitive molecular crystals [2]. Since the typical metric used for monitoring the degradation induced by radiolysis is the attenuation of Bragg reflections in electron diffraction patterns [3], the scope of previous analyses [2-6] has mostly been limited to indirect observation via the back focal plane. Here, a simultaneous visualization of the effects of electron beam-induced radiolysis—in both real space and reciprocal space—remains elusive.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Initially Disordered, Reflectin Assembly Tunably and Reversibly Drives Biophotonic Color

Reflectin proteins are found in the reflective Bragg lamellae in skin cells of certain squids, where they tunably control color for camouflage and communication. Initially disordered in the monomeric form, the reflectins have unusual amino acid compositions and are block copolymers consisting of polyampholytic canonical repeats interspersed with cationic linkers. In vivo, phosphorylation of the cationic linkers induces condensation, secondary folding and hierarchical assembly of the reflectins with concomitant emergence of tunable iridescence. We analyzed the folding and assembly of recombinant phospho‐mimetic and deletion mutants of reflectin, using pH titration as a surrogate for in vivo phosphorylation. Results of dynamic light scattering, transmission electron microscopy, fluorescence, circular dichroism and x‐ray scattering reveal that neutralization of the cationic linkers progressively and reversibly drives the reflectins to form monodisperse spherical assemblies of reproducible size. These analyses reveal a strongly predictive relationship between net charge density and size of the assembled reflectin multimers, with the switch appearing to be equally distributed across the spatially segregated linkers. Accompanying the progressive neutralization of Coulombic repulsion of the linkers, assembly appears to be driven by entropically driven folding of the canonical repeats into amphiphilic secondary structures that are likely to enable hierarchical assembly. These results suggest a model for tunable reflectin assembly and provide insight into the behavior of this unique, initially disordered protein. Support or Funding Information This research was supported by the U.S. Department of Energy, U.S. Army Research Office, and Institute of Collaborative Biotechnologies. This abstract is from the Experimental Biology 2018 Meeting. There is no full text article associated with this abstract published in The FASEB Journal .

Levenson, Robert↗
DOE OSTI2025

Laser-Modulation-Driven X-Ray Pulse Shaping in Regenerative Amplifier Free-Electron Lasers

In this Letter, we present a robust method for generating custom-shaped, coherent hard x-ray pulses in regenerative amplifier free-electron lasers (RAFELs) using laser-induced energy modulation of the electron beam. A temporally shaped optical modulation imprints an optical-wavelength energy pattern on the beam, which interacts with the recirculated seed in the x-ray cavity to generate spectral sidebands. These sidebands lie outside the Bragg reflection bandwidth and are extracted as out-coupled radiation, while the seed is retained for continued amplification, enabling a novel mechanism for both output coupling and pulse shaping. Furthermore, this approach allows deterministic control over the spectral and temporal properties of the emitted x-rays, including multicolor generation, twin-pulse structures, pulse duration tuning, and complex temporal waveforms. Importantly, it does not require modification of the RAFEL cavity or optics and is fully compatible with high-repetition-rate operation, offering a practical pathway to deliver coherent, shaped, and on-demand x-ray pulses for advanced time-resolved and nonlinear x-ray science.

Free-electron lasers↗
DOE OSTI2020

High-Energy Coherent X-Ray Dffraction Microscopy of Polycrystal Grains: First Steps Towards a Multi-Scale Approach

Here, we present proof-of-concept imaging measurements of a polycrystalline material that integrate the elements of conventional high-energy x-ray diffraction microscopy with coherent diffraction-imaging techniques, and that can enable in situ strain-sensitive imaging of lattice structure in ensembles of deeply embedded crystals over five decades of length scale upon full realization. We demonstrate that the combination of these two characterization methods enables a more complete picture of the crystal-lattice strain than either method is capable of providing individually. Such complementary imaging capabilities are critical to addressing questions in a variety of research areas such as materials science and engineering, chemistry, and solid-state physics. Towards this eventual goal, the following key aspects are demonstrated: (1) high-energy Bragg coherent diffraction imaging (HE BCDI) of submicron-scale crystallites at 52 keV at current third-generation synchrotron light sources, (2) HE BCDI performed in conjunction with far-field high-energy diffraction microscopy (FF HEDM) on the grains of a polycrystalline sample in a smoothly integrated manner, and (3) the orientation information of an ensemble of grains obtained via FF HEDM used to perform complementary HE BCDI on multiple Bragg reflections of a single targeted grain. The imaged structures are seen to be 477 ± 50 nm or smaller in size, with an estimated strain resolution of 2.5 x 10 -4 . These steps lay the foundation for integration of HE BCDI, which typically provides a spatial resolution tens of nanometers, into a broad suite of well-established HEDM methods, extending HEDM beyond the few-micrometer resolution bound and into the nanoscale, and positioning the approach to take full advantage of the orders-of-magnitude improvement of x-ray coherence expected at fourth-generation light sources presently being built and commissioned worldwide.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Frustrated magnetic cycloidal structure and emergent Potts nematicity in CaMn 2 P 2

We report neutron-diffraction results on single-crystal CaMn 2 P 2 containing corrugated Mn honeycomb layers, and we determine its ground-state magnetic structure. The diffraction patterns consist of prominent (1/6,1/6, L ) reciprocal-lattice unit (r.l.u.; L = integer) magnetic Bragg reflections, whose temperature-dependent intensities are consistent with a first-order antiferromagnetic phase transition at the Néel temperature T N = 70 (1) K. Our analysis of the diffraction patterns reveals an in-plane 6 × 6 magnetic unit cell with ordered spins that in the principal-axis directions rotate by 60°steps between nearest neighbors on each sublattice that forms the honeycomb structure, consistent with the P A c magnetic space group. We find that a few other magnetic subgroup symmetries (P A 2 /c, P C 2/m, P S 1, P C 2, P C m, P S 1) of the paramagnetic $P\bar{3}m11'$ crystal symmetry are consistent with the observed diffraction pattern. We relate our findings to frustrated J 1 -J 2 -J 3 Heisenberg honeycomb antiferromagnets with single-ion anisotropy and the emergence of Potts nematicity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Magnetic order and interactions in ferrimagnetic Mn 3 Si 2 Te 6

The magnetism in Mn 3 Si 2 Te 6 has been investigated using thermodynamic measurements, first principles calculations, neutron diffraction and diffuse neutron scattering on single crystals. These data con rm that Mn3Si2Te6 is a ferrimagnet below T C 78 K. The magnetism is anisotropic, with magnetization and neutron diffraction demonstrating that the moments lie within the basal plane of the trigonal structure. The saturation magnetization of 1.6 B/Mn at 5K originates from the different multiplicities of the two antiferromagnetically-aligned Mn sites. First principles calculations reveal antiferromagnetic exchange for the three nearest Mn-Mn pairs, which leads to a competition between the ferrimagnetic ground state and three other magnetic configurations. The ferrimagnetic state results from the energy associated with the third-nearest neighbor interaction, and thus long- range interactions are essential for the observed behavior. Di use magnetic scattering is observed around the 002 Bragg reflection at 120 K, which indicates the presence of strong spin correlations well above T C . These are promoted by the competing ground states that result in a relative suppression of T C , and may be associated with a small ferromagnetic component that produces anisotropic magnetism below ≈ 330 K.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Reply to “Comment on ‘Magnetotransport signatures of a single nodal electron pocket constructed from Fermi arcs' ”

In this paper, we provide arguments relating to those recently made in a comment by Chakravarty and Wang, who question the validity of our proposed charge-density wave Fermi surface reconstruction model and its relation to sign changes in the Hall effect. First, we show that the form of rounding of the vertices (i.e. sharp corners) of the reconstructed electron pocket, as used in our model calculations of the Hall coefficient, is consistent with Bragg reflection from the periodic potential of a charge-density wave, rather than being arbitrarily chosen. Second, we provide further justifications for why an oscillatory transport scattering time provides a useful means for modeling Shubnikov–de Haas oscillations in the Hall effect, in the situation where a Fermi surface pocket departs from the ideal circular form. Third and finally, we discuss recent experimental evidence gathered from two different families of underdoped cuprates supporting the existence of a single electron pocket produced by biaxial charge-density wave order as a universal phenomena.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Ultrafast Structural Dynamics along the β – γ Phase Transition Path in MnAs

We investigate the orthorhombic distortion and the structural dynamics of epitaxial MnAs layers on GaAs(001) using static and time-resolved x-ray diffraction. Laser-induced intensity oscillations of Bragg reflections allow us to identify the optical phonon associated with orthorhombic distortion and to follow its softening along the path towards an undistorted phase of hexagonal symmetry. Furthermore, the frequency of this mode falls in the THz range, in agreement with recent calculations. Incomplete softening suggests that the β–γ transformation deviates from a purely second-order displacive transition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Atomic-Site-Specific Surface Valence-Band Structure from X-Ray Standing-Wave Excited Photoemission

X-ray standing-wave (XSW) excited photoelectron emission was used to measure the site-specific valence band (VB) for ½ monolayer (ML) Pt grown on a SrTiO 3 (001) surface. The XSW induced modulations in the core level (CL), and VB photoemission from the surface and substrate atoms were monitored for three ℎ⁡kl substrate Bragg reflections. The XSW CL analysis shows the Pt to have a face-centered-cubic-like cube-on-cube epitaxy with the substrate. The XSW VB information compares well to a density functional theory calculated projected density of states from the surface and substrate atoms. Altogether, this Letter represents a novel method for determining the contribution to the density of states by valence electrons from specific atomic surface sites.

74 ATOMIC AND MOLECULAR PHYSICS↗
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 OSTI2020

X-ray atomic mapping of quantum dots

We report a model-independent atomic-mapping technique for quantum dots (QDs) by combining Bragg reflection x-ray standing wave (XSW) and grazing incidence diffraction (GID) measurements. In this study, we choose GaAs capped InGaAs QDs/GaAs(001) as a model system to show the locations and arrangements of indium atoms within the QDs along various [hkl] directions. This technique directly reveals the actual amount of positional anisotropy and ordering fraction of indium atoms within the QDs by probing the (1¯11), (111), (311), (1¯31), (113), and (1¯13) crystallographic planes. We find that indium atoms are outwardly shifted along the [001] direction by small fractions of the lattice constant, 0.04a GaAs and 0.06a GaAs from Ga sites for 50- and 150-Å GaAs capped InGaAs QDs, respectively. We observe that an improved coherency factor of the indium atoms within the QDs by 45–60% along the [001] and [011] directions reduces the photoluminescence linewidth by 22%, thus making the QDs efficient for QD-laser and optoelectronic device applications. Here, we also find that the position and ordering of In atoms along the (113) and (1¯13) planes are most sensitive to the thickness of the GaAs cap layer. Our XSW-based results are supported by numerical calculations using a QD-macroscopic structural model based on our GID study. We thus show that this atomic-mapping technique will be useful for studying various quantum structures and tuning their properties.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structural distortion and incommensurate noncollinear magnetism in EuAg 4 As 2

Layered pnictide materials have provided a fruitful platform to study various emergent phenomena, including superconductivity, magnetism, charge density waves, etc. In this work, we report the observation of structural distortion and noncollinear magnetism in layered pnictide EuAg 4 As 2 via transport, magnetization, single crystal x-ray, and neutron diffraction data.EuAg 4 As 2 single crystal shows a structural distortion at 120 K, where two sets of superlattice peaks with the propagation vectors of q 1 =±(0, 0.25, 0.5) and q 2 =±(0.25, 0, 1) emerge. Between 9–15 K, the hexagonal Eu 2+ sublattice enters an unpinned incommensurate magnetic state, with magnetic Bragg reflections pictured as circular sectors. Furthermore, below 9 K, it orders in an incommensurate noncollinear antiferromagnetic state with a well-defined propagation wavevector of (0, 0.1, 0.12) and a very rare magnetic structure, which is helical along the c axis and cycloidal along the b axis with a moment of 6.4 μB/Eu 2+ . Furthermore, rich magnetic phases under magnetic fields, large magnetoresistance, and strong coupling between charge carriers and magnetism in EuAg 4 As 2 are revealed.

36 MATERIALS SCIENCE↗