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Results for “X-ray optics simulations”

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 19 records

Evaluating multi-slice ptychography tomography for X-ray imaging

X-ray ptychography typically relies on single-slice reconstruction approaches that assume minimal beam propagation through the specimen. However, this approximation breaks down for thick samples or when using high numerical aperture optics, leading to reconstruction artifacts due to multiple scattering. Multi-slice ptychographic tomography (MSPT) addresses this limitation by explicitly modeling beam propagation through the specimen while reducing angular sampling requirements for tomography, but its performance depends critically on reconstruction parameters and experimental conditions. Here, we systematically evaluate MSPT using numerical simulations and experimental X-ray datasets to understand how factors such as object thickness, optical parameters, and initialization strategies affect reconstruction accuracy. We demonstrate that informed object initialization significantly improves depth resolution and enables accurate projection extension, reducing the angular sampling requirements for tomographic reconstruction. Experimental demonstration confirms that MSPT produces reconstructions with reduced artifacts, establishing it as a robust approach for nanoscale imaging at modern synchrotron facilities.

Luktuke, Amey [Argonne National Laboratory (ANL), ↗

Light-tight Skipper-CCDs for X-Ray Detection in Space

Skipper Charge-Coupled Devices (skipper-CCDs) are pixelated silicon detectors with deep sub-electron resolution. Their radiation hardness and capability to reconstruct energy deposits with unprecedented precision make them a promising technology for space-based X-ray astronomy. In this scenario, optical and near-infrared photons may saturate the sensor, distorting the reconstructed signal. We present a light-tight shield for skipper-CCDs to suppress optical backgrounds while preserving X-ray detection efficiency. We deposited thin aluminum layers on the CCD surface using an e-beam evaporator and evaluated their blinding performance across wavelengths from 650 to 1000 nm using a monochromator, as well as the X-ray transmission using an 55 Fe source. We find that 50 and 100 nm layers provide >99.6% light suppression, with no efficiency loss for 5.9 and 6.4 keV X-rays. In addition, we used Geant4 simulations to extend these results to a broader energy range and quantify the efficiency loss for different aluminum thicknesses. Results show that thin aluminum coatings are an effective, low-cost solution for optical suppression in skipper-CCDs intended for X-ray detection and space instrumentation.

79 ASTRONOMY AND ASTROPHYSICS↗

Pattern-enhanced Resonant Soft X-ray Scattering for Operando monitoring of electrochemical solid-liquid interfaces

Unveiling interfaces at sub-nanometer scales is essential for advancing the understanding of complex chemical transformations. However, characterizing solid-liquid interfaces with high dimensional sensitivity and temporal resolution remains challenging, due to their dynamic nature and inaccessibility by conventional probes. Here we present an approach, Pattern-enhanced Resonant Soft X-ray Scattering, to overcome the challenges. Rooted in a “sample-as-optics” philosophy, this technique utilizes precisely engineered line-grating nanopatterns to modulate near-field X-ray illumination, coherently enhancing scattering signals from the line-gratings. We implement the method using Ni line-grating nanopatterns in electrochemical water oxidation. The periodic nanostructures serve as diffractive optical elements to reveal the Ni oxidation gradients and structural dynamics at the electrode-electrolyte interfaces. Finite-element simulations corroborate the observed trends by modeling variations in compositions and structures during electrocatalysis. Through integrating advanced sample design with coherent wave nature of soft X-rays, our approach opens accessible pathways to operando exploring chemical evolution and sub-nanometer dimensional variations simultaneously in electrochemical systems. This non-destructive method is efficient and element-specific, making it valuable for probing chemical and dimensional dynamics with appropriate modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dynamics and Structure of Molten Neodymium Titanate

Binary rare earth titanates can be vitrified using levitation melt quenching, and their glasses are promising for optical applications. To better understand their thermophysical properties and dynamics, we have used molecular dynamics (MD) and empirical potential structure refinement (EPSR) to simulate molten neodymium titanate, 83TiO 2 –17Nd 2 O 3 . The models are compared with high-energy synchrotron X-ray diffraction of the melt structure over 1060–1960 K and thermophysical property measurements of electrostatically levitated droplets over 1500–2200 K. As temperature increases, the network periodicity increases and the correlation length decreases, both in monotonic trends that suggest continuous structural evolution through the melt and supercooled liquid regimes. At 1900 K, the mean Ti–O and Nd–O coordination numbers are 5.8(5) and 6.7(5), compared to the glass, 5.72(6) and 7.70(26). The equilibrium melting point is measured as 1860(20) K, over 100 K higher than previous estimates. Viscosity data from MD are in good agreement with experimental measurements. The dynamic propensity of Nd is similar to that of the network-forming Ti, suggesting that Nd does not participate as a conventional modifier. The viscosity of this fragile liquid is likely controlled by the breaking of cation–oxygen bonds and rearrangements of Ti–O polyhedra.

molecular dynamics↗

Data driven drift correction for complex optical systems

To exploit the thousand-fold increase in spectral brightness of modern light sources, increasingly intricate experiments are being conducted that demand extremely precise beam trajectory. Maintaining the optimal trajectory over several hours of an experiment with the needed precision necessitates active drift control. Here, we outline time varying Bayesian optimization (TVBO) as a data driven approach for robust drift correction, and illustrate its application for a split and delay optical system composed of six crystals and twelve input dimensions. Using numerical simulations, we exhibit the application of TVBO for linear drift, non-smooth temporal drift as well as constrained TVBO for multi-objective control settings, representing real-life operating conditions. This approach can be easily adapted to other X-ray beam conditioning and guidance systems, including multi-crystal monochromators and grazing-incidence mirrors, to maintain sub-micrometer and nanoradian beam stability over the course of an experiment spanning several hours.

Bayesian optimization↗

Development of a coupled experimental–computational approach for engineering optimization of spout-fluidized bed particle coating systems

The design of spout-fluidized bed (SFB) coating systems for nuclear particle fuels typically relies on trial-and-error processes, comprising iterative and time-consuming coating deposition experiments and post-deposition characterization. At an engineering scale, this approach to guided SFB system design is inefficient, highlighting the need for streamlined experimental methodologies which can correlate fluidization conditions to downstream coating outcomes. In this study, we combine time-resolved particle image velocimetry (PIV) with CFD–DEM simulations to benchmark hydrodynamic behavior in a 3D spout-fluidized bed. By exploiting easily accessible optical measurements of particle motion at the bed wall and within the spouting region, we obtain quantitative velocity fields that can be directly compared with model predictions of the occluded bed region, without resorting to complex imaging and characterization techniques such as X-ray or magnetic resonance tomography. Experimental benchmarking reveals strong agreement between CFD–DEM and PIV in the spout and annulus regions, while discrepancies near the wall highlight areas for future model development. Here, the proposed integrated experimental–numerical framework will enable a direct connection between measured variables and numerically predicted fluidization performance of dense, surrogate nuclear particle fuel feedstock such that experimental SFB component design can be rapidly evaluated, informing design decisions for nozzle geometry and operating conditions. Future work will extend this framework by correlating quantified fluidization metrics across nozzle geometries and operating conditions with the resulting coating morphology, microstructure, and uniformity. Establishing these correlations will enable predictive links between hydrodynamic performance and coating quality, providing a rational, scalable basis for optimizing SFB design prior to coating deposition.

CFD/DEM↗

Probing the Mechanism of Cadmium Sulfide Cluster Nucleation and Growth via Sequential Infiltration Synthesis

Few-atom metal chalcogenide clusters may be realized through the sequential infiltration of metal–organic precursors in polymer films. However, the underlying nucleation and growth mechanisms that allow for cluster synthesis with near atomic-scale precision are not fully resolved. The kinetics of the sequential infiltration synthesis (SIS) method that control the nucleation and growth mechanisms of primarily Cd 4 S 4 -core clusters within a poly­(4-vinylpyridine) (P4VP) matrix are probed with in situ UV–visible absorbance spectroscopy. Density functional theory (DFT) calculations that allow simulation of the optical properties of cluster fragments further reveal the thermodynamics that guide cluster growth within the P4VP matrix. Here, we conclude that a reactive capture mechanism for cluster nucleation and growth is dominant, although transient dimethyl cadmium adduction to the polymer backbone may contribute to cluster nucleation under shorter metal–organic purge process conditions. Grazing incidence X-ray diffraction (GI-XRD) and X-ray absorption spectroscopy (XAS) analyses further corroborate the cluster size and atom connectivity throughout the stepwise synthesis.

Jayaweera, Nuwanthaka P. [Argonne National Laborat↗

Task Sharing of Proton Incorporation in Vertically Aligned Nanocomposite Triple Conductors: Growth, Structure, and Surface Exchange Kinetics

As protonic ceramic electrolysis cells emerge for efficient H 2 production, there is a need to develop air electrode materials enabling fast, durable steam splitting and proton incorporation. Single-phase triple conductors may fail to satisfy the myriad performance/stability requirements, and their critical charge-carriers (holes, oxygen vacancies, and protons) are in competition, limiting their concentrations. Instead, we propose task-sharing, vertically aligned nanocomposites (VANs), comprising a proton conductor (BaZr 0.9 Y 0.1 O 3-δ ) and a redox-active mixed ionic electronic conductor (Ce 0.9 Pr 0.1 O 2-δ ), that may enable rapid proton surface exchange at the solid–gas interface and transport along the solid–solid heterointerfaces. We grew VANs by pulsed laser deposition and investigated the interplay between their processing conditions, structure, and proton and oxygen surface exchange kinetics. We varied the substrate temperature, laser repetition rate, laser fluence, and processing oxygen pressure. The crystallinity and phases were characterized by grazing-incidence X-ray diffraction, and the strain and structural order as a function of depth were evaluated by angle-dependent synchrotron X-ray pair distribution function analysis. To evaluate the potential for interdiffusion, the formation energies of substitutional defects were simulated with density functional theory. Corresponding structural analysis and elemental mapping were performed by scanning/transmission electron microscopy, energy-dispersive X-ray spectroscopy, and electron energy-loss spectroscopy, indicating distinct nanoscale compositional regions with a hierarchical structure embedded in individual VANs columns and minimal interdiffusion across a bilayer film. Proton and oxygen surface exchange coefficients (k H , k O ) and polarization resistances were evaluated by electrical and optical relaxations and impedance spectroscopy of VAN-incorporated protonic ceramic electrochemical cells, respectively, at 400–500 °C, demonstrating values comparable to some of the best-known triple and mixed conductors.

36 MATERIALS SCIENCE↗

A CORRELATED STUDY OF OPTICAL AND X-RAY AFTERGLOWS OF GRBs

We study an extensive sample of 87 gamma-ray bursts (GRBs) for which there are well-sampled and simultaneous optical and X-ray light curves. We extract the cleanest possible signal of the afterglow component and compare the temporal behaviors of the X-ray light curve, observed by Swift XRT, and optical data, observed by UVOT and ground-based telescopes for each individual burst. Overall we find that 62% of the GRBs are consistent with the standard afterglow model. When more advanced modeling is invoked, up to 91% of the bursts in our sample may be consistent with the external-shock model. A large fraction of these bursts are consistent with occurring in a constant interstellar density medium (61%) while only 39% of them occur in a wind-like medium. Only nine cases have afterglow light curves that exactly match the standard fireball model prediction, having a single power-law decay in both energy bands that are observed during their entire duration. In particular, for the bursts with chromatic behavior, additional model assumptions must be made over limited segments of the light curves in order for these bursts to fully agree with the external-shock model. Interestingly, for 54% of the X-ray and 40% of the optical band observations, the end of the shallow decay (t{sup ∼−0.5}) period coincides with the jet-break (t{sup ∼−p}) time, causing an abrupt change in decay slope. The fraction of the burst that is consistent with the external-shock model is independent of the observational epochs in the rest frame of GRBs. Moreover, no cases can be explained by the cooling frequency crossing the X-ray or optical band.

79 ASTRONOMY AND ASTROPHYSICS↗

Bidirectional Ultrafast Control of Charge Density Waves via Phase Competition

The intricate competition between coexisting charge density waves (CDWs) can lead to rich phenomena, offering unique opportunities for phase manipulation through electromagnetic stimuli. Here, leveraging time-resolved x-ray diffraction, we demonstrate ultrafast control of a CDW in EuTe 4 upon optical excitation. At low excitation intensities, the amplitude of one of the coexisting CDW orders increases at the expense of the competing CDW, whereas at high intensities, it exhibits a nonmonotonic temporal evolution characterized by both enhancement and reduction. This transient bidirectional controllability, tunable by adjusting photoexcitation intensity, arises from the interplay between optical quenching and phase-competition-induced enhancement. Our findings, supported by phenomenological time-dependent Ginzburg-Landau theory simulations, not only clarify the relationship between the two CDWs in EuTe 4 , but also highlight the versatility of optical control over order parameters enabled by phase competition.

charge density waves↗

Time-resolved X-ray imaging of the current filamentation instability in solid-density plasmas

The streaming of energetic charged particles can magnetize astrophysical and laboratory plasmas via the current filamentation instability. Despite its importance, the experimental characterization of this instability has remained a challenge. Here, we report an experiment combining a high-intensity optical laser with a high-brightness X-ray free electron laser that successfully images the instability in solid-density plasmas with 200nm spatial and 50fs temporal resolution. We characterize the development of µm-scale filamentary structures and their evolution over tens of picoseconds through a non-linear merging process. The measured plasma density modulations and long merging time reveal the critical importance of space-charge effects and ion motion on this electron-driven instability. Supporting theoretical analysis and kinetic simulations help distinguish the relative role of space-charge and resistive effects. Our findings indicate that magnetic fields on the order of 10megagauss are produced, with important implications for transport and radiation emission of energetic particles in plasmas.

Schoenwaelder, Christopher↗

Time-resolved X-ray imaging of the current filamentation instability in solid-density plasmas

The streaming of energetic charged particles can magnetize astrophysical and laboratory plasmas via the current filamentation instability. Despite its importance, the experimental characterization of this instability has remained a challenge. Here, we report an experiment combining a high-intensity optical laser with a high-brightness X-ray free electron laser that successfully images the instability in solid-density plasmas with 200 nm spatial and 50 fs temporal resolution. We characterize the development of μm-scale filamentary structures and their evolution over tens of picoseconds through a non-linear merging process. The measured plasma density modulations and long merging time reveal the critical importance of space-charge effects and ion motion on this electron-driven instability. Supporting theoretical analysis and kinetic simulations help distinguish the relative role of space-charge and resistive effects. Our findings indicate that magnetic fields on the order of 10 megagauss are produced, with important implications for transport and radiation emission of energetic particles in plasmas.

Schoenwaelder, Christopher [SLAC National Accelera↗

Brightest Cluster Galaxy ellipticity as proxy for halo shape: Orientation bias, assembly bias, and potential selection effects in SZ-selected clusters

The orientation of triaxial galaxy clusters with respect to the line-of-sight is expected to be one of the prime sources of scatter and potential bias in optical observables (e.g., richness and weak-lensing signal) of galaxy clusters. In this work, we use the observed shape of the central Brightest Cluster Galaxy (BCG) as proxy for the orientation along the line-of-sight for clusters selected via the Sunyaev-Zel'dovich (SZ) effect from the South Pole Telescope (SPT) and Atacama Cosmology Telescope (ACT) surveys, matched to optically selected clusters from the Dark Energy Survey Year 3 (DES). We construct two samples of clusters that are designed to be identical in SZ mass estimate and redshift but with the roundest vs. the most elliptical BCGs, which we expect to correspond to BCGs (and clusters) with major axes aligned along the line-of-sight vs. in the plane of the sky, respectively. We find that the optical richness of round-BCG clusters is $\sim 10$% larger than that of elliptical-BCG clusters, in agreement with the expectation from projection effects and presenting the first such detection in data. The density profiles, however, are not in agreement with the expectation from projection effects: the 1-halo term (below $6~h^{-1}\rm{Mpc}$) of both the weak-lensing and galaxy density profiles are the same for the subsamples, contrary to previous studies based on X-ray selected clusters. In the 2-halo regime (above $6~h^{-1}\rm{Mpc}$), we find a significant excess of the elliptical-BCG cluster profiles compared to the round-BCG cluster profiles, which is the opposite of the expectation from numerical simulations. We hypothesize that the intrinsic shape of the BCG reflects not just the orientation angle, but also intrinsic properties of the cluster which can affect both the SZ signal and the amplitude of the 2-halo term.

Srinivasan, Radhakrishnan [SUNY, Stony Brook] (ORC↗

High-resolution bandpass x-ray imaging with crystal reflectors: Overcoming geometric aberrations

The imaging problem of a specular reflector is revisited. Retaining terms through the second order in the reflector surface expansion, we derive the form of the aberration-limiting aperture for arbitrary magnification, assuming no bandwidth limitations. A permissible relative aperture size of the reflector is limited by a set relative aberration tolerance and scales with the tangent of the central glancing angle of incidence. These limiting aberrations become practically insignificant near backscattering. The results extend to x-ray diffracting crystals in symmetric Bragg geometry shaped as an ellipsoid of revolution. This geometry permits polychromatic imaging for hard x-rays over a bandwidth defined by the accepted range of Bragg angles, thereby suppressing aberrations of higher orders. We assess ellipsoidal crystal imagers using ray tracing simulations for two high-magnification designs with Bragg angles far from and close to backscattering. Finally, in both cases, the ellipsoidal crystals produce images of higher quality compared to those formed by equivalent toroidal crystal imagers.

Bragg reflection↗

Evidence of electron microbunching in laser-driven modulated downramp injection and prospects for beam-driven implementation

Plasma accelerators can generate high-energy, high-brightness electron beams over centimeter-scale distances, offering novel pathways to compact x-ray free-electron lasers. Generating beams pre-bunched at the desired radiation wavelength would significantly enhance longitudinal coherence and reduce saturation length. Plasma density-modulated downramp injection offers an in-situ way to generate such beams with nanometer-scale bunching. Here we report the first experimental evidence of this mechanism in a laser-driven wakefield accelerator, showing that modulated density downramps generate modulated electron energy spectra absent in unmodulated cases. Particle-in-cell simulations reproduce these observations and reveal bunching factors of 0.05 at 0.4 μm, with a compression factor of approximately 7. Building on this demonstration, we propose a beam-driven implementation for FACET-II to generate multi-GeV beams pre-bunched at hundreds of nanometers wavelength, with sub-micrometer emittance, kiloampere peak current, and sub-percent slice energy spread. Two-stage magnetic compression enables tunable bunching from optical to extreme ultraviolet wavelengths while achieving peak currents exceeding 100 kA. Coherent transition radiation calculations confirm diagnostic feasibility. This approach offers a promising path towards compact, high-energy pre-bunched electron sources for advanced photon science applications.

electron microbunching↗

Errors in reconstruction of dichroic X-ray orientation tomography due to polarization rotation of the incident beam

Dichroic X-ray tomography is a technique in which the crystal orientation or magnetization of a sample is resolved in three dimensions. The best-known uses of this technique are for observation of magnetic moments via circular dichroism, using left- and right-handed circularly polarized X-ray beams. Another variant uses linear dichroism to resolve the crystal orientation. In both these techniques, it is assumed that the absorption of X-rays along a path inside a material can be computed as a line integral of a local absorption coefficient along the ray path. For linear dichroism, this assumption is inaccurate because the polarization of the beam changes along the propagation direction when the optic axis of the material is not aligned along the polarization. In this work, a finite-element Maxwell solver is used to simulate tomography and reconstructions. The propagation effect can lead to significant errors in the reconstructed orientations. These errors may be mitigated by taking data at additional angles or by operating at energies at which the dichroism is weak. An iterative approach is proposed which may allow accurate reconstruction with fewer data than would otherwise be required.

X-ray linear dichroism↗

A high transmission tender X-ray monochromator employing a matched pair of multilayer grating and mirror

It is now well established that multilayer coated gratings may offer high diffraction efficiencies over the tender X-ray range, from about 1 keV to 5 keV, covering the gap between single layer coated grating monochromators and crystal monochromators. Nevertheless, few beamlines in the world are using such gratings in their monochromator. The successful implementation of a multilayer grating monochromator requires producing a matched pair of a multilayer grating and a multilayer mirror, and this matching is not straightforward as it must account for different incidence angles and refraction effects on each element. Here we review the realization of the multilayer grating monochromator of the SIRIUS beamline which has been successfully in service for several years. We show how, by alternating computer simulation with our diffraction code and measurements, we could optimize the monochromator transmission on a very wide energy range. After the grating was coated, it was found that the angle of optimal efficiency versus photon energy was significantly different from what was predicted by a simple conformal model of binary layers. Layer interdiffusion and profile smoothing during the deposition process must be added to the multilayer model to reproduce the measured data. The critical adjustment of the mirror multilayer period is achieved by the lateral translation of the mirror, which was given a small transverse period gradient. The monochromator is thus providing high transmission efficiency in the 1 to 5 keV energy range, more than 30% over 2.5 keV and up to 46% at 4.6 keV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Emergence of pseudoresonance in high-intensity resonant inelastic x-ray scattering

We report resonant inelastic x-ray scattering (RIXS) spectra of neon atoms interacting with intense x-ray pulses generated using an x-ray free-electron laser (XFEL). We find that an unexpected peak emerges near the 𝐾⁢𝛼 line of Ne, which does not coincide with any physical resonances of neon ions. We perform theoretical calculations based on a quantum-state-resolved rate-equation approach with x-ray-induced processes including possible resonant excitations. Our dynamics simulations demonstrate that a sequence of multiple resonant photoabsorption events are involved and the interplay of those multiple resonances in combination with the relatively large spectral bandwidth of XFEL radiation leads to the emergent resonance-like structure at a position where no resonances exist. Our finding offers critical guidance for future applications of high-intensity RIXS at XFEL facilities.

74 ATOMIC AND MOLECULAR PHYSICS↗