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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Single-shot X-ray absorption spectroscopy at X-ray free electron lasers

X-ray Absorption Spectroscopy (XAS) is a widely used X-ray diagnostic method for studying electronic and structural properties of matter. At first glance, the relatively narrow bandwidth and the highly fluctuating spectral structure of X-ray Free Electron Lasers (XFEL) sources seem to require accumulation over many shots to achieve high data quality. To date the best approach to implementing XAS at XFEL facilities has been using monochromators to scan the photon energy across the desired spectral range. While this is possible for easily reproducible samples such as liquids, it is incompatible with many important systems. Here, we demonstrate collection of single-shot XAS spectra over 10s of eV using an XFEL source, with error bars of only a few percent. We additionally show how to extend this technique over wider spectral ranges towards Extended X-ray Absorption Fine Structure measurements, by concatenating a few tens of single-shot measurements. Our results pave the way for future XAS studies at XFELs, in particular those in the femtosecond regime. This advance is envisioned to be especially important for many transient processes that can only be initiated at lower repetition rates, for difficult to reproduce excitation conditions, or for rare samples, such as those encountered in high-energy density physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

SU-F-T-02: Estimation of Radiobiological Doses (BED and EQD2) of Single Fraction Electronic Brachytherapy That Equivalent to I-125 Eye Plaque: By Using Linear-Quadratic and Universal Survival Curve Models

Purpose: To test the radiobiological impact of hypofractionated choroidal melanoma brachytherapy, we calculated single fraction equivalent doses (SFED) of the tumor that equivalent to 85 Gy of I125-BT for 20 patients. Corresponding organs-at-risks (OARs) doses were estimated. Methods: Twenty patients treated with I125-BT were retrospectively examined. The tumor SFED values were calculated from tumor BED using a conventional linear-quadratic (L-Q) model and an universal survival curve (USC). The opposite retina (α/β = 2.58), macula (2.58), optic disc (1.75), and lens (1.2) were examined. The % doses of OARs over tumor doses were assumed to be the same as for a single fraction delivery. The OAR SFED values were converted into BED and equivalent dose in 2 Gy fraction (EQD2) by using both L-Q and USC models, then compared to I125-BT. Results: The USC-based BED and EQD2 doses of the macula, optic disc, and the lens were on average 118 ± 46% (p < 0.0527), 126 ± 43% (p < 0.0354), and 112 ± 32% (p < 0.0265) higher than those of I125-BT, respectively. The BED and EQD2 doses of the opposite retina were 52 ± 9% lower than I125-BT. The tumor SFED values were 25.2 ± 3.3 Gy and 29.1 ± 2.5 Gy when using USC and LQ models which can be delivered within 1 hour. All BED and EQD2 values using L-Q model were significantly larger when compared to the USC model (p < 0.0274) due to its large single fraction size (> 14 Gy). Conclusion: The estimated single fraction doses were feasible to be delivered within 1 hour using a high dose rate source such as electronic brachytherapy (eBT). However, the estimated OAR doses using eBT were 112 ∼ 118% higher than when using the I125-BT technique. Continued exploration of alternative dose rate or fractionation schedules should be followed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Nonresonant two-photon x-ray absorption in Cu

We present a real-space Green's function theory and calculations of two-photon x-ray absorption (TPA). Our focus is on nonresonant 𝐾-shell TPA in metallic Cu, which has been observed experimentally at intense x-ray free electron laser (XFEL) sources. The theory is based on an independent particle Green's function treatment of the Kramers-Heisenberg equation and an approximation for the sum over nonresonant intermediate states in terms of a static quadrupole transition operator. XFEL effects are modeled by a partially depleted 𝑑 band. This approach is shown to give results for 𝐾-shell TPA in quantitative agreement with XFEL experiment and with a Bethe-Salpeter equation approach. Furthermore, we also briefly discuss many-body corrections and TPA sum rules.

Approximation methods for many-body systems↗
DOE OSTI2022

Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning

Abstract Serial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states, the resolved structures are a convolution from different catalytic states. Here, we train Decision Tree Classifier and K-means clustering models on Mn compounds obtained from the Cambridge Crystallographic Database to predict the S-state of the X-ray, XFEL, and CryoEM structures by predicting the Mn’s oxidation states in the oxygen-evolving complex. The model agrees mostly with the XFEL structures in the dark S 1 state. However, significant discrepancies are observed for the excited XFEL states (S 2 , S 3, and S 0 ) and the dark states of the X-ray and CryoEM structures. Furthermore, there is a mismatch between the predicted S-states within the two monomers of the same dimer, mainly in the excited states. We validated our model against other metalloenzymes, the valence bond model and the Mn spin densities calculated using density functional theory for two of the mismatched predictions of PSII. The model suggests designing a more optimized sample delivery and illumiation systems are crucial to precisely resolve the geometry of the advanced S-states to overcome the noncoherent S-state transition. In addition, significant radiation damage is observed in X-ray and CryoEM structures, particularly at the dangler Mn center (Mn4). Our model represents a valuable tool for investigating the electronic structure of the catalytic metal cluster of PSII to understand the water splitting mechanism.

Plant Sciences↗
DOE OSTI2015

Stabilization of amorphous structure in silicon thin film by adding germanium

The stabilization of the amorphous structure in amorphous silicon film by adding Ge atoms was studied using Raman spectroscopy. Amorphous Si{sub 1−x}Ge{sub x} (x = 0.0, 0.03, 0.14, and 0.27) films were deposited on glass substrates from electron beam evaporation sources and annealed in N{sub 2} atmosphere. The change in the amorphous states and the phase transition from amorphous to crystalline were characterized using the TO, LO, and LA phonons in the Raman spectra. The temperature of the transition from the amorphous phase to the crystalline phase was higher for the a-Si{sub 1−x}Ge{sub x} (x = 0.03, 0.14) films, and the crystallization was hindered. The reason why the addition of a suitable quantity of Ge atoms into the three-dimensional amorphous silicon network stabilizes its amorphous structure is discussed based on the changes in the Raman signals of the TO, LO, and LA phonons during annealing. The characteristic bond length of the Ge atoms allows them to stabilize the random network of the amorphous Si composed of quasi-tetrahedral Si units, and obstruct its rearrangement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Northstar Mo100 Target Beam Spot Size Sensitivity Study

Northstar Mo100 target for production of the medical isotope Mo99 is particularly sensitive to beam over focusing because of the intended high power density. At 38 MeV and 6.32 mA (240 kW beam power, nominally 160 kW th in the target), small deviation from the nominal 12 mm FWHM beam can significantly increase the target disk temperatures and more importantly the load bearing target window temperature. A rhodotron will be the source of the electron beam to be used in the isotope production. This machine operates in a pulsed beam mode, currently expected to be at 50 Hz, which results in a 100 C temperature oscillation above and below the steady state temperature that is the focus of this study. This must be considered in the determination of minimum beam spot size that can be accepted by the target without risk of failure. In addition to the nominal beam spot size of 12 mm, the analysis of 10, 11 and 14.5 mm beam spot sizes are analyzed. The primary conclusion is that an over focused beam to just 11 mm FWHM is the minimum beam spot allowable, based on window temperature and the Ultimate Tensile Stress (UTS) of the window material Inconel 718 as a function of temperature. In contrast an under focused beam of 14.5 mm FWHM has much reduced target and window temperatures, but there is a resulting 6% drop in isotope production, all other factor staying the same. These results are presented herein.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

Pump laser-induced space-charge effects in HHG-driven time- and angle-resolved photoelectron spectroscopy

With the advent of ultrashort-pulsed extreme ultraviolet sources, such as free-electron lasers or high-harmonic-generation (HHG) sources, a new research field for photoelectron spectroscopy has opened up in terms of femtosecond time-resolved pump-probe experiments. The impact of the high peak brilliance of these novel sources on photoemission spectra, so-called vacuum space-charge effects caused by the Coulomb interaction among the photoemitted probe electrons, has been studied extensively. However, possible distortions of the energy and momentum distributions of the probe photoelectrons caused by the low photon energy pump pulse due to the nonlinear emission of electrons have not been studied in detail yet. Here, we systematically investigate these pump laser-induced space-charge effects in a HHG-based experiment for the test case of highly oriented pyrolytic graphite. Specifically, we determine how the key parameters of the pump pulse—the excitation density, wavelength, spot size, and emitted electron energy distribution—affect the measured time-dependent energy and momentum distributions of the probe photoelectrons. The results are well reproduced by a simple mean-field model, which could open a path for the correction of pump laser-induced space-charge effects and thus toward probing ultrafast electron dynamics in strongly excited materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Tapering-enhanced high-efficiency THz waveguide oscillator

Using a waveguide in a THz FEL has been shown to maximize the coupling and enable efficient extraction of relativistic electron beam energy from a single passage through a tapered helical undulator. An oscillator configuration can further boost energy extraction above the single-pass limits and open the door toward very high average power THz sources. Embedding the undulator in an oscillator cavity is particularly useful in combination with high repetition rate electron sources, even if at reduced peak brightness, since recycling a fraction of the radiation as an intense seed can compensate for lower single-pass gain. In this paper, we investigate the efficiency scaling of a tapering-enhanced waveguide oscillator, showcasing its capability for frequency-tuning operation and high-efficiency operation at different wavelengths. Using a thermionic-driven beamline equipped with compression elements, numerical start-to-end simulation results indicate a 16% efficiency at 200 GHz and a 2.1% efficiency at 1.5 THz, resulting in kW-level average power out-coupled in radiation pulses with few hundred μ J energy and tens of MW peak power. Published by the American Physical Society 2024

Yang, Y. N. (ORCID:0009000849540151)↗
DOE OSTI2021

Bioresorbable Primary Battery Anodes Built on Core–Double-Shell Zinc Microparticle Networks

Bioresorbable implantable electronics require power sources that are also bioresorbable with controllable electrical output and lifetime. In this paper, we report a bioresorbable zinc primary battery anode filament based on a zinc microparticle (MP) network coated with chitosan and Al 2 O 3 double shells. When discharged in 0.9% NaCl saline, a Zn MP filament with a 0.17 × 2 mm 2 cross-sectional area exhibited a stable voltage output of 0.55 V at a current of 0.01 mA. Covered by chitosan and Al 2 O 3 double shells, the zinc MP filament exhibited a directional dissolution behavior with a tunable lifetime approximately linear to its length. A stable 200 h discharging time was achieved with a 15 mm Zn MP filament. The maximum output power was found to be 12 μW at 0.03 mA for one filament. The linearity relationship between the current output and the filament cross-sectional area suggested a facile strategy to raise the power output at constant discharging voltage. The filaments could also be connected in series and in parallel to boost its overall voltage and current output, demonstrating their excellent integration capability. Furthermore, this work presents a promising pathway toward bioresorbable transient batteries with controllable lifetime and power output, demonstrating a great potential for powering transient implantable biomedical devices.

25 ENERGY STORAGE↗
DOE OSTI2026

Ion-Specific Precipitation of Extractants Enables Rare-Earth Separation and Wastewater Remediation from Solvent Extraction of Critical Elements

The increasing demand for rare-earth elements (REEs) necessitates sustainable recovery strategies, particularly from secondary sources, such as electronic waste. Solvent extraction is the primary industrial method for REE separation; however, the unintentional dissolution of extractants into wastewater poses serious environmental risks, leading to organic contamination and process inefficiencies. Existing wastewater treatment methods struggle to remove these persistent pollutants, underscoring the need for innovative recovery approaches. Herein, we present a ligand-mediated precipitation strategy that simultaneously recovers REEs and removes dissolved extractants from solvent extraction wastewater. We show that residual extractants in the aqueous phase can selectively bind REEs, inducing their precipitation while leaving transition metals in solution. By integrating FTIR spectroscopy, EDS, XPS, EXAFS, and SAXS, we elucidate the mechanism of ion-specific precipitation and the local coordination environment of metal ions in the precipitate. Importantly, we demonstrate that the precipitated extractants can be efficiently recovered and reused, providing a closed-loop solution that enhances sustainability. Applying this method to leachates from samarium–cobalt (Sm–Co) and neodymium–iron–boron (NdFeB) mixed magnets, we achieve highly selective REE precipitation under mild conditions, demonstrating a scalable and cost-effective pathway for REE recovery, wastewater purification, and extractant recycling. In conclusion, by integrating element-specific ligand-mediated precipitation with extractant reuse, this work offers a transformative approach to REE separation that reduces the environmental impact while improving resource efficiency.

E-waste↗
DOE OSTI2014

SU-E-T-81: Comparison of Microdosimetric Quantities Calculated Using the Track Structure Monte Carlo Algorithms Geant4-DNA and NOREC

Purpose: Microdosimetric quantities, such as the lineal energy, have been shown to correlate with the biological response to radiation and the relative biological effect of different radiation types. Track-structure Monte Carlo simulations are an important tool for investigating these responses and for developing mechanistic models to explain them. However, some of the cross-sectional data used in these algorithms has large uncertainties; thus, it is important to investigate how the implementation of the different codes affects the quantities of interest. Methods: Two of the most widely-used publicly available track-structure Monte Carlo codes, Geant4-DNA and NOREC, were used generate electron tracks for two particle sources. One source was a mono-energetic parallel beam of electrons with energies from 5 to 500-keV, and the lineal energy for each track was calculated in 1-mm-spheres arranged in planar arrays at multiple distances from the source. The second source was mono-energetic, uniformly-distributed, and isotropic source, and the lineal energy was scored in a single 30-mm-sphere for energies between 300-eV and 5-keV. Results: The dose-mean lineal energy for the parallel-beam simulations almost all agreed within 5%. For the uniformly-distributed source, at the lowest energies there was strong agreement between the algorithms, but the Geant4-DNA simulations showed slightly more high-energy events for more energetic electrons, but the dose-mean lineal energy agreed to within 4% for all energies. Conclusion: While there were slight differences in the results between the codes, these were consistent with previous studies of the stopping power and angular scattering distributions. Importantly, the computation time for Geant4-DNA was larger than for NOREC, largely due to approximations used in the NOREC for energies below 10-eV. This study shows that these approximation does not have a major impact on the microdosimetry on the energy and length scales investigated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

High-brightness self-seeded X-ray free-electron laser covering the 3.5 keV to 14.6 keV range

A self-seeded X-ray free-electron laser (XFEL) is a promising approach to realize bright, fully coherent free-electron laser (FEL) sources in the hard X-ray domain that have been a long-standing issue with longitudinal coherence remaining challenging. Additionally, at the Pohang Accelerator Laboratory XFEL, we have demonstrated a hard X-ray self-seeded XFEL with a peak brightness of 3.2 × 10 35 photons s –1 mm –2 mrad –2 0.1% bandwidth (BW) –1 at 9.7 keV. The bandwidth (0.19 eV) is about 1/70 times as wide (close to the Fourier transform limit) and the peak spectral brightness is 40 times higher than in self-amplified spontaneous emission (SASE), with substantial improvements in the stability of self-seeding and noticeably suppressed pedestal effects. We could reach an excellent self-seeding performance at a photon energy of 3.5 keV (lowest) and 14.6 keV (highest) with the same stability as the 9.7 keV self-seeding. The bandwidth of the 14.6 keV seeded FEL was 0.32 eV, and the peak brightness was 1.3 × 10 35 photons s –1 mm –2 mrad –2 0.1%BW –1 . We show that the use of seeded FEL pulses with higher reproducibility and a cleaner spectrum results in serial femtosecond crystallography data of superior quality compared with data collected using SASE mode.

47 OTHER INSTRUMENTATION↗
DOE OSTI2014

Doping and electronic properties of GaAs grown by close-spaced vapor transport from powder sources for scalable III–V photovoltaics

We report the use of a simple close-spaced vapor transport technique for the growth of high-quality epitaxial GaAs films using potentially inexpensive GaAs powders as precursors. The free carrier type and density (10 16 to 10 19 cm –3 ) of the films were adjusted by addition of Te or Zn powder to the GaAs source powder. We show using photoelectrochemical and electron beam-induced current analyses that the minority carrier diffusion lengths of the n- and p-GaAs films reached ~3 μm and ~8 μm, respectively. Hall mobilities approach those achieved for GaAs grown by metal–organic chemical vapor deposition, 1000–4200 cm 2 V –1 s –1 for n-GaAs and 50–240 cm V –1 s –1 for p-GaAs depending on doping level. We conclude that the electronic quality of GaAs grown by close-spaced vapor transport is similar to that of GaAs made using conventional techniques and is thus sufficient for high-performance photovoltaic applications.

14 SOLAR ENERGY↗
DOE OSTI2024

Shock compression experiments using the DiPOLE 100-X laser on the high energy density instrument at the European x-ray free electron laser: Quantitative structural analysis of liquid Sn

X-ray free electron laser (XFEL) sources coupled to high-power laser systems offer an avenue to study the structural dynamics of materials at extreme pressures and temperatures. The recent commissioning of the DiPOLE 100-X laser on the high energy density (HED) instrument at the European XFEL represents the state-of-the-art in combining x-ray diffraction with laser compression, allowing for compressed materials to be probed in unprecedented detail. Here, we report quantitative structural measurements of molten Sn compressed to 85(5) GPa and ~3500 K. The capabilities of the HED instrument enable liquid density measurements with an uncertainty of ~1% at conditions which are extremely challenging to reach via static compression methods. We discuss best practices for conducting liquid diffraction dynamic compression experiments and the necessary intensity corrections which allow for accurate quantitative analysis. We also provide a polyimide ablation pressure vs input laser energy for the DiPOLE 100-X drive laser which will serve future users of the HED instrument.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

3D Conformal Printing and Photonic Sintering of High‐Performance Flexible Thermoelectric Films Using 2D Nanoplates

Abstract Flexible thermoelectric (TE) devices hold great promise for energy harvesting and cooling applications, with increasing significance to serve as perpetual power sources for flexible electronics and wearable devices. Despite unique and superior TE properties widely reported in nanocrystals, transforming these nanocrystals into flexible and functional forms remains a major challenge. Herein, demonstrated is a transformative 3D conformal aerosol jet printing and rapid photonic sintering process to print and sinter solution‐processed Bi 2 Te 2.7 Se 0.3 nanoplate inks onto virtually any flexible substrates. Within seconds of photonic sintering, the electrical conductivity of the printed film is dramatically improved from nonconductive to 2.7 × 10 4 S m −1 . The films demonstrate a room temperature power factor of 730 µW m −1 K −2 , which is among the highest values reported in flexible TE films. Additionally, the film shows negligible performance changes after 500 bending cycles. The highly scalable and low‐cost fabrication process paves the way for large‐scale manufacturing of flexible devices using a variety of high‐performing nanoparticle inks.

Saeidi‐Javash, Mortaza↗
DOE OSTI2024

Observation of Antiferroelectric Domain Walls in a Uniaxial Hyperferroelectric

Abstract Ferroelectric domain walls are a rich source of emergent electronic properties and unusual polar order. Recent studies show that the configuration of ferroelectric walls can go well beyond the conventional Ising‐type structure. Néel‐, Bloch‐, and vortex‐like polar patterns have been observed, displaying strong similarities with the spin textures at magnetic domain walls. Here, the discovery of antiferroelectric domain walls in the uniaxial ferroelectric Pb 5 Ge 3 O 11 is reported. Highly mobile domain walls with an alternating displacement of Pb atoms are resolved, resulting in a cyclic 180° flip of dipole direction within the wall. Density functional theory calculations show that Pb 5 Ge 3 O 11 is hyperferroelectric, allowing the system to overcome the depolarization fields that usually suppress the antiparallel ordering of dipoles along the longitudinal direction. Interestingly, the antiferroelectric walls observed under the electron beam are energetically more costly than basic head‐to‐head or tail‐to‐tail walls. The results suggest a new type of excited domain‐wall state, expanding previous studies on ferroelectric domain walls into the realm of antiferroic phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Experimental results from magnetized-jet experiments executed at the Jupiter Laser Facility

Recent experiments at the Jupiter Laser Facility investigated magnetization effects on collimated plasma jets. Laser-irradiated plastic-cone-targets produced collimated, millimeter-scale plasma flows as indicated by optical interferometry. Proton radiography of these jets showed no indication of strong, self-generated magnetic fields, suggesting a dominantly hydrodynamic collimating mechanism. Targets were placed in a custom-designed solenoid capable of generating field strengths up to 5 T. Proton radiographs of the well-characterized B-field, without a plasma jet, suggested an external source of trapped electrons that affects proton trajectories. The background magnetic field was aligned with the jet propagation direction, as is the case in many astrophysical systems. Optical interferometry showed that magnetization of the plasma results in disruption of the collimated flow and instead produces a hollow cavity. Furthermore, this result is a topic of ongoing investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗