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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 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

X-ray topography characterization of gallium nitride substrates for power device development

Gallium nitride substrates grown by the hydride vapor phase epitaxy (HVPE) method using a patterned growth process have been characterized by synchrotron monochromatic beam X-ray topography in the grazing incidence geometry. Images reveal a starkly heterogeneous distribution of dislocations with areas as large as 0 3 mm 2 containing threading dislocation densities below 10 3 cm -2 in between a grid of strain centers with higher threading dislocation densities (> 10 4 cm -2 ). Basal plane dislocation densities in these areas are as low as 104 cm -2 . By comparing the recorded images of dislocations with ray tracing simulations of expected dislocations in GaN, the Burgers vectors of the dislocations have been determined. The distribution of threading screw/mixed dislocations (TSDs/TMDs), threading edge dislocations (TEDs) and basal plane dislocations (BPDs) is discussed with implications for fabrication of power devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tuning Phase Purity in Chiral 2D Perovskites

The introduction of chiral organic spacers in low-dimensional metal-halide perovskites triggers chiroptical activity, which is appealing for spintronic applications. However, a comprehensive understanding of structure formation and the ability to control phase purity in such materials have yet to be developed. Herein, the impact of processing conditions on the phase purity, microstructure, and chiroptical properties of chiral 2D perovskites is explored. The anisotropic emergence of a 1D perovskite inside the 2D matrix and its dependence on the organic cation chirality, solvent, and thermal annealing conditions are shown. By controlling these parameters, the in-plane conductivity of the films is nearly doubled. Furthermore, it is demonstrated, for the first time, that solvent choice and the spatial configuration of the organic cation can have an impact on the residual lattice strain and the energetic disorder of the system. The fundamentals presented here can help to improve the film deposition methods for low-dimensional chiral perovskites, offering strategies to control phase purity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

In‐Plane Anisotropy in van der Waals NiTeSe Ternary Alloy

Abstract The anisotropic properties of materials profoundly influence their electronic, magnetic, optical, and mechanical behaviors and are critical for a wide range of applications. In this study, the anisotropic characteristics of Ni‐based van der Waals materials, specifically NiTe 2 and its alloy NiTeSe, utilizing a combination of comprehensive scanning tunneling microscopy (STM), angle‐resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations, are explored. Unlike 1T‐NiTe 2 , which exhibits trigonal in‐plane symmetry, the substitution of Te with Se in NiTe 2 (resulting in the NiTeSe alloy) induces a pronounced in‐plane anisotropy. This anisotropy is clear in the STM topographs, which reveal a distinct linear order of charge distribution. Corroborating these observations, ARPES measurements and DFT calculations reveal an anisotropic Fermi surface centered at the point, which is notably elongated along the k y direction, leading to directional variations in in‐plane carrier velocities. Consequently, the Fermi velocity is highest along the k x direction where the linear charge distribution aligns in real space and is lowest along the k y direction. These findings offer valuable insights into the tunability of anisotropic properties in ternary transition metal dichalcogenide systems, highlighting their potential applications in the development of anisotropic electronic and optoelectronic devices.

Chemistry↗
DOE OSTI2023

A short account of thermoelectric film characterization techniques

Thermoelectric films and periodic structures have particularly intriguing electrical and thermal transport features due to their low dimensionality. As a result, they have piqued the attention of researchers from across the spectrum of disciplines. Their applications span from cooling fast CPUs to providing energy for wearable devices. The progress in the techniques for synthesizing TE materials and fabricating thin films has facilitated the emergence of a flourishing research domain in the field of electrical and thermal transport at the nanoscale. Further, a significant proportion of contemporary electronic, opto-electronic, and solar energy components are composed of materials featuring numerous interfaces and nanoscale contacts. Consequently, it is imperative to explore the thermal energy transfer and charge carrier transport across the films with thickness dimensions in the nanometer range. The development of cutting-edge approaches for grasping complicated processes at the nanoscale is critical. This review provides a concise overview of the prevalent methodologies developed over the last two decades and employed for the characterization of the Seebeck coefficient and electrical and thermal conductivity of thermoelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Weibel-mediated collisionless shocks in laser-irradiated dense plasmas: Prevailing role of the electrons in generating the field fluctuations

We present a particle-in-cell simulation of the generation of a collisionless strong shock in a dense plasma driven by an ultra-intense, plane-wave laser pulse. A linear theory analysis, based on a multi-waterbag model of the particle distributions, highlights the role of the laser-heated electrons in triggering the Weibel-like instability causing shock formation. It is demonstrated that the return-current electrons play a major role in the instability development as well as in the determination of the saturated magnetic field. By contrast, the ions are found of minor importance in driving the instability and the magnetic field fluctuations responsible for their isotropization. Finally, we show that a Weibel-mediated shock can also be generated by a focused laser pulse of large enough spot size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Generation of selective single-mode guided waves by d 36 type piezoelectric wafer

In general, mixed modes and dispersion of guided wave occur at any excitation frequency, while single modes are needed for effective nondestructive evaluation of structures. In this work, we present an approach to generate a selective single-mode guided wave in plate-like structures by exploiting the unique directionality of the d 36 type piezoelectric wafer and the symmetry of fundamental guided wave modes. Specifically, we devise a unified fundamental shear horizontal (SH 0 ) wave/fundamental antisymmetric mode (A 0 ) wave directional transducer pair by attaching the d 36 type piezoelectric wafers back to back on the opposite sides of the plate to provide selective, directional single-mode guided waves for actuation and sensing. Originally, the d 36 -type piezoelectric wafer, poled and cut from the lead magnesium niobate-lead titanate crystal, produces a mixture of the in-plane SH 0 (symmetric) mode and out-of-plane A 0 (asymmetric) and S 0 (symmetric) modes. By applying the in-phase or out-of-phase applied electrical field to the coupled d 36 -type piezoelectric wafer pair, our devised approach generates selective single modes, SH 0 or A 0 , respectively, to propagate in the structure. We describe the theoretical development of our approach and conduct both numerical simulations and laboratory experiments for validations.

42 ENGINEERING↗
DOE OSTI2025

Development and characterization of a laser-gated, high resolution x-ray radiography platform for high energy density experiments using toroidally bent crystals

Bent crystal x-ray imagers are a well-established diagnostic tool to study high energy density (HED) objects by acquiring two-dimensional x-ray radiographs. Often, studying these HED objects requires very high spatial resolution, which is limited by astigmatism when using spherically bent crystals. By using toroidal-shaped crystals instead, astigmatism can be reduced and the overall spatial resolution of the instrument improved. Here, the development and characterization of a laser-gated x-ray radiography platform at the National Ignition Facility using a toroidal crystal is presented. This includes measurements of the spatial and temporal profile, which is determined by the x-ray source. In conclusion, to properly validate the reduced astigmatism, a new multi-plane grid approach was implemented, which, for the first time, allows a depth of field measurement, alignment verification and x-ray source size estimate in a single shot, demonstrating the current platform’s capability to provide sub-10 μm resolution over a 0.9 mm depth of field with a temporal resolution of 110 ps.

Crystal optics↗
DOE OSTI2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the-art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory, and many-body perturbation theory, within the plane-wave pseudopotential and projector-augmented-wave approaches. Quantum ESPRESSO owes its popularity to the wide variety of properties and processes it allows to simulate, to its performance on an increasingly broad array of hardware architectures, and to a community of researchers that rely on its capabilities as a core open-source development platform to implement their ideas. In this paper we describe recent extensions and improvements, covering new methodologies and property calculators, improved parallelization, code modularization, and extended interoperability both within the distribution and with external software.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Flexoinduced ferroelectricity in low-dimensional transition metal dichalcogenides

We developed a Landau-type theory for the description of polar phenomena in low-dimensional transition metal dichalcogenides (TMDs), specifically exploring the flexoelectric origin of the polarization induced by a spontaneous bending and by inversion symmetry breaking due to the interactions with substrate. We consider the appearance of the spontaneous out-of-plane polarization due to the flexoelectric coupling with the strain gradient of the spontaneous surface rippling and surface-induced piezoelectricity. Additionally, performed calculations proved that the out-of-plane spontaneous polarization, originating from the flexoelectric effect in a rippled TMD, is bistable and reversible by a nonuniform electric field. In contrast, the spontaneous polarization induced by a misfit strain and symmetry-sensitive surface-induced piezoelectric coupling, cannot be reversed by an external electric field. Special attention is paid to the spectral analysis of the linear dielectric susceptibility and gain factor, which enhancement is critically important for the observation of the polar phenomena in low-dimensional TMDs by the surface-enhanced vibrational spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

SU-F-303-02: Achieving 4D MRI in Regular Breathing Cycle with Extended Acquisition Time of Dynamic MR Images

Purpose: The purpose of this study is to develop a technique to obtain four-dimensional (4D) magnetic resonance (MR) images that are more representative of a patient’s typical breathing cycle by utilizing an extended acquisition time while minimizing the image artifacts. Methods: The 4D MR data were acquired with the balanced steady state free precession in two-dimensional sagittal plane of view. Each slice was acquired repeatedly for about 15 s, thereby obtaining multiple images at each of the 10 phases in the respiratory cycle. This improves the probability that at least one of the images were acquired at the desired phase during a regular breathing cycle. To create optimal 4D MR images, an iterative approach was used to identify the set of images that yielded the highest slice-to-slice similarity. To assess the effectiveness of the approach, the data set was truncated into periods of 7 s (50 time points), 11 s (75 time points) and the full 15 s (100 time points). The 4D MR images were then sorted with data of the three different acquisition periods for comparison. Results: In general, the 4D MR images sorted using data from longer acquisition periods showed less mismatched artifacts. In addition, the normalized cross correlation (NCC) between slices of a 4D volume increases with increased acquisition period. The average NCC was 0.791 from the 7 s period, 0.794 from the 11 s period and 0.796 from the 15 s period. Conclusion: Our preliminary study showed that extending the acquisition time with the proposed sorting technique can improve image quality and reduce artifact presence in the 4D MR images. Data acquisition over two breathing cycles is a good trade-off between artifact reduction and scan time. This research was partially funded by the the Center for Radiation Oncology Research from UT MD Anderson Cancer Center.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-IeP1-01: A Novel MRI Post-Processing Algorithm for Visualization of the Prostate LDR Brachytherapy Seeds and Calcifications Based On B0 Field Inhomogeneity Correction and Hough Transform

Purpose: This study aims at developing an MRI-only workflow for post-implant dosimetry of the prostate LDR brachytherapy seeds. The specific goal here is to develop a post-processing algorithm to produce positive contrast for the seeds and prostatic calcifications and differentiate between them on MR images. Methods: An agar-based phantom incorporating four dummy seeds (I-125) and five calcifications of different sizes (from sheep cortical bone) was constructed. Seeds were placed arbitrarily in the coronal plane. The phantom was scanned with 3T Philips Achieva MR scanner using an 8-channel head coil array. Multi-echo turbo spin echo (ME-TSE) and multi-echo gradient recalled echo (ME-GRE) sequences were acquired. Due to minimal susceptibility artifacts around seeds, ME-GRE sequence (flip angle=15; TR/TE=20/2.3/2.3; resolution=0.7×0.7×2mm3) was further processed.The induced field inhomogeneity due to the presence of titaniumencapsulated seeds was corrected using a B0 field map. B0 map was calculated using the ME-GRE sequence by calculating the phase difference at two different echo times. Initially, the product of the first echo and B0 map was calculated. The features corresponding to the seeds were then extracted in three steps: 1) the edge pixels were isolated using “Prewitt” operator; 2) the Hough transform was employed to detect ellipses approximately matching the dimensions of the seeds and 3) at the position and orientation of the detected ellipses an ellipse was drawn on the B0-corrected image. Results: The proposed B0-correction process produced positive contrast for the seeds and calcifications. The Hough transform based on Prewitt edge operator successfully identified all the seeds according to their ellipsoidal shape and dimensions in the edge image. Conclusion: The proposed post-processing algorithm successfully visualized the seeds and calcifications with positive contrast and differentiates between them according to their shapes. Further assessments on more realistic phantoms and patient study are required to validate the outcome.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Automatic Qubit Characterization and Gate Optimization with QubiC

As the size and complexity of a quantum computer increases, quantum bit (qubit) characterization and gate optimization become complex and time-consuming tasks. Current calibration techniques require complicated and verbose measurements to tune up qubits and gates, which cannot easily expand to the large-scale quantum systems. We develop a concise and automatic calibration protocol to characterize qubits and optimize gates using QubiC, which is an open source FPGA (field-programmable gate array) based control and measurement system for superconducting quantum information processors. We propose multi-dimensional loss-based optimization of single-qubit gates and full XY-plane measurement method for the two-qubit CNOT gate calibration. We demonstrate the QubiC automatic calibration protocols are capable of delivering high-fidelity gates on the state-of-the-art transmon-type processor operating at the Advanced Quantum Testbed at Lawrence Berkeley National Laboratory. Finally, the single-qubit and two-qubit Clifford gate infidelities measured by randomized benchmarking are of 4.9(1.1) × 10 -4 and 1.4(3) × 10 -2 , respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

60 Microlensing Events from the Three Years of Zwicky Transient Facility Phase One

Abstract Microlensing events have historically been discovered throughout the Galactic bulge and plane by surveys designed solely for that purpose. We conduct the first multiyear search for microlensing events on the Zwicky Transient Facility (ZTF), an all-sky optical synoptic survey that observes the entire visible northern sky every few nights. We discover 60 high-quality microlensing events in the 3 yr of ZTF-I using the bulk lightcurves in the ZTF Public Data Release 5.19 of our events are found outside of the Galactic plane (∣ b ∣ ≥ 10°), nearly doubling the number of previously discovered events in the stellar halo from surveys pointed toward the Magellanic Clouds and the Andromeda galaxy. We also record 1558 ongoing candidate events as potential microlensing that can continue to be observed by ZTF-II for identification. The scalable and computationally efficient methods developed in this work can be applied to future synoptic surveys, such as the Vera C. Rubin Observatory’s Legacy Survey of Space and Time and the Nancy Grace Roman Space Telescope, as they attempt to find microlensing events in even larger and deeper data sets.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

SU-G-JeP3-01: A Method to Quantify Lung SBRT Target Localization Accuracy Based On Digitally Reconstructed Fluoroscopy

Purpose: To develop a methodology based on digitally-reconstructed-fluoroscopy (DRF) to quantitatively assess target localization accuracy of lung SBRT, and to evaluate using both a dynamic digital phantom and a patient dataset. Methods: For each treatment field, a 10-phase DRF is generated based on the planning 4DCT. Each frame is pre-processed with a morphological top-hat filter, and corresponding beam apertures are projected to each detector plane. A template-matching algorithm based on cross-correlation is used to detect the tumor location in each frame. Tumor motion relative beam aperture is extracted in the superior-inferior direction based on each frame’s impulse response to the template, and the mean tumor position (MTP) is calculated as the average tumor displacement. The DRF template coordinates are then transferred to the corresponding MV-cine dataset, which is retrospectively filtered as above. The treatment MTP is calculated within each field’s projection space, relative to the DRF-defined template. The field’s localization error is defined as the difference between the DRF-derived-MTP (planning) and the MV-cine-derived-MTP (delivery). A dynamic digital phantom was used to assess the algorithm’s ability to detect intra-fractional changes in patient alignment, by simulating different spatial variations in the MV-cine and calculating the corresponding change in MTP. Inter-and-intra-fractional variation, IGRT accuracy, and filtering effects were investigated on a patient dataset. Results: Phantom results demonstrated a high accuracy in detecting both translational and rotational variation. The lowest localization error of the patient dataset was achieved at each fraction’s first field (mean=0.38mm), with Fx3 demonstrating a particularly strong correlation between intra-fractional motion-caused localization error and treatment progress. Filtering significantly improved tracking visibility in both the DRF and MV-cine images. Conclusion: We have developed and evaluated a methodology to quantify lung SBRT target localization accuracy based on digitally-reconstructed-fluoroscopy. Our approach may be useful in potentially reducing treatment margins to optimize lung SBRT outcomes. R01-184173.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Measurement of Interfacial Fracture Toughness of Surface Coatings Using Pulsed-Laser-Induced Ultrasonic Waves

This research develops a new technique for the measurement of interfacial fracture toughness of films/surface coatings using laser-induced ultrasonic waves. Using pulsed laser ablation on the bottom substrate surface, strong stress waves are generated leading to interfacial fractures and coating delamination. Simultaneously, a laser ultrasonic interferometer is used to measure the normal (out-of-plane) displacement of the top surface coating in order to detect coating delamination in a non-destructive manner. We can thus determine the critical laser energy for delamination, yielding the critical stress (that is, the interfacial strength). Subsequently, to examine the interfacial fracture toughness, additional pulsed laser irradiation is applied to a pre-delaminated specimen to show that the delamination area expands. This type of interfacial crack growth can be visualized using laser ultrasonic scanning. Furthermore, the calculation of elastic wave propagation was carried out using a finite-difference time-domain method) in order to accurately estimate the interfacial stress field. In this calculation, the stress distribution around the initial delamination is calculated to obtain the stress intensity factor. Based on the experimental and computational results, interfacial fracture toughness can be quantitatively evaluated. Since this technique relies on a two-laser system in a non-contact approach, it may be useful for a quantitative evaluation of adhesion/bonding quality (including both interfacial fracture strength and toughness) in various environments.

42 ENGINEERING↗
DOE OSTI2023

Dislocation loop bias and void swelling in irradiated α-iron from mesoscale and atomistic simulations

Abstract Dislocation loops are ubiquitous in irradiated materials, and dislocation loop bias plays a critical role in void swelling. However, due to complicated interactions between dislocation loops and point defects, it is challenging to evaluate the bias factors of dislocation loops. Here, we determine the bias of sessile < 100 > loops in α-iron using a recently developed atomistic approach based on the lifetime of point defects. We establish a mechanistic understanding of the loop interaction based on the diffusion tendency of point defects near the loop core region. Mobile self-interstitial atoms tend to be absorbed from the edge of the loop, and a trapping region perpendicular to the habit plane of the loop exists. The dislocation loop bias is found to be substantially lower than those of straight dislocations in α-iron and should be included in swelling rate estimates. With the obtained sink strength and bias values, agreement is achieved with experimental results for both absolute values and temperature dependence.

Yu, Ziang↗
DOE OSTI2024

High-order harmonics and the reverse of the squaring up process in the triangular-lattice magnet HoPdAl 4 ⁢Ge 2

We uncover high-order harmonics and the reverse of the squaring-up process, in terms of analyzing the evolution of magnetic orders in a centrosymmetric layered triangular-lattice magnet HoPdAl 4 ⁢Ge 2 , based on a detailed study of the crystal structure, magnetic susceptibility, magnetization, heat capacity, and magnetic structure. Temperature dependencies of magnetic susceptibility and heat capacity show two magnetic transitions at T N = 10.5 K and T t = 5.5 K. Below T N , Ho 3+ spins order antiferromagnetically as a transverse spin-density wave with the propagation vector k 1 = (001.5 – δ) with δ ≈ 0.18. Upon further cooling through T t , the high-order harmonics with k n = (001.5 – nδ), n = 3, 5, 7 develop, suggesting a squaring-up process. It is surprising that the squaring-up process does not continue down to 0 K but reverses the trend below 3 K. Magnetic-field-induced metastable transitions were observed in M⁡(H) curves with the fields applied both parallel and perpendicular to the triangular-lattice plane. Neutron-diffraction results suggest that the magnetization process in HoPdAl 4 ⁢Ge 2 involves the conversion of k n = (001.5 – n⁢δ) with n = 1, 3, 5, 7, to a ferromagnetic k F = (000) component. It is worth noting that the already weak seventh harmonic magnetic peak is enhanced by applying a small magnetic field in the ab plane at 1.5 K or warming up to 3 K, accompanied by a slight decrease of δ.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗