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At least 271 records · Page 15

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DOE OSTI2017

Debye–Waller coefficient of heavily deformed nanocrystalline iron

Synchrotron radiation X-ray diffraction (XRD) patterns from an extensively ball-milled iron alloy powder were collected at 100, 200 and 300 K. The results were analysed together with those using extended X-ray absorption fine structure, measured on the same sample at liquid nitrogen temperature (77 K) and at room temperature (300 K), to assess the contribution of static disorder to the Debye–Waller coefficient ( B iso ). Both techniques give an increase of ~20% with respect to bulk reference iron, a noticeably smaller difference than reported by most of the literature for similar systems. Besides good quality XRD patterns, proper consideration of the temperature diffuse scattering seems to be the key to accurate values of the Debye–Waller coefficient. Molecular dynamics simulations of nanocrystalline iron aggregates, mapped on the evidence provided by XRD in terms of domain size distribution, shed light on the origin of the observed B iso increase. The main contribution to the static disorder is given by the grain boundary, while line and point defects have a much smaller effect.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Precision Projector Laboratory: Detector Characterization with an Astronomical Emulation Testbed

As astronomical observations benefit from improved sensitivity, the effectiveness of scientific programs is becoming limited by systematics that often originate in poorly understood image sensor behavior. Traditional, bottom-up detector characterization methods provide one way to model underlying detector physics, and generate ever more faithful numerical simulations, but this approach is vulnerable to preconceptions and over-simplification. The alternative top-down approach is laboratory emulation, which enables observation, calibration, and analysis scenarios to be tested without relying on a complete understanding of the underlying physics. This complements detector characterization and simulation efforts by testing their validity. We describe a laboratory facility and experimental testbed that supports the emulation of a wide range of mission concepts such as gravitational weak lensing measurements by WFIRST and high precision spectrophotometry of transiting exoplanets by JWST. An Offner relay projects readily customizable "scenes" (e.g. stars, galaxies, spectra) with very low optical aberration over the full area of a typical optical or near infrared image sensor. f/8 and slower focal ratios may be selected, spanning those of most proposed space missions and approximating the point spread function (PSF) size of seeing limited ground based surveys. Diffraction limited PSFs are projected over a wide field of view and wavelength range to deliver highly predictable image patterns down to sub-pixel scales with stable intensity and fine motion control. The testbed enables realistic validation of detector performance on science-like images, which aids mission design and survey strategy, as well as targeted investigations of various detector effects.

Seshadri, Suresh↗

DOE OSTI2015

Formation of nanotwin networks during high-temperature crystallization of amorphous germanium

Germanium is an extremely important material used for numerous functional applications in many fields of nanotechnology. In this paper, we study the crystallization of amorphous Ge using atomistic simulations of critical nano-metric nuclei at high temperatures. We find that crystallization occurs by the recurrent transfer of atoms via a diffusive process from the amorphous phase into suitably-oriented crystalline layers. We accompany our simulations with a comprehensive thermodynamic and kinetic analysis of the growth process, which explains the energy balance and the interfacial growth velocities governing grain growth. For the <111> crystallographic orientation, we find a degenerate atomic rearrangement process, with two zero-energy modes corresponding to a perfect crystalline structure and the formation of a Σ3 twin boundary. Continued growth in this direction results in the development a twin network, in contrast with all other growth orientations, where the crystal grows defect-free. This particular mechanism of crystallization from amorphous phases is also observed during solid-phase epitaxial growth of <111> semiconductor crystals, where growth is restrained to one dimension. Lastly, we calculate the equivalent X-ray diffraction pattern of the obtained nanotwin networks, providing grounds for experimental validation.

36 MATERIALS SCIENCE↗

NASA NTRS2005

Reconfigurable Antennas for High Data Rate Multi-beam Communication Systems

High-speed (2-100 Mb/sec) wireless data communication - whether land- or satellite-based - faces a major challenge: high error rates caused by interference and unpredictable environments. A planar antenna system that can be reconfigured to respond to changing conditions has the potential to dramatically improve data throughput and system reliability. Moreover, new planar antenna designs that reduce array size, weight, and cost can have a significant impact on terrestrial and satellite communication system performance. This research developed new individually-reconfigurable planar antenna array elements that can be adjusted to provide multiple beams while providing increased scan angles and higher aperture efficiency than traditional diffraction-limited arrays. These new elements are microstrip spiral antennas with specialized tuning mechanisms that provide adjustable radiation patterns. We anticipate that these new elements can be used in both large and small arrays for inter-satellite communication as well as tracking of multiple mobile surface-based units. Our work has developed both theoretical descriptions as well as experimental prototypes of the antennas in both single element and array embodiments. The technical summary of the results of this work is divided into six sections: A. Cavity model for analysis and design of pattern reconfigurable antennas; B. Performance of antenna in array configurations for broadside and endfire operation; C. Performance of antenna in array configurations for beam scanning operation; D. Simulation of antennas in infinite phased arrays; E. Demonstration of antenna with commercially-available RF MEMS switches; F. Design of antenna MEMS switch combinations for direct simultaneous fabrication.

Bernhard, Jennifer T.↗

NASA NTRS2013

Parasitic Interference in Nulling Interferometry

Nulling interferometry aims to detect faint objects close to bright stars. Its principle is to produce a destructive interference along the line of sight so that the stellar flux is rejected, while the flux of the off-axis source can be transmitted. In practice, various instrumental perturbations can degrade the nulling performance. Any imperfection in phase, amplitude or polarization produces a spurious flux that leaks to the interferometer output and corrupts the transmitted off-axis flux. One of these instrumental perturbations is the crosstalk phenomenon, which occurs because of multiple parasitic reflections inside transmitting optics, and/or diffraction effects related to beam propagation along finite size optics. It can include a crosstalk of a beam with itself, and a mutual crosstalk between different beams. This can create a parasitic interference pattern, which degrades the intrinsic transmission map - or intensity response - of the interferometer. In this context, we describe how this instrumental effect impairs the performance of a Bracewell interferometer. A simple formalism is developed to derive the corresponding modified intensity response of the interferometer, as a function of the two parameters of interest: the crosstalk level (or contamination rate) and the phase shift between the primary and secondary - parasitic - beams. We then apply our mathematical approach to a few scientific cases, both analytically and using the GENIESIM simulation software, adapted to handle coherent crosstalk. Our results show that a coherent crosstalk level of about 1 per cent implies a 20 per cent drop of the signal-to-noise ratio at most. Careful attention should thus be paid to reduce the crosstalk level inside an interferometric instrument and ensure an instrumental stability that provides the necessary sensitivity through calibration procedures.

circumstellar matter↗

DOE OSTI2022

Accurate quantification of lattice temperature dynamics from ultrafast electron diffraction of single-crystal films using dynamical scattering simulations

In ultrafast electron diffraction (UED) experiments, accurate retrieval of time-resolved structural parameters, such as atomic coordinates and thermal displacement parameters, requires an accurate scattering model. Unfortunately, kinematical models are often inaccurate even for relativistic electron probes, especially for dense, oriented single crystals where strong channeling and multiple scattering effects are present. This article introduces and demonstrates dynamical scattering models tailored for quantitative analysis of UED experiments performed on single-crystal films. As a case study, we examine ultrafast laser heating of single-crystal gold films. Comparison of kinematical and dynamical models reveals the strong effects of dynamical scattering within nm-scale films and their dependence on sample topography and probe kinetic energy. Applying to UED experiments on an 11 nm thick film using 750 keV electron probe pulses, the dynamical models provide a tenfold improvement over a comparable kinematical model in matching the measured UED patterns. Also, the retrieved lattice temperature rise is in very good agreement with predictions based on previously measured optical constants of gold, whereas fitting the Debye–Waller factor retrieves values that are more than three times lower. Altogether, these results show the importance of a dynamical scattering theory for quantitative analysis of UED and demonstrate models that can be practically applied to single-crystal materials and heterostructures.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Diffraction analysis of frequency selective reflector antennas

In this paper, a unified computational technique is presented which allows the incorporation of the curved frequency-selective surface (FSS) geometry in the computation of the reflector antenna radiation pattern. The scattered fields from an illuminated FSS reflector are formalized using Huygens' principle in such a way that the 'reflecting' and the 'transparent' FSS subreflector cases are treated identically and the thickness of the FSS subreflector remains arbitrary. The analysis utilizes local surface coordinates to describe the reflection/transmission matrices of the FSS subreflector where it is assumed that these matrices are available. In most cases one may use the local tangent plane for approximating the plane of the FSS in the local coordinate surface of the reflector. The paper demonstrates how the local curved coordinate system can be introduced in the diffraction modeling of FSS reflectors and its importance in accurately predicting the side-lobe and crosspolarization levels. Results of numerical simulations are presented for several FSS subreflector configurations.

Rahmat-Samii, Yahya↗

NASA NTRS2001

CTE Measurements of Carbon Fibers in ESEM

The strong appeal of carbon fiber reinforced ceramic matrix and carbon-carbon composites arises from their promising high temperature performance within laboratory-simulated nozzle, leading edge and combustor environments. The main drawback in these systems are two fold; namely oxidation affinity and CTE mismatch. To date the emphasis has been on axial CTE mismatch with the push on estimating (component) laminate level data. However, in heterogeneous and anisotropic systems, all failure mechanisms are at micro or nano scales. This paper will report plans and progress on single carbon fibers efforts in order to develop its temperature dependent, anisotropic thermophysical and thermomechanical properties using combination of x-ray spectroscopy and environmental scanning electron microscopy to capture circumferential expansion from 20-900 C in within the SEM chamber. Surface roughness measurements were also determined. Crystallinity was also determined by the quality of the electron diffraction (ED) patterns.

Effinger, Michael↗

DOE OSTI2025

Synthesis and characterization of electron beam irradiation-induced damage in polycrystalline metal thin films

High-energy physics research, industrial sterilizing, and material processing depend extensively on electron beam accelerators. Exit windows are crucial components of such electron accelerator systems, maintaining vacuum integrity inside the machine while providing mechanical strength, thermal stability, and radiation resistance at the beam-target interface. In this study, thin metallic films of Ni, Ti, Cr, and V were explored for use in electron beam exit windows, and their properties were compared with the properties of their bulk counterparts. Simulation results of metal foils predicted Ti to exhibit less beam power dissipation compared to Ni. However, Ni possesses superior mechanical and structural properties compared to Ti. The performance of these films under electron beam irradiation was examined by depositing thin layers of these films on silicon and metallic substrates using magnetron sputtering and exposing them to e-beam irradiation in a controlled setup. The deposited films were subjected to a dose of approximately 66 kGy at a beam energy of 10 MeV and characterized prior to and postexposure to the beam using field emission scanning electron microscopy, atomic force microscopy, x-ray diffraction (XRD), and nanoindentation. Particular emphasis was given to characteristics like the grain structure, surface morphology, dislocation density, and hardness. XRD patterns revealed irradiation-induced changes in peak intensities, while the crystallinity remained largely unchanged. Nanoindentation results showed that the pristine and irradiated Ti and Ni films were twice as hard when compared to bulk Ti and Ni samples, regardless of the substrate type used (Si or bulk Ti, or Ni). These results emphasize the superior mechanical properties of thin metal films compared to their bulk counterparts. In conclusion, this study advances the optimization of thin film materials for robust and efficient e-beam applications, ensuring improved durability and operational reliability.

AFM↗

DOE OSTI2016

The effect of diameter ratio between transducers and reactor in sonication-assisted synthesis of Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3} nanoparticles

This paper describes the particle size characterization of mechanically alloyed Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3} prepared with the aid of a high-power ultrasonic destruction. Analytical-grade BaCO{sub 3}, TiO{sub 2} and SrCO{sub 3} with a purity greater than 99 wt.% were used as precursors for Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3}. The mechanically powders were respectively sintered at 1200 °C for 3 hours to form crystalline powders. This work is aimed at studying the effect of diameter ratio between reactor and transducer of a high power sonicator on the Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3} nanoparticles formation. The presence of a single phase of the two materials was confirmed by X-Ray Diffraction (XRD). The concentration of the particles in demineralized water was 3.0 g / 100 mL which become the object of 3 hours ultrasonic destruction subjected to the application of transducer in which the ratio between the diameter of the reactor and the transducer (D/d) was fixed at 1.4, 1.6 and 1.8 respectively. It was found that the mean particle size before the ultrasonic destruction was 538 nm for Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and 480 nm for Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3}. With D/d of 1.8, the mean particle size of the two materials was found to decrease drastically to 38 nm and 24 nm, respectively. These mean particle sizes were respectively comparable with that of the crystallite size of the particles derived using the Whole Powder Pattern Modelling (WPPM) from which the mean crystallite size of 22 nm for Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and 14 nm for Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3} were obtained. It is then confirmed single nanocrystallite Ba{sub 0.7}Sr{sub 0.3}TiO{sub 3} and Ba{sub 0.3}Sr{sub 0.7}TiO{sub 3} particles were already achieved. We can conclude that the ultrasonic destruction to mechanically milled crystalline particles would be one of an effective way to produce nanoparticles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2026

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

DOE OSTI2024

Skyrmion lattice formation and destruction mechanisms probed with TR-SANS

Magnetic skyrmions are topologically protected, nanoscale whirls of the spin configuration that tend to form hexagonally ordered arrays. As a topologically non-trivial structure, the nucleation and annihilation of the skyrmion, as well as the interaction between skyrmions, varies from conventional magnetic systems. Recent works have suggested that the ordering kinetics in these materials occur over millisecond or longer timescales, which is unusually slow for magnetic dynamics. The current work investigates the skyrmion ordering kinetics, particularly during lattice formation and destruction, using time-resolved small angle neutron scattering (TR-SANS). Evaluating the time-resolved structure and intensity of the neutron diffraction pattern reveals the evolving real-space structure of the skyrmion lattice and the timeframe of the formation. Measurements were performed on three prototypical skyrmion materials: MnSi, (Fe,Co)Si, and Cu 2 OSeO 3 . To probe lattice formation and destruction kinetics, the systems were prepared in the stable skyrmion state, and then a square-wave magnetic field modulation was applied. The measurements show that the skyrmions quickly form ordered domains, with a significant distribution in lattice parameters, which then converge to the final structure; the results confirm the slow kinetics, with formation times between 10 ms and 99 ms. Comparisons are made between the measured formation times and the fundamental material properties, suggesting the ordering temperature, saturation magnetization and magnetocrystalline anisotropy may be driving the timeframes. Micromagnetic simulations were also performed and support a scaling of the kinetics with sample volume, a behavior which is caused by the reconciling of misaligned domains.

Liyanage, W. L. N. C.↗

DOE OSTI2015

Improving optical performance of concentrator cells by means of a deposited nanopattern layer

Multijunction solar cells (MJSC) use anti-reflective coatings (ARC) to minimize Fresnel reflection losses for a family of light incidence angles. These coatings adapt the refractive index of the cell to that of the surrounding medium. Patterns with sizes in the range of the light wavelength can be used to further reduce reflections through diffraction. Transparent nanopatterns with a gradual profile, called moth-eye nanostructures, can adapt the refractive index of the optical interfaces (often with n∼1.5) used to encapsulate concentrator solar cells to that of the air (n{sub air}∼1). Here we show the effect of a nanometric moth-eye ARC with a round motif deposited on commercial MJSC that achieves short-circuit current (I{sub SC}) gains greater than 2% at normal incidence and even higher in the case of tilted illumination. In this work, MJSC with different moth-eye ARC are characterized under quantum efficiency (QE) as well as under concentrated illumination I-V in order to assess their potential. Simulations based on coupled wave analysis (RCWA) are used to fit the experimental results with successful results.

14 SOLAR ENERGY↗

DOE OSTI2020

In situ measurement and modelling of the growth and length scale of twins in α -uranium

Twinning is an important deformation mechanism in crystalline materials. Twins nucleate, then grow, forming a discrete pattern of deformation bands with a certain thickness. The mechanism for twin growth is not completely understood. We present a simple phase field model which captures the physics of twin growth and reproduces the details observed during in situ electron backscatter diffraction experiments on α-uranium. The interaction between residual dislocations at twin interfaces and mobile dislocations in untwinned regions increases the stress needed for twin growth. This is described by a nonlocal term in the proposed constitutive equations: the nucleation stress of a twin increases proportionally to the twin phase field in a neighborhood. Competition between slip and twinning favors the nucleation of a new twin rather than the growth of a preexisting twin. The phase field model is coupled with a crystal plasticity finite element solver that includes the plastic deformation due to twinning. Simulations are able to reproduce the number of twins and their thicknesses as a function of the strain observed during in situ electron backscatter diffraction experiments. The stress-strain curve is also reproduced. This comparison allows the values of the nucleation stress and the interaction strength between residual and mobile dislocations to be found. It also gives an estimation of the density of residual dislocations that is consistent with the observed twin thickness. Finally, this model can be applied to understand microstructural effects in materials using twinning as a strengthening mechanism.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Microscopic piezoelectric behavior of clamped and membrane (001) PMN-30PT thin films

Bulk single-crystal relaxor-ferroelectrics, like Pb(Mg 1/3 Nb 2/3 )O- 3 -PbTiO 3 (PMN-PT), are widely known for their large piezoelectricity. This is attributed to polarization rotation, which is facilitated by the presence of various crystal symmetries for compositions near a morphotropic phase boundary. Relaxor-ferroelectric thin films, which are necessary for low-voltage applications, suffer a reduction in their piezoelectric response due to clamping by the passive substrate. To understand the microscopic behavior of this adverse phenomenon, we employ the AC electric field driven in-operando synchrotron x-ray diffraction on patterned device structures to investigate the piezoelectric domain behavior under an electric field for both a clamped (001) PMN-PT thin film on Si and a (001) PMN-PT membrane released from its substrate. In the clamped film, the substrate inhibits the field-induced rhombohedral (R) to tetragonal (T) phase transition resulting in a reversible R to Monoclinic (M) transition with a reduced longitudinal piezoelectric coefficient d 33 < 100 pm/V. Releasing the film from the substrate results in recovery of the R to T transition and results in a d 33 > 1000 pm/V. Here, using diffraction with spatial mapping, we find that lateral constraints imposed by the boundary between the active and inactive materials also inhibit the R to T transition. Phase-field calculations on both clamped and released PMN-PT thin films simulate our experimental findings. Resolving the suppression of thin film piezoelectric response is critical to their application in piezo-driven technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2021

PhaseGAN: a deep-learning phase-retrieval approach for unpaired datasets

Phase retrieval approaches based on deep learning (DL) provide a framework to obtain phase information from an intensity hologram or diffraction pattern in a robust manner and in real-time. However, current DL architectures applied to the phase problem rely on i) paired datasets, i. e., they arc only applicable when a satisfactory solution of the phase problem has been found, and ii) the fact that most of them ignore the physics of the imaging process. Here, we present PhaseGAN, a new DL approach based on Generative Adversarial Networks, which allows the use of unpaired datasets and includes the physics of image formation. The performance of our approach is enhanced by including the image formation physics and a novel Fourier loss function, providing phase reconstructions when conventional phase retrieval algorithms fail, such as ultra-fast experiments. Thus, PhaseGAN offers the opportunity to address the phase problem in real-time when no phase reconstructions but good simulations or data from other experiments are available.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Hydrogen Bonding in Amorphous Indomethacin

Amorphous Indomethacin has enhanced bioavailability over its crystalline forms, yet amorphous forms can still possess a wide variety of structures. Here, Empirical Potential Structure Refinement (EPSR) has been used to provide accurate molecular models on the structure of five different amorphous Indomethacin samples, that are consistent with their high-energy X-ray diffraction patterns. It is found that the majority of molecules in amorphous Indomethacin are non-bonded or bonded to one neighboring molecule via a single hydrogen bond, in contrast to the doubly bonded dimers found in the crystalline state. The EPSR models further indicate a substantial variation in hydrogen bonding between different amorphous forms, leading to a diversity of chain structures not found in any known crystal structures. The majority of hydrogen bonds are associated with the carboxylic acid group, although a significant number of amide hydrogen bonding interactions are also found in the models. Evidence of some dipole–dipole interactions are also observed in the more structurally ordered models. The results are consistent with a distribution of Z-isomer intramolecular type conformations in the more disordered structures, that distort when stronger intermolecular hydrogen bonding occurs. The findings are supported by 1H and 2H NMR studies of the hydrogen bond dynamics in amorphous Indomethacin.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multibeam Electron Diffraction

One of the primary uses for transmission electron microscopy (TEM) is to measure diffraction pattern images in order to determine a crystal structure and orientation. In nanobeam electron diffraction (NBED), we scan a moderately converged electron probe over the sample to acquire thousands or even millions of sequential diffraction images, a technique that is especially appropriate for polycrystalline samples. However, due to the large Ewald sphere of TEM, excitation of Bragg peaks can be extremely sensitive to sample tilt, varying strongly for even a few degrees of sample tilt for crystalline samples. In this paper, we present multibeam electron diffraction (MBED), where multiple probe-forming apertures are used to create multiple scanning transmission electron microscopy (STEM) probes, all of which interact with the sample simultaneously. We detail designs for MBED experiments, and a method for using a focused ion beam to produce MBED apertures. We show the efficacy of the MBED technique for crystalline orientation mapping using both simulations and proof-of-principle experiments. We also show how the angular information in MBED can be used to perform 3D tomographic reconstruction of samples without needing to tilt or scan the sample multiple times. Finally, we also discuss future opportunities for the MBED method.

47 OTHER INSTRUMENTATION↗