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At least 451 records · Page 25

Particle data reduction in Japan

The characterization of atomized particles generated by various atomizer and the mechanics of their evaporation and combustion processes were studied. The need existed for visualizing the internal structure of flames including evaporation and combustion processes as well as for a better way of understanding spray particle generation mechanisms and internal structures. A particle sizer based on Fraunhofer diffraction for detecting particle size and in-line Fraunhofer holograms for observation of local spray particles were used. A novel visualizing technique based on Computer Technology was developed and is discussed.

Nakayama, Mitsushige↗

Experiments on the applicability of MAE techniques for predicting sound diffraction by irregular terrains

The sound field diffracted by a single smooth hill of finite impedance is studied both analytically, within the context of the theory of Matched Asymptotic Expansions (MAE), and experimentally, under laboratory scale modeling conditions. Special attention is given to the sound field on the diffracting surface and throughout the transition region between the illuminated and the shadow zones. The MAE theory yields integral equations that are amenable to numerical computations. Experimental results are obtained with a spark source producing a pulse of 42 microsec duration and about 130 Pa at 1 m. The insertion loss of the hill is inferred from measurements of the acoustic signals at two locations in the field, with subsequent Fourier analysis on an IBM PC/AT. In general, experimental results support the predictions of the MAE theory, and provide a basis for the analysis of more complicated geometries.

Berthelot, Yves H.↗

Atomic resolution coherent x-ray imaging with physics-based phase retrieval

Coherent x-ray imaging and scattering from accelerator based sources such as synchrotrons continue to impact biology, medicine, technology, and materials science. Many synchrotrons around the world are currently undergoing major upgrades to increase their available coherent x-ray flux by approximately two orders of magnitude. The improvement of synchrotrons may enable imaging of materials in operando at the atomic scale which may revolutionize battery and catalysis technologies. Current algorithms used for phase retrieval in coherent x-ray imaging are based on the projection onto sets method. These traditional iterative phase retrieval methods will become more computationally expensive as they push towards atomic resolution and may struggle to converge. Additionally, these methods do not incorporate physical information that may additionally constrain the solution. In this work, we present an algorithm which incorporates molecular dynamics into Bragg coherent diffraction imaging (BCDI). This algorithm, which we call PRAMMol (Phase Retrieval with Atomic Modeling and Molecular Dynamics) combines statistical techniques with molecular dynamics to solve the phase retrieval problem. We present several examples where our algorithm is applied to simulated coherent diffraction from 3D crystals and show convergence to the correct solution at the atomic scale.

47 OTHER INSTRUMENTATION↗

Computation of Bragg Reflection for Layered Microstructures

Bragg diffractors analyzed for use in X-ray mirrors and other applications. SLM tailored to specific applications by varying layer thicknesses and number of layers to control reflectivity diffraction width, and wavelength resolution. Applications as glancing incidence mirrors or filters for wavelengths of few to few hundred angstroms.

Underwood, J. W.↗

Primary Objective Grating Astronomical Telescope

It has been 370 years since a seventeenth century French mathematician, Mersenne, presciently sketched out an astronomical telescope based on dual parabolic reflectors. Since that time the concept of the primary objective has been virtually unchanged. Now a new class of astronomical telescope with a primary objective grating (POG) has been studied as an alternative. The POG competes with mirrors, in part, because diffraction gratings provide the very chromatic dispersion that mirrors defeat. The resulting telescope deals effectively with long-standing restrictions on multiple object spectroscopy (MOS). Other potential benefits include unprecedented apertures and collection areas. The new design also favors space deployment as a gossamer membrane. The inventor, Tom Ditto, first discovered that higher-order diffraction images contain hidden depth cues, for which he was granted a seminal range finding patent in 1987. Subsequently, he invented and patented 3D localizers, profilometers and microscopes using POGs. The POG telescope was placed in the public domain to expedite research. The function of a telescopes primary objective is to collect flux and to deliver images. Both functions dictate that size matters, and bigger is better. For that reason, there has been a steady push over the past century to ramp up the size of the primary mirror. However, for every doubling of mirror diameter, the elapsed time between initial effort and first light has also doubled. Meanwhile, costs escalated beyond the mirror alone, because larger instruments required larger enclosures and better pointing mechanisms. One key catalog of observation, spectrographic data, is far more difficult to amass than two-dimensional imagery. While the number of observable objects has increased with mirror size, the capacity to take spectra has not increased proportionately. In the best of circumstances, spectrograms are available for one per cent of the all objects surveyed. Spectroscopy was a historical afterthought introduced in the nineteenth century shortly after the invention of the diffraction grating and over a century after Newtons 1670 telescope. Spectroscopy is generally accomplished using a diffraction grating as the disperser in the secondary. The light being delivered to the spectrograph is first captured by a primary mirror which provides no chromatic magnification by itself. Sizeable spectrographs could not be deployed while diffraction gratings were rare commodities scribed using mechanical ruling engines that produced one grating line at a time. Today diffraction gratings are commonplace. Their recent availability is a product of both the invention of holography and the mass replication of surface microstructures. Holography permits all lines in a grating to be made simultaneously in a single photographic exposure. Holograms can then be reproduced by embossing processes. The improvement in replication is analogous to how Gutenberg changed the availability of books. The masters may be expensive, but the copies are not. Computer science is another technology that emerged in the second half of the twentieth century without which our proposed spectrographic instrument could not function due to the complexity of image processing required in data reduction. The employment of very large diffraction gratings as primary objectives for astronomical telescopes requires a novel

spectroscopy↗

Extended Rayleigh-Fano theory and its application to grating polarization

A simple method of calculating the degree of polarization of light diffracted by a grating having shallow grooves and finite conductivity is developed by extending the Rayleigh-Fano theory. Its validity is examined by comparing the computed degree of polarization with experimental data obtained in the visible and vacuum ultraviolet for the +/- 1st and -2nd orders of Al- and Au-coated blazed gratings and holographic gratings used in the specific mountings. The calculations are in good agreement with the observed polarization behavior of the gratings, verifying the usefulness of the present method.

Koike, Masato↗

Optimal Transport Based Control of Granular Imaging System in Space

"Orbiting Rainbows” is a paradigm for creating a space-based observatory (telescope) from confined and aligned granular media. The overall objective is to construct a very large and lightweight aperture in space using a cloud of micron-sized particles held in position and aligned by the application of external electromagnetic fields, thus alleviating the extreme expense of deploying and stabilizing large monolithic telescopes by reducing the mass of the primary aperture. Adaptive optics techniques for wavefront stabilization and computational imaging techniques are then used to remove the optical noise from the scattering reflections of the granular medium, and finally producing clean images within the diffraction limit. In this paper, we address one of the key challenges of this new paradigm, namely controlling the position and orientation of the granules or particles so that the cloud of particles achieves the desired shape of an ultra-lightweight telescope and points into the right orientation. A further complication arises due to the fact that the particles do not have any onboard actuators. A number of external electric-field-based actuators are used to control all the particles simultaneously. Moreover, the number of actuators are orders-of-magnitude smaller than the number of particles, making this system largely under-actuated. Since the cloud of particles in any plausible configuration can be modeled as a probability distribution over the workspace, we formulate this control challenge as an optimal transport problem and then show that our optimal transport based control law drives the cloud of particles from any initial distribution to the desired position distribution (optical surface) and angular distribution (polarization state). Simulation results demonstrate the effectiveness of our approach.

Bandyopadhyay, Saptarshi↗

Complex Structure of Molten FLiBe (2 Li F – Be F 2 ) Examined by Experimental Neutron Scattering, X-Ray Scattering, and Deep-Neural-Network Based Molecular Dynamics

The use of molten salts as coolants, fuels, and tritium breeding blankets in the next generation of fission and fusion nuclear reactors benefits from furthering the characterization of the molecular structure of molten halide salts, paving the way to predictive capability of the chemical and thermophysical properties of molten salts. Due to its neutronic, chemical, and thermochemical properties, 2 Li F - Be F 2 is a candidate molten salt for several fusion- and fission-reactor designs. We performed neutron and x-ray total-scattering measurements to determine the atomic structure of liquid 2 Li F - Be F 2 . We also performed and neural-network molecular-dynamics simulations to predict the structure obtained by neutron- and x-ray-diffraction experiments. The use of machine learning provides improvements to the efficiency in predicting the structure at a longer length scales than is achievable with simulations at significantly lower computational expense while retaining near accuracy. We found that the NNMD simulations accurately predicted the Be F 4 2 − oligomer formations seen in the experimental first-structure-factor peak. Our combination of high-resolution measurements with large-scale molecular dynamics provided an avenue to explore and experimentally verify the intermediate-range ordering beyond the first-nearest neighbor that has posed too many experimental and computational challenges in previous works. With a deeper understanding of the salt structure and ion ordering, the evolution of salt chemistry over the lifetime of a reactor can be better predicted, which is crucial to the licensing and operation of advanced fission and fusion reactors that employ molten salts. To this end, this work will serve as a reference for future studies of salt structure and macroscopic properties with and without the addition of solutes. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Experimental and computational studies on high-entropy carbide MoNbTaVWC 5 under high pressures

High-entropy carbide, MoNbTaVWC 5 , was synthesized from oxide precursors of the constituent metals, mixed with graphite powder in a microwave-generated hydrogen plasma at 26.66 kPa and 2100 °C. Ambient x-ray diffraction analysis confirms the full conversion of oxide precursors into a single-phase, face-centered cubic structure with a lattice parameter a = 4.3309 Å. Nanoindentation measured a hardness of 24.5 ± 1.3 GPa and an elastic modulus of 386 ± 22 GPa. The synthesized sample, mixed with a copper pressure marker, was studied by the radial x-ray diffraction technique with beryllium gasketing in a diamond anvil cell up to 70 GPa. The experimentally measured pressure–volume curve and shear strength were compared with theoretical predictions using the special quasi-random structure technique and density functional theory. MoNbTaVWC 5 achieved a 12% volume compression at 70 GPa and exhibited a high shear strength of 6.6 GPa. The present study demonstrates that the high-entropy carbide MoNbTaVWC 5 exhibits exceptional incompressibility and high strength under extreme conditions.

36 MATERIALS SCIENCE↗

Computational Optimization of A 3D Printed Collimator

This contribution describes the computational methodology behind an optimization procedure for a scattered beam collimator. The workflow includes producing a file that can be manufactured via additive methods. A conical collimator, optimized for neutron diffraction experiments in a high pressure clamp cell, is presented as an example. In such a case the scattering from the sample is much smaller than that of the pressure cell. Monte Carlo Ray tracing in MCViNE was used to model scattering from a Si powder sample and the cell. A collimator was inserted into the simulation and the number and size of channels were optimized to maximize the rejection of the parasitic signal coming from the complex sample environment. Constraints, provided by the additive manufacturing process as well as a specific neutron diffractometer, were also included in the optimization. The source code and the tutorials are available in c3dp (Islam (2019)).

74 ATOMIC AND MOLECULAR PHYSICS↗

Coupling computational thermodynamics with density-function-theory based calculations to design L12 precipitates in Fe Ni based alloys

Achieving a high-volume fraction of thermodynamically stable L12-type precipitates that are resistant to coarsening is of great importance for the development of low-cost FeNi based austenitic steels. With the aid of computational thermodynamics, this work designed two model alloys: Fe-37.4Ni-6.1Al-2.9Ti (FNAT) and Fe-45.2Ni-5.9Al-8.5Si (FNAS). Both alloys were designed to contain a similar amount of L1 2 precipitate in Fe-Ni matrix without forming other precipitates. Density-Function-Theory (DFT) calculation was coupled with computational thermodynamics to predict the critical radius at which the precipitates change shape from spherical to cuboidal. The calculation results suggest that critical radius for the FNAT alloy is about two orders of magnitude larger than that for the FeNiAlSi alloy. Phase stability and morphology of the L1 2 precipitates in these two alloys were experimentally investigated through X-ray diffraction, atom probe tomography, and scanning and transmission electron microscopy. The L1 2 precipitates in the FeNiAlSi system were found to be cuboidal and rod shaped, with much larger size than the spherical ones in the FeNiAlTi system, agreeing with the calculation results. This work suggested that coupling computational thermodynamics with DFT calculations can be reliably used to design L1 2 precipitates in FeNi based alloys.

36 MATERIALS SCIENCE↗

Thermal Atomic Layer Deposition of Gold: Mechanistic Insights, Nucleation, and Epitaxy

An in situ microbalance and infrared spectroscopic study of alternating exposures to Me2Au(S2CNEt2) and ozone illuminates the organometallic chemistry that allows for the thermal atomic layer deposition (ALD) of gold. In situ quartz crystal microbalance (QCM) studies resolve the nucleation delay and island growth of Au on a freshly prepared aluminum oxide surface with single cycle resolution, revealing inhibition for 40 cycles prior to slow nucleation and film coalescence that extends over 300 cycles. In situ infrared spectroscopy informed by first-principles computation provides insight into the surface chemistry of the self-limiting half-reactions, which are consistent with an oxidized Au surface mechanism. X-ray diffraction of ALD-grown gold on silicon, silica, sapphire, and mica reveals consistent out-of-plane oriented crystalline film growth as well as epitaxially directed in-plane orientation on closely lattice-matched mica at a relatively low growth temperature of 180 degrees C. A more complete understanding of ALD gold nucleation, surface chemistry, and epitaxy will inform the next generation of low-temperature, nanoscale, textured depositions that are applicable to high surface area supports.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The effects of small ice crystals on cirrus infrared radiative properties

Using a model that combines single-scattering properties for spheroidal and hexagonal ice crystals, the thermal infrared radiative properties of cirrus clouds have been investigated. Infrared scattering and absorption properties for randomly oriented spheroids and hexagons are parameterized based on the anomalous diffraction theory and a geometric ray-tracing method, respectively. Using observed ice crystal size distributions, upwelling radiances at the top of cirrus cloudy atmospheres have been computed. Results show that the presence of small ice crystals can produce significant brightness temperature differences between two infrared wavelengths in the 10-micron window. Theoretical results have been compared with observed brightness temperature differences between 8.35 and 11.16 microns and between 11.16 and 12 microns. The observed values were obtained from the high-spectral resolution interferometer sounder. It is shown that the use of the present nonspherical model for ice crystals in radiative transfer calculations leads to a significantly better interpretation of the observed data than does the use of the spherical model.

Takano, Y.↗

Integrated multidisciplinary analysis of segmented reflector telescopes

The present multidisciplinary telescope-analysis approach, which encompasses thermal, structural, control and optical considerations, is illustrated for the case of an IR telescope in LEO; attention is given to end-to-end evaluations of the effects of mechanical disturbances and thermal gradients in measures of optical performance. Both geometric ray-tracing and surface-to-surface diffraction approximations are used in the telescope's optical model. Also noted is the role played by NASA-JPL's Integrated Modeling of Advanced Optical Systems computation tool, in view of numerical samples.

Briggs, Hugh C.↗

Using Multiplicative Algebraic Reconstruction Techniques (MART) to Derive Instrument Requirements for Computed Tomography Imaging Spectrographs

Computed Tomography Imaging Spectrographs (CTISs), which are generally slitless or large-aperture spectrographs that observe a wide, dispersed field of view in multiple dispersion angles or diffraction orders, provide a unique opportunity to capture spectral information over an extended source, such as the Sun, but require software reconstruction techniques to be fully utilized. A useful data product that can be recovered from CTIS observations is intensity maps of solar features in single spectral lines. These intensity maps can then be used to determine temperature, density, abundance, and equilibrium properties of the emitting plasma. We apply the multiplicative algebraic reconstruction technique (MART) to example data from a variety of CTIS configurations to determine the capability and limitations of the method to return spectrally-pure maps. By completing this study, we aim to establish a path to derive requirements for CTIS instruments that rely on reconstruction techniques to meet their science objectives.

Amy Winebarger↗

Optical neural engine for solving scientific partial differential equations

Abstract Solving partial differential equations (PDEs) is the cornerstone of scientific research and development. Data-driven machine learning (ML) approaches are emerging to accelerate time-consuming and computation-intensive numerical simulations of PDEs. Although optical systems offer high-throughput and energy-efficient ML hardware, their demonstration for solving PDEs is limited. Here, we present an optical neural engine (ONE) architecture combining diffractive optical neural networks for Fourier space processing and optical crossbar structures for real space processing to solve time-dependent and time-independent PDEs in diverse disciplines, including Darcy flow equation, the magnetostatic Poisson’s equation in demagnetization, the Navier-Stokes equation in incompressible fluid, Maxwell’s equations in nanophotonic metasurfaces, and coupled PDEs in a multiphysics system. We numerically and experimentally demonstrate the capability of the ONE architecture, which not only leverages the advantages of high-performance dual-space processing for outperforming traditional PDE solvers and being comparable with state-of-the-art ML models but also can be implemented using optical computing hardware with unique features of low-energy and highly parallel constant-time processing irrespective of model scales and real-time reconfigurability for tackling multiple tasks with the same architecture. The demonstrated architecture offers a versatile and powerful platform for large-scale scientific and engineering computations.

Tang, Yingheng (ORCID:0009000153622546)↗

Growth and structure of alpha-Ta films for quantum circuit integration

Tantalum films incorporated into superconducting circuits have exhibited low surface losses, resulting in long-lived qubit states. The remaining loss pathways originate in microscopic defects that manifest as two level systems (TLSs) at low temperatures. These defects limit performance, so careful attention to tantalum film structures is critical for optimal use in quantum devices. In this work, we investigate the growth of tantalum using magnetron sputtering on sapphire, Si, and photoresist substrates. In the case of sapphire, we present procedures for the growth of fully-oriented films with α-Ta [1 1 1]//Al2O3 [0 0 0 1] and α-Ta [1 −1 0]//Al2O3 [1 0 −1 0] orientational relationships and having residual resistivity ratio (RRR) ∼ 60 for 220 nm thick films. On Si, we find a complex grain texturing with Ta [1 1 0] normal to the substrate and RRR ∼ 30. We further demonstrate airbridge fabrication using Nb to nucleate α-Ta on photoresist surfaces. For the films on sapphire, resonators show TLS-limited quality factors of 1.3 ± 0.3 × 106 at 10 mK (for a waveguide gap and conductor width of 3 and 6 μm, respectively). Structural characterization using scanning electron microscopy, x-ray diffraction, low temperature transport, secondary ion mass spectrometry, and transmission electron microscopy reveal the dependence of residual impurities and screw dislocation density on processing conditions. The results provide practical insights into the fabrication of advanced superconducting devices including qubit arrays and guide future works on crystallographically deterministic qubit fabrication.

42 ENGINEERING↗