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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

New precious metal containing normal spinels: LiRhRu 1-x Ir x O 4 , LiFeIr 1-x Ru x O 4 , and LiCoIr 1-x Ru x O 4

Large spin-orbit-coupled cations in geometrically frustrated crystal structures have the most suitable setting for exploring novel exotic states of matter. Spinel oxides (AM 2 O 4 ) are well-known examples of geometrically frustrated systems. In this study, we report for the first time the synthesis of compositions LiRhRu 1-x Ir x O 4 (x = 0–0.5), LiFeIr 1-x Ru x O 4 (x = 0–0.5), and LiCoIr 1-x Ru x O 4 (x = 0–0.3) containing precious metal cations on edge-sharing octahedral M-sites, and systematically investigate their magnetic and electrical properties. 57 Fe Mössbauer spectroscopy revealed that iron is trivalent in all LiFeIr 1-x Ru x O 4 solid solutions. Magnetic measurements indicate deviations from theoretical spin-only magnetic moment values, indicating the influence of spin-orbit coupling owing to the presence of 4d and 5d block elements. The LiFeIr 1-x Ru x O 4 series shows spin-glass-like freezing behavior with T g ≈ 20 K, and a small frustration index (f ≈ 1-2), indicating that the frustration originates from site disorder. LiRhRu 1-x Ir x O 4 and LiCoIr 1-x Ru x O 4 exhibit strongly geometrically frustrated magnetism. Electrical resistivity measurements as a function of temperature indicate that all phases are semiconducting. Seebeck coefficient measurements show that LiRhRu 1-x Ir x O 4 and LiFeIr 1-x Ru x O 4 are p-type semiconductors with holes as the major charge carriers. A sign reversal of the Seebeck coefficient indicates both holes and electrons as carriers for LiCoIr 1-x RuxO 4 (x = 0–0.2), but only holes as major carriers for x = 0.3. Here, the Seebeck coefficient and power factor increase drastically in the LiRhRu 1-x Ir x O 4 solid solution with Ir substitution, reaching a maximum of ≈ +125 μV/K and ≈2.3×10 -6 W/mK 2 at ∼650 K for x = 0.5.

Charge carriers↗
NASA NTRS1995

Phase space analysis in anisotropic optical systems

From the minimal action principle follows the Hamilton equations of evolution for geometric optical rays in anisotropic media. As in classical mechanics of velocity-dependent potentials, the velocity and the canonical momentum are not parallel, but differ by an anisotropy vector potential, similar to that of linear electromagnetism. Descartes' well known diagram for refraction is generalized and a factorization theorem holds for interfaces between two anisotropic media.

Rivera, Ana Leonor↗
NASA NTRS1984

Geometric accuracy assessment of Landsat-4 Thematic Mapper p-tapes

An analysis was performed on the P-format computer compatible tapes for the Landsat-4 Thematic Mapper (TM) scene 40109-15140 acquired November 2, 1982 over Washington, D.C. and environs. Three tests of sensor geometry were undertaken: (1) band-to-band registration, (2) line-to-line registration between swaths, and (3) geometric correction of sensor and spacecraft/ephemeris characteristics. The band-to-band and line-to-line registration was measured at one hundred pixel spacings along a line using the phase correlation image alignment method developed by Kuglin and Hines and adapted to a one-dimensional FFT correlation technique. The sensor and spacecraft geometric calibration analysis was checked by identifying 75 ground control points in the TM scene and on 1:24,000 topographic maps. A least squares fit of the gaps was computed and the vector offsets of the residuals was tabulated and plotted.

Bryant, N. A.↗
DOE OSTI2024

Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments

Dip-and-pull ambient pressure X-ray photoelectron spectroscopy (AP-XPS) holds promise to uncover elementary processes of (photo)electrochemistry. We show, however, that the sample for such experiments should preferably be nonporous and the potential on the surface homogeneous. We carried out dip-and-pull AP-XPS experiments on a hematite thin film sample under the photoelectrochemical oxygen evolution reaction (OER) and find unexpected O 1s core level shifts. Upon electrochemical biasing under simulated solar light illumination, the gas-phase water peak shifted more than the electrolyte peak. To uncover the origin of the unexpected larger shift of the gas-phase peak, we performed electrostatic simulations using COMSOL, to map the potential field in the relevant volume between the sample and the first aperture of the XPS spectrometer. A number of geometric models were considered. We find that when the potential on the sample surface is inhomogeneous, e.g., with ionically isolated electrolyte patches, the gas-phase peak of the spectrum can shift more than the peak due to the electrolyte film. This suggests that at the measured sample position, the local potential was not as set by the potentiostat. Despite this, we find reversible consumption and replenishment of hydroxide in the spectra, which, due to OH– being the reactant of the OER in alkaline electrolyte, makes sense chemically. We propose that this is linked to OH– diffusion across the measured sample position, driven by the potential dependent consumption and replenishment of OH– at the nearby well-connected surface regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Geometry, Disorder and Phase Transitions in Topological States of Matter

The quantum Hall effect is the birthplace of topological states of matter, a major theme at the forefront of condensed matter physics in the past two decades. The fractional quantum Hall (FQH) effect revolutionized our understanding of phases of electronic matter. FQH states support exotic fractionally charged excitations that obey Abelian or non-Abelian fractional statistics, which are topological excitations that result from the underlying topological order. During this project, our group discovered a previously unrecognized geometric degree of freedom of incompressible FQH states and studied that for a variety of gapped FQH states. We brought this new concept into direct contact with experiments for the first time by generalizing it to Fermi-liquid states of composite fermions. Using the newly formulated powerful infinite Density Matrix Renormalization Group method, our numerical calculations yielded a parameter free prediction that was found to be in excellent agreement with experimental findings on electron systems in semiconductor heterostructures. In parallel, we performed extensive numerical studies on different, competing phases at various Landau level filling factors, and quantum phase transitions that result from such a competition, e.g. Abelian-non-Abelian phase transitions in bilayer systems. We studied geometrical excitations dubbed “gravitons” (because of their analogy with excitations in the theory of gravitation) and ways to excite and detect them, and explored how they couple with topological excitations. In graphene-based chiral materials, we realized the ability to tune through different incompressible and compressible states in a single Landau level, and found appropriate experimental parameters for the exploration of universal Luttinger liquid behavior not obtained in semiconductor-based electron systems. We showed that topological systems had a very different response from nontopological systems to strong disorder (many-body localization) as well as periodic drives.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Chemistry, Structure, and Function of Lone Pairs in Extended Solids

The lone pair has been a known feature of the electronic structure of molecules for over 100 years. Beginning with the pioneering work of Lewis and others that was later developed into useful guidelines for predicting molecular structure, lone pairs and their steric consequences are now taught at the very earliest stages of a chemistry education. In the crystalline solid state, lone pairs have perhaps had a less visible yet equally consequential role, with a significant impact on a range of properties and functionalities. Important properties associated with s 2 electron-derived lone pairs include their role in creating conditions favorable for ion transport, in the formation and correlation of local dipoles and the resulting polar behavior leading to ferroics and multiferroics, in increasing the refractive index of glass, in reducing the thermal conductivity of thermoelectric materials, and in breaking local symmetry permitting second-harmonic light generation.. In recent years, the role of the lone pair in developing the electronic structure of some topological quantum materials has also been recognized. While structural distortions due to lone pairs have traditionally been characterized through their crystallography, recent advances in scattering and spectroscopy have revealed the presence of local lone pair-driven distortions that do not correlate over long length scales. The role of these crystallographically “hidden” lone pairs, their detection, and their impact on properties have become a growing body of work in the literature. Hidden lone pairs are an effective argument for considering a role for lone pairs that goes beyond their being objects that occupy space in the coordination polyhedra of cations. This Account introduces the chemistry of lone pairs in extended crystalline solids, including a discussion of when they are stereochemically active, how they manifest in the structure, and how their chemistry can be tuned by the chemical environment around them. Eventually, all of these factors work in unison to help develop and tune properties of interest. Certain specific examples of structure–property relationships in materials that are driven by lone pair behavior are described here, including the potential impact of lone pairs on the optical and electronic properties of hybrid halide perovskite compounds that are relevant to their photovoltaic applications. Here, we highlight the role of lone pairs in the dielectric behavior of geometrically frustrated pyrochlores, the temperature-dependent optoelectronic behavior of halide perovskites, the polar phase transitions in lead-free ferroelectric perovskites, and the compositional insulator-to-metal transition in ruthenium pyrochlores. The theme underpinning this Account is that the lone pair can be considered to be a powerful design element for a broad range of material function.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Cooperation in a fluid swarm of fuel-free micro-swimmers

Abstract While motile bacteria display rich dynamics in dense colonies, the phoretic nature of artificial micro-swimmers restricts their activity when crowded. Here we introduce a new class of synthetic micro-swimmers that are driven solely by light. By coupling a light absorbing particle to a fluid droplet we produce a colloidal chimera that transforms optical power into propulsive thermo-capillary action. The swimmers’ internal drive allows them to operate for a long duration (days) and remain active when crowded, forming a high density fluid phase. We find that above a critical concentration, swimmers form a long lived crowded state that displays internal dynamics. When passive particles are introduced, the dense swimmer phase can re-arrange to spontaneously corral the passive particles. We derive a geometrical, depletion-like condition for corralling by identifying the role the passive particles play in controlling the effective concentration of the micro-swimmers.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Gauge-free duality in pure square spin ice: Topological currents and monopoles

We consider pure square spin ice, that is, square ice, where only nearest neighbors are coupled. The gauge-free duality between the perpendicular and collinear structure leads to a natural description in terms of topological currents and charges as the relevant degrees of freedom. That, in turn, can be expressed via a continuous field theory where the discrete spins are subsumed into entropic interactions among charges and currents. This approach produces structure factors, correlations, and susceptibilities for spins, monopoles, and currents. It also generalizes the height formalism of the disordered ground state to non-zero temperature. The framework can be applied to the zoology of recent experimental results, especially realizations on quantum annealers, and can be expanded to include longer range interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

36 MATERIALS SCIENCE↗
NASA NTRS1977

The asteroid albedo scale. II - Laboratory polarimetry of dark carbon-bearing silicates

Laboratory reflection polarimetry is presented for eight samples of artificial, poorly crystalline magnesian silicates with varying admixtures of carbon black. The polarimetric slope-albedo law saturates for geometric albedos lower than about 0.05, and good agreement with the telescopic polarization-phase curves of C-type asteroids is found for albedos as low as 0.02. Thus the conclusion from thermal radiometry is confirmed that the C objects are very dark, darker than any known carbonaceous chondrite.

Zellner, B.↗
NASA NTRS1992

Electromagnetic scattering from an inhomogeneous object by ray tracing

A 'shooting and bouncing ray' (SBR) formulation is presented for treating the electromagnetic scattering from electrically large, inhomogeneous objects. A dense grid of rays representing the incident plane wave is shot toward the inhomogeneous object. At the scatterer boundary, reflected rays and refracted rays are generated due to discontinuity of the medium parameters. The trajectory, amplitude, phase and polarization of the rays inside the inhomogeneous object are traced based on geometrical optics. Whenever the rays cross the scatterer surface, additional reflected/refracted rays are generated and are tracked. This process is repeated until the intensities of the refracted/reflected rays become negligible. The contributions of the exiting rays to the total scattered field are calculated by using the equivalence principle in conjunction with a ray-tube integration scheme. The ray formulation is applied to calculate the backscattering from cylinders and spheres and good agreement with the exact series solutions is observed in the high frequency range. In addition, the backscattering mechanisms in penetrable objects are interpreted in terms of simple ray pictures.

Kim, Hyeongdong↗
NASA NTRS1999

An Analysis of the Macroscopic Tensile Behavior of a Nonlinear Nylon Reinforced Elastomeric Composite System Using MAC/GMC

A special class of composite laminates composed of soft rubbery matrices and stiff reinforcements made of steel wires or synthetic fibers is examined, where each constituent behaves in a nonlinear fashion even in the small strain domain. Composite laminates made of piles stacked at alternating small orientation angles with respect to the applied axial strain are primarily dominated by the nonlinear behavior of the reinforcing fibers. However; composites with large ply orientations or those perpendicular to the loading axis, will approximate the behavior of the matrix phase and respond in even a more complex fashion for arbitrarily stacked piles. The geometric nonlinearity due to small cord rotations during loading was deemed here to have a second order effect and consequently dropped from any consideration. The user subroutine USRMAT within the Micromechanics Analysis Code with the Generalized Method of Cells (MAC/GMC), was utilized to introduce the constituent material nonlinear behavior. Stress-strain behavior at the macro level was experimentally generated for single and multi ply composites comprised of continuous Nylon-66 reinforcements embedded in a carbon black loaded rubbery matrix. Comparisons between the predicted macro composite behavior and experimental results are excellent when material nonlinearity is included in the analysis. In this paper, a brief review of GMC is provided, along with a description of the nonlinear behavior of the constituents and associated constituent constitutive relations, and the improved macro (or composite) behavior predictions are documented and illustrated.

Assaad, Mahmoud↗
NASA NTRS2003

Phase curve and albedo of asteroid 5534 Annefrank

Seventy-two images of the S-class asteroid 5535 Annefrank, acquired on 2 November 2002 at target ranges of 11,415??8.5 km, were transmitted to Earth as a part of an engineering readiness test of the Stardust mission. Forty-four of these were used to create a phase curve extending to 134, the largest angle yet achieved for any S-class asteroid. Flux fell by more than six magnitudes between the extrapolated 0 and 134. A maximum illuminated cross section of 16 km2 was seen at a phase angle of 47.2. Assuming a camera efficiency of 75%, a broadband (470?? nm) geometric albedo of 0.24 was derived for Annefrank.

Solar system comets small bodies↗
NASA NTRS1994

Object recognition and pose estimation of planar objects from range data

The Extravehicular Activity Helper/Retriever (EVAHR) is a robotic device currently under development at the NASA Johnson Space Center that is designed to fetch objects or to assist in retrieving an astronaut who may have become inadvertently de-tethered. The EVAHR will be required to exhibit a high degree of intelligent autonomous operation and will base much of its reasoning upon information obtained from one or more three-dimensional sensors that it will carry and control. At the highest level of visual cognition and reasoning, the EVAHR will be required to detect objects, recognize them, and estimate their spatial orientation and location. The recognition phase and estimation of spatial pose will depend on the ability of the vision system to reliably extract geometric features of the objects such as whether the surface topologies observed are planar or curved and the spatial relationships between the component surfaces. In order to achieve these tasks, three-dimensional sensing of the operational environment and objects in the environment will therefore be essential. One of the sensors being considered to provide image data for object recognition and pose estimation is a phase-shift laser scanner. The characteristics of the data provided by this scanner have been studied and algorithms have been developed for segmenting range images into planar surfaces, extracting basic features such as surface area, and recognizing the object based on the characteristics of extracted features. Also, an approach has been developed for estimating the spatial orientation and location of the recognized object based on orientations of extracted planes and their intersection points. This paper presents some of the algorithms that have been developed for the purpose of recognizing and estimating the pose of objects as viewed by the laser scanner, and characterizes the desirability and utility of these algorithms within the context of the scanner itself, considering data quality and noise.

Pendleton, Thomas W.↗
NASA NTRS2013

High-Contrast Near-Infrared Imaging Polarimetry of the Protoplanetary Disk around RY Tau

We present near-infrared coronagraphic imaging polarimetry of RY Tau. The scattered light in the circumstellar environment was imaged at H-band at a high resolution (approx. 0.05) for the first time, using Subaru-HiCIAO. The observed polarized intensity (PI) distribution shows a butterfly-like distribution of bright emission with an angular scale similar to the disk observed at millimeter wavelengths. This distribution is offset toward the blueshifted jet, indicating the presence of a geometrically thick disk or a remnant envelope, and therefore the earliest stage of the Class II evolutionary phase. We perform comparisons between the observed PI distribution and disk models with: (1) full radiative transfer code, using the spectral energy distribution (SED) to constrain the disk parameters; and (2) monochromatic simulations of scattered light which explore a wide range of parameters space to constrain the disk and dust parameters. We show that these models cannot consistently explain the observed PI distribution, SED, and the viewing angle inferred by millimeter interferometry. We suggest that the scattered light in the near-infrared is associated with an optically thin and geometrically thick layer above the disk surface, with the surface responsible for the infrared SED. Half of the scattered light and thermal radiation in this layer illuminates the disk surface, and this process may significantly affect the thermal structure of the disk.

protoplanetary disks↗
DOE OSTI2023

Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material's structure over time. Computational techniques, such as molecular dynamics simulations, can probe the atomic regime under these extreme conditions. However, characterizing the resulting diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid–solid and solid–liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO 2 , and the non-stoichiometric ternary alloy Ag 26 Au 5 Cu 19 . Finally, we show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Particle Scattering in the Resonance Regime: Full-Wave Solution for Axisymmetric Particles with Large Aspect Ratios

Reliable descriptions of the optical properties of clouds and aerosols are essential for studies of radiative transfer in planetary atmospheres. The scattering algorithms provide accurate estimates of these properties for spherical particles with a wide range of sizes and refractive indices, but these methods are not valid for non-spherical particles (e.g., ice crystals, mineral dust, and smoke). Even though a host of methods exist for deriving the optical properties of nonspherical particles that are very small or very large compared with the wavelength, only a few methods are valid in the resonance regime, where the particle dimensions are comparable with the wavelength. Most such methods are not ideal for particles with sharp edges or large axial ratios. We explore the utility of an integral equation approach for deriving the single-scattering optical properties of axisymmetric particles with large axial ratios. The accuracy of this technique is shown for spheres of increasing size parameters and an ensemble of randomly oriented prolate spheroids of size parameter equal to 10.079368. In this last case our results are compared with published results obtained with the T-matrix approach. Next we derive cross sections, single-scattering albedos, and phase functions for cylinders, disks, and spheroids of ice with dimensions extending from the Rayleigh to the geometric optics regime. Compared with those for a standard surface integral equation method, the storage requirement and the computer time needed by this method are reduced, thus making it attractive for generating databases to be used in multiple-scattering calculations. Our results show that water ice disks and cylinders are more strongly absorbing than equivalent volume spheres at most infrared wavelengths. The geometry of these particles also affects the angular dependence of the scattering. Disks and columns with maximum linear dimensions larger than the wavelength scatter much more radiation in the forward and backward directions and much less radiation at intermediate phase angles than equivalent volume spheres.

Zuffada, Cinzia↗
NASA NTRS2001

Fiber Grating Coupled Light Source Capable of Tunable, Single Frequency Operation

Fiber Bragg grating coupled light sources can achieve tunable single-frequency (single axial and lateral spatial mode) operation by correcting for a quadratic phase variation in the lateral dimension using an aperture stop. The output of a quasi-monochromatic light source such as a Fabry Perot laser diode is astigmatic. As a consequence of the astigmatism, coupling geometrics that accommodate the transverse numerical aperture of the laser are defocused in the lateral dimension, even for apsherical optics. The mismatch produces the quadratic phase variation in the feedback along the lateral axis at the facet of the laser that excites lateral modes of higher order than the TM 00 . Because the instability entails excitation of higher order lateral submodes, single frequency operation also is accomplished by using fiber Bragg gratings whose bandwidth is narrower than the submode spacing. This technique is particularly pertinent to the use of lensed fiber gratings in lieu of discrete coupling optics. Stable device operation requires overall phase match between the fed-back signal and the laser output. The fiber Bragg grating acts as a phase-preserving mirror when the Bragg condition is met precisely. The phase-match condition is maintained throughout the fiber tuning range by matching the Fabry-Perot axial mode wavelength to the passband center wavelength of the Bragg grating.

Michael A Krainak↗