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DOE OSTI2023

Towards the extraction of the crystal cell parameters from pair distribution function profiles

The approach based on atomic pair distribution function (PDF) has revolutionized structural investigations by X-ray/electron diffraction of nano or quasi-amorphous materials, opening up the possibility of exploring short-range order. However, the ab initio crystal structural solution by the PDF is far from being achieved due to the difficulty in determining the crystallographic properties of the unit cell. A method for estimating the crystal cell parameters directly from a PDF profile is presented, which is composed of two steps: first, the type of crystal cell is inferred using machine-learning approaches applied to the PDF profile; second, the crystal cell parameters are extracted by means of multivariate analysis combined with vector superposition techniques. The procedure has been validated on a large number of PDF profiles calculated from known crystal structures and on a small number of measured PDF profiles. The lattice determination step has been benchmarked by a comprehensive exploration of different classifiers and different input data. The highest performance is obtained using the k -nearest neighbours classifier applied to whole PDF profiles. Descriptors calculated from the PDF profiles by recurrence quantitative analysis produce results that can be interpreted in terms of PDF properties, and the significance of each descriptor in determining the prediction is evaluated. The cell parameter extraction step depends on the cell metric rather than its type. Monometric, dimetric and trimetric cells have top-1 estimates that are correct 40, 20 and 5% of the time, respectively. Promising results were obtained when analysing real nanocrystals, where unit cells close to the true ones are found within the top-1 ranked solution in the case of monometric cells and within the top-6 ranked solutions in the case of dimetric cells, even in the presence of a crystalline impurity with a weight fraction up to 40%.

36 MATERIALS SCIENCE↗

NASA NTRS1984

The distribution of reconnection geometry in flux transfer events using energetic ion, plasma and magnetic data

The distribution of energetic ion anisotropies in flux transfer events (FTEs) about the dayside magnetopause has been determined for ISEE 2 crossings of the boundary in 1977 and 1978. When the events are sorted according to the sign of the east-west component of the magnetic field in the magnetosphere, a clear correlation is observed on the northern morningside. When the field is eastward, particles flow antiparallel to the field, implying field line connection to the Northern Hemisphere; when the field is westward, the opposite is true. On the afternoonside, the particle anisotropies are correlated with latitude. Explanations for this pattern are discussed which involve FTE formation at low latitudes with subsequent motion at a velocity given by the vector superposition of the Alfven velocity from the release of magnetic tension and the magnetosheath bulk flow velocity. Evidence that the geomagnetic and not the geocentric solar magnetospheric equator is the source of FTEs is considered.

Daly, P. W.↗

NASA NTRS1991

An ionospheric signature of possible enhanced magnetic field merging on the dayside magnetopause

The high temporal and spatial resolution of the Polar Anglo-American Conjugate Experiment radar data have permitted the evolution and formation of a transient plasma velocity signature in the cusp ionosphere to be studied. The signature satisfies a number of the predictions of theoretical models that require the formation of vortices. A much weaker enhancement in velocities is shown in the Northern Hemisphere, which is consistent with the vector superposition arguments presented by Crooker (1979) for the antiparallel merging model.

Pinnock, M.↗

DOE OSTI2022

Euler-Rodrigues Parameters: A Quantum Circuit to Calculate Rigid-Body Rotations

The use of vectorial parameterization to create geometrical representations in computational models has a large number of applications. One particular application is the calculation of the 3D rotational motion of rigid bodies, that could be used for the spatial location estimation from objects. Provided the algebraic nature of this problem, it could benefit from Quantum Computing, in particular several vectors could be superposed to be transformed with a single operation, providing a quantum processing advantage. In this article, we propose an implementation of a Quantum Computing algorithm to compute Euler-Rodrigues Parameters to model rigid body rotations to transform arbitrary functions, rotating multiple vectors in superposition. We developed this algorithm using Qiskit, taking into account the limitations imposed by the current Noisy Intermediate Scale Quantum (NISQ) devices, such as the reduced number of qubits available and the limited coherence time.

Pelaez, Emilio↗

DOE OSTI2022

Terahertz bound state in the continuum in dielectric membrane metasurfaces

Mie-resonant metasurfaces composed of subwavelength dielectric resonators enable an efficient route for electromagnetic wave manipulation. Among these manipulations, a localized mode with a high-quality factor coexisting with a continuous spectrum of radiating waves termed bound state in the continuum (BIC) can arouse many exotic applications in photonics. Here, we demonstrate the terahertz BIC in a dielectric membrane metasurface and analyze its resonant nature based on Mie-resonant multipoles and vector spherical harmonics. The intrinsic splitting of the resonances under oblique incidence is also explored, in which the conversion of multipole radiation patterns versus the oblique angle will drive the resonances from BIC to leaky modes or vice versa. Both Γ and off-Γ point BICs could be identified as the superposition cancellation of vector spherical harmonics for both p-wave and s-wave. Our research not only provides a novel perspective for exploring the essence of BIC metasurfaces in the terahertz regime, but also points new opportunities for achieving terahertz BIC metasurfaces with ultra-high quality factors.

36 MATERIALS SCIENCE↗

NASA NTRS1970

Magnetic and electric fields in the magnetosheath

Steady state magnetic and electric fields in magnetosheath by linear superposition of field vectors, using axisymmetric velocity function from gas dynamics

Alksne, A. Y.↗

NASA NTRS1979

Alternative Beam Efficiency Calculations for a Large-aperture Multiple-frequency Microwave Radiometer (LAMMR)

The fundamental definition of beam efficiency, given in terms of a far field radiation pattern, was used to develop alternative definitions which improve accuracy, reduce the amount of calculation required, and isolate the separate factors composing beam efficiency. Well-known definitions of aperture efficiency were introduced successively to simplify the denominator of the fundamental definition. The superposition of complex vector spillover and backscattered fields was examined, and beam efficiency analysis in terms of power patterns was carried out. An extension from single to dual reflector geometries was included. It is noted that the alternative definitions are advantageous in the mathematical simulation of a radiometer system, and are not intended for the measurements discipline where fields have merged and therefore lost their identity.

Schmidt, R. F.↗

NASA NTRS2007

Can the Hypothesis 'Photon Interferes only with Itself' be Reconciled with Superposition of Light from Multiple Beams or Sources?

Any superposition effect as measured (SEM) by us is the summation of simultaneous stimulations experienced by a detector due to the presence of multiple copies of a detectee each carrying different values of the same parameter. We discus the cases with light beams carrying same frequency for both diffraction and multiple beam Fabry-Perot interferometer and also a case where the two superposed light beams carry different frequencies. Our key argument is that if light really consists of indivisible elementary particle, photon, then it cannot by itself create superposition effect since the state vector of an elementary particle cannot carry more than one values of any parameter at the same time. Fortunately, semiclassical model explains all light induced interactions using quantized atoms and classical EM wave packet. Classical physics, with its deeper commitment to Reality Ontology, was better prepared to nurture the emergence of Quantum Mechanics and still can provide guidance to explore nature deeper if we pay careful attention to successful classical formulations like Huygens-Fresnel diffraction integral.

Roychoudhuri, Chandrasekhar↗

NASA NTRS2011

Numerical Simulations of Single and Multiple Scattering by Fractal Ice Clusters

We consider the scattering model in the form of a vertically and horizontally homogeneous particulate slab of an arbitrary optical thickness composed of widely separated fractal aggregates built of small spherical ice monomers. The aggregates are generated by applying three different approaches, including simulated cluster-cluster aggregation (CCA) and diffusion-limited aggregation (DLA) procedures. Having in mind radar remote-sensing applications, we report and analyze the results of computations of the backscattering circular polarization ratio obtained using efficient superposition T-matrix and vector radiative-transfer codes. The computations have been performed at a wavelength of 12.6 cm for fractal aggregates with the following characteristics: monomer refractive index m=1.78+i0.003, monomer radius r=1 cm, monomer packing density p=0.2, overall aggregate radii R in the range 4<=R<=10 cm and fractal dimensions D(sub f) 2.5 and 3. We show that for aggregates generated with simulated CCA and DLA procedures, the respective values of the backscattering circular polarization ratio differ weakly for D(sub f) 2.5, but the differences can increase somewhat for D(sub f)3, especially in case of an optically semi-infinite medium. For aggregates with a spheroidal overall shape, the dependence of the circular polarization ratio on the cluster morphology can be quite significant and increases with increasing the aspect ratio of the circumscribing spheroid.

Dlugach, Janna M.↗

NASA NTRS1985

Application of Ritz vectors for dynamic analysis of large structures

The use of an orthogonal set of specially selected Ritz vectors is shown to be very effective in reducing the cost of dynamic analysis by modal superposition. Several mechanical structures are examined, and the Ritz vector approach is compared to the classical eigenvector approach on the basis of cost, accuracy and elapsed analysis (throughput) time. Mathematical proof of the completeness of orthogonal Ritz vectors is provided for the case of a positive definite mass matrix and a symmetric stiffness matrix.

Arnold, R. R.↗

NASA NTRS1982

Clarification of confirmation in the FACE-2 experiment

Definitions of the data acquisition and interpretation goals which were sought in the Florida Area Cumulus Experiment (FACE) phase-II experiment as confirmation of results from FACE-I are presented. The FACE-1 trials in cloud seeding to increase rainfall were conducted in 1970, '71, '73, '75, and '76 and phase II proceeded from June 1978-August 1980. The data from the second set were to be treated with a block randomization scheme using the mean vector wind speed and direction and superposition of rainfall data, considering fixed and floating target clouds. A first level of probability was configured to eliminate cells from further investigation, and then two other levels are included in the analyses, each of continually increasing levels of likelihood. The instances of rainfall with seeding cover periods of either 60 or more or 60 or less seeding flares being ignited.

Woodley, W. L.↗

NASA NTRS1990

Current collection in an anisotropic plasma

A general method is given to derive the current-potential relations in anisotropic plasmas. Orbit limit current is assumed. The collector is a conductive sphere or an infinite cylinder. Any distribution which is an arbitrary function of the velocity vector can be considered as a superposition of many mono-energetic beams whose current-potential relations are known. The results for two typical pitch angle distributions are derived and discussed in detail. The general properties of the current potential relations are very similar to that of a Maxwellian plasma except for an effective temperature which varies with the angle between the magnetic field and the charging surface. The conclusions are meaningful to generalized geometries.

Li, Wei-Wei↗

NASA NTRS1992

Current collection in an anisotropic collisionless plasma

Li, Wei-Wei↗

NASA NTRS1989

Higher order dispersion in the propagation of a gravity wave packet

To the first order of approximation, the complex amplitude of a wave packet in an anisotropic and dispersive medium is convected with the group of velocity. However, a gravity wave is a vector wave. Its wave packet must be formed by superposition of various wave numbers with corresponding frequencies, as is the case for scalar waves, and additionally by superposing many eigenmodes which also depend on the wave number. To represent the vector wave packet self-consistently, it is found that a gradient term must be included in the expansion. For a Guassian wave packet, this gradient term is shown to have important implications on the velocity vector as represented by its hodograph. Numerical results show that the hodograph is influenced by the location of the relative position of interest from the center of a Gaussian pulse. Higher order expansion shows that an initial Gaussian wave packet will retain its Gaussian shape as it propagates, but the pulse will spread in all directions with its major axis undergoing a rotation. Numerical results indicate that these higher order dispersive effects may be marginally observable in the atmosphere.

Yeh, K. C.↗

DOE OSTI2023

Unconventional surface state pairs in a high-symmetry lattice with anti-ferromagnetic band-folding

Many complex magnetic structures in a high-symmetry lattice can arise from a superposition of well-defined magnetic wave vectors. These “multi-q” structures have garnered much attention because of interesting real-space spin textures such as skyrmions. However, the role multi-q structures play in the topology of electronic bands in momentum space has remained rather elusive. Here we show that the type-I anti-ferromagnetic 1q, 2q and 3q structures in an face-centered cubic sublattice with band inversion, such as NdBi, can induce unconventional surface state pairs inside the band-folding hybridization bulk gap. Our density functional theory calculations match well with the recent experimental observation of unconventional surface states with hole Fermi arc-like features and electron pockets below the Neel temperature. We further show that these multi-q structures have Dirac and Weyl nodes. Our work reveals the special role that band-folding from anti-ferromagnetism and multi-q structures can play in developing new types of surface states.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS2013

CFD Extraction Tool for TecPlot From DPLR Solutions

This invention is a TecPlot macro of a computer program in the TecPlot programming language that processes data from DPLR solutions in TecPlot format. DPLR (Data-Parallel Line Relaxation) is a NASA computational fluid dynamics (CFD) code, and TecPlot is a commercial CFD post-processing tool. The Tec- Plot data is in SI units (same as DPLR output). The invention converts the SI units into British units. The macro modifies the TecPlot data with unit conversions, and adds some extra calculations. After unit conversions, the macro cuts a slice, and adds vectors on the current plot for output format. The macro can also process surface solutions. Existing solutions use manual conversion and superposition. The conversion is complicated because it must be applied to a range of inter-related scalars and vectors to describe a 2D or 3D flow field. It processes the CFD solution to create superposition/comparison of scalars and vectors. The existing manual solution is cumbersome, open to errors, slow, and cannot be inserted into an automated process. This invention is quick and easy to use, and can be inserted into an automated data-processing algorithm.

Norman, David↗

NASA NTRS1981

The aerodynamics of bodies in a rarefied ionized gas with applications to spacecraft environmental dynamics

The objectives are to provide a parametric description of the electrostatic interaction of a mesosonic, collisionless plasma with conducting bodies on the order of 1 to 10 Debye lengths in size, and to extend this description to the satellite-ionospheric interaction, where possible. Experimental findings include: the wake of the geometrically complex body appears to be a linear superposition of the wakes of its simple geometric components; and vector ion flux measurements show converging ion streams at the wake axis and direct evidence of ion streams deflected from the wake axis by the positive space charge potential associated with the axial ion peak. The extension to the satellite-ionospheric interaction utilizes qualitative scaling and indicates that similar, but smaller amplitude, wake structures may be expected for small or highly charged bodies. However, for large bodies at small potentials, the structure may be diffused by the thermal ion motion and the dispersion resulting for space charge potentials.

Stone, N. H.↗

NASA NTRS1975

Diurnal variations in the thermosphere. I - Theoretical formulation

A nonlinear perturbation theory is formulated for the solution of the multicomponent equations of energy, mass, and momentum conservation in the atmosphere. The theory is three-dimensional and includes the effects of heat conduction and advection, viscosity, ion drag, and diffusion. The theory is described as a superposition of mathematical modes obtained by expanding the physical quantities into vector and spherical harmonics. The coupling between the various modes, both linear and nonlinear, is included. The theory provides a basis for the treatment of the thermosphere and its interaction with the lower atmosphere, where 'mode coupling' is most important. As an example, a comparison is presented between one-dimensional and three-dimensional calculations of the fundamental mode of the diurnal component in the thermosphere. Coupling between the lowest modes is considered to describe the physical conditions of the lower thermosphere where inertia and Coriolis forces become dominant over the ion-drag and viscous forces. In this region, the latitude structures of the temperature, wind field, and diffusively controlled oxygen are shown to change significantly.

Harris, I.↗