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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Ultrahigh thermal conductivity in three-dimensional covalent organic frameworks

Covalent organic frameworks (COFs) are a new, growing class of crystalline polymers with exceptional characteristics such as low density, mechanical strength, and flexibility. Taking three-dimensional (3D) COF-300 derivatives as an example, we apply molecular dynamics simulations to show that ultrahigh thermal conductivity (>15 W/(mK)) is achieved at a pore size of d = 0.63 nm. This is the first observation of such an outstanding intrinsic thermal conductivity of a 3D polymer in all directions. Further temperature-dependent thermal conductivity calculations and X-ray diffraction (XRD) patterns highlight the importance of maintaining microscopic order for a large thermal conductivity. We also demonstrate that the tunability and anisotropy in COFs provide sufficient room to engineer and obtain desired thermal conductivity. These findings provide a fundamental understanding of structure-thermal conductivity relation in COFs and shine a light on high-thermal-conductivity COFs for thermal management applications.

36 MATERIALS SCIENCE↗
NASA NTRS1973

A method for determining the preferred orientation of crystallites normal to a surface

Techniques representing the angular distribution of a particular direction in a crystallographic reference frame or analytical methods were developed. The data required by these techniques for displaying preferred orientation is obtained by measuring the orientation of a large number of crystallites. This may be done visually using etch-pit or Laue techniques which, experimentally, are both tedious and difficult. The intensities of X ray diffraction maxima are proportional to the number of crystallites whose crystallographic plane normals bisect the incident and diffracted beams. Parameters used in calculating powder patterns are also presented.

Snyder, R. L.↗
NASA NTRS1974

Diffraction by a perfectly conducting rectangular cylinder which is illuminated by an array of line sources

The geometrical theory of diffraction (GTD) is employed to analyze the radiation from a perfectly-conducting rectangular cylinder illuminated by an array of line sources. The excitation of the cylinder by a single electric or magnetic current line source is considered first, and a solution which includes contributions from the geometrical optics rays and all singly- and doubly-diffracted rays is obtained. A new diffraction coefficient valid in the transition regions of the shadow and reflection boundaries is employed to obtain a continuous total field, except for negligible discontinuities in the doubly-diffracted field at its shadow boundaries. Patterns calculated by the GTD method are found to be in excellent agreement with those calculated from an integral equation formulation. Using superposition the solution for array or aperture excitation of the rectangular cylinder is obtained. A computer program for this solution is included.

Kouyoumjian, R. G.↗
NASA NTRS1991

Diffraction image formation in optical systems with polarization aberrations. II - Amplitude response matrices for rotationally symmetric systems

In the previous paper in this series (McGuire and Chipman, 1990), a formulation was established for the calculation and analysis of diffraction image quality in polarizing optical systems illuminated with partially polarized, partially coherent light. In the present paper, the effect of second- and fourth-order polarization aberrations on the image plane diffraction patterns are examined. The amplitude response matrix is calculated for optical systems with small numerical apertures. Numerical results are presented for optical systems with circular apertures for three of the aberration types.

Mcguire, James P., Jr.↗
NASA NTRS1988

Scattering patterns of dihedral corner reflectors with impedance surface impedances

The radar cross section patterns of lossy dihedral corner reflectors are calculated using a uniform geometrical theory of diffraction for impedance surfaces. All terms of up to third order reflections are considered for patterns in the principal plane. The surface waves are included whenever they exist for reactive surface impedances. The dihedral corner reflectors examined have right, obtuse, and acute interior angles, and patterns over the entire 360 deg azimuthal plane are calculated. The surface impedances can be different on the four faces of the dihedral corner reflector; however, the surface impedance must be uniform over each face. Computed cross sections are compared with a moment method technique for a dielectric/ferrite absorber coating on a metallic corner reflector. The analysis of the dihedral corner reflector is important because it demonstrates many of the important scattering contributors of complex targets including both interior and exterior wedge diffraction, half-plane diffraction, and dominant multiple reflections and diffractions.

Balanis, Constantine A.↗
NASA NTRS1989

RCS analysis and reduction for lossy dihedral corner reflectors

The radar-cross-section (RCS) patterns of lossy dihedral corner reflectors are calculated, using a uniform geometrical theory of diffraction for impedance surfaces. All terms of up to third-order reflections and diffractions are considered for patterns in the principal plane. The surface waves are included whenever they exist for reactive surface impedances. The dihedral corner reflectors examined have right, obtuse, and acute interior angles, and patterns over the entire 360 deg azimuthal plane are calculated. The surface impedances can be different on the four faces of the dihedral corner reflector; however, the surface impedance must be uniform over each face. Computed cross sections are compared with the results of a moment-method technique for a dielectric/ferrite absorber coating on a metallic corner reflector.

Griesser, Timothy↗
NASA NTRS1993

Operation of the helicopter antenna radiation prediction code

HARP is a front end as well as a back end for the AMC and NEWAIR computer codes. These codes use the Method of Moments (MM) and the Uniform Geometrical Theory of Diffraction (UTD), respectively, to calculate the electromagnetic radiation patterns for antennas on aircraft. The major difficulty in using these codes is in the creation of proper input files for particular aircraft and in verifying that these files are, in fact, what is intended. HARP creates these input files in a consistent manner and allows the user to verify them for correctness using sophisticated 2 and 3D graphics. After antenna field patterns are calculated using either MM or UTD, HARP can display the results on the user's screen or provide hardcopy output. Because the process of collecting data, building the 3D models, and obtaining the calculated field patterns was completely automated by HARP, the researcher's productivity can be many times what it could be if these operations had to be done by hand. A complete, step by step, guide is provided so that the researcher can quickly learn to make use of all the capabilities of HARP.

Braeden, E. W.↗
NASA NTRS2002

Analysis of Short and Long Range Atomic Order in Nanocrystalline Diamonds with Application of Powder Diffractometry

Fundamental limitations, with respect to nanocrystalline materials, of the traditional elaboration of powder diffraction data like the Rietveld method are discussed. A tentative method of the analysis of powder diffraction patterns of nanocrystals is introduced which is based on the examination of the variation of lattice parameters calculated from individual Bragg lines (named the "apparent lattice parameter", alp). We examine the application of our methodology using theoretical diffraction patterns computed for models of nanocrystals with a perfect crystal lattice and for grains with a two-phase, core-shell structure. We use the method for the analysis of X-ray and neutron experimental diffraction data of nanocrystalline diamond powders of 4, 6 and 12 nm in diameter. The effects of an internal pressure and strain at the grain surface is discussed. This is based on the dependence of the alp values oil the diffraction vector Q and on the PDF analysis. It is shown, that the experimental results support well the concept of the two-phase structure of nanocrystalline diamond.

Palosz, B.↗
DOE OSTI2020

Chemical Bonding Governs Complex Magnetism in MnPt 5 P

Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid-state materials. MnPt 5 P, a derivative of the rare-earth-free ferromagnetic MnPt 5 As, was discovered and is presented in this work. Specifically, MnPt 5 P was synthesized, and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt 5 P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt 12 polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt 5 As, the magnetic properties measurements on MnPt 5 P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals is critical for both the structural stability and observed magnetic properties. Semiempirical molecular orbitals calculations on both MnPt 5 P and MnPt 5 As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt 5 P may cause the different magnetic behavior in MnPt 5 P compared to MnPt 5 As. The discovery of MnPt 5 P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with the strong spin–orbit coupling (SOC) effect.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A database of synthetic inelastic neutron scattering spectra from molecules and crystals

Abstract Inelastic neutron scattering (INS) is a powerful tool to study the vibrational dynamics in a material. The analysis and interpretation of the INS spectra, however, are often nontrivial. Unlike diffraction, for which one can quickly calculate the scattering pattern from the structure, the calculation of INS spectra from the structure involves multiple steps requiring significant experience and computational resources. To overcome this barrier, a database of INS spectra consisting of commonly seen materials will be a valuable reference, and it will also lay the foundation of advanced data-driven analysis and interpretation of INS spectra. Here we report such a database compiled for over 20,000 organic molecules and over 10,000 inorganic crystals. The INS spectra are obtained from a streamlined workflow, and the synthetic INS spectra are also verified by available experimental data. The database is expected to greatly facilitate INS data analysis, and it can also enable the utilization of advanced analytics such as data mining and machine learning. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1983

The finite ground plane effect on the microstrip antenna radiation patterns

The uniform geometrical theory of diffraction (GTD) is employed for calculating the edge diffracted fields from the finite ground plane of a microstrip antenna. The source field from the radiating patch is calculated by two different methods: the slot theory and the modal expansion theory. Many numerical and measured results are presented to demonstrate the accuracy of the calculations and the finite ground plane edge effect.

Huang, J.↗
NASA NTRS1982

Cube-Corner Retroreflector Modeling

Collection of computer programs analyzes arrays of optical cube corners used in laser ranging. Programs compute impulse-response and interference effects of reflected pulses from optical cube corners and calculates interference-effects histogram and far-field diffraction patterns.

Kirk, J. G.↗
NASA NTRS1978

Phase-A COBE study

A scaled version of a conical apodizing horm similar to the one used in the Cosmic Background Explorer as the antenna for the far infrared absolute spectrometer (FIRAS) was tested to determine its diffraction patterns. The test transmitter used and results are described. Calculation of the tradeoff between noise and spectral resolution for the FIRAS are examined. Flexural transports, the optical properties of the Martin-Pupplet polarizing interferometer, and radiation absorption of thin bismuth films are also discussed.

Source record↗
DOE OSTI2024

Structural anisotropy in Sb thin films

Sb thin films have attracted wide interest due to their tunable band structure, topological phases, high electron mobility, and thermoelectric properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by molecular beam epitaxy. We find a novel anisotropic directional dependence on their structural, morphological, and electronic properties. The origin of the anisotropic features is elucidated using first-principles density functional theory (DFT) calculations. The growth regime of crystalline and amorphous Sb thin films was determined by mapping the surface reconstruction phase diagram of the GaSb(001) surface under Sb 2 flux, with confirmation of structural characterizations. Crystalline Sb thin films show a rhombohedral crystal structure along the rhombohedral (211) surface orientation parallel to the cubic (001) surface orientation of the GaSb substrate. At this coherent interface, Sb atoms are aligned with the GaSb lattice along the [1̄10] crystallographic direction but are not aligned well along the [110] crystallographic direction, which results in anisotropic features in reflection of high-energy electron diffraction patterns, misfit dislocation formation, surface morphology, and transport properties. Our DFT calculations show that the preferential orientation of the rhombohedral Sb (211) plane may originate from the GaSb surface, where Sb atoms align with the Ga and Sb atoms on the reconstructed surface. The formation energy calculations confirm the stability of the experimentally observed structures. Our results provide optimal film growth conditions for further studies of novel properties of Bi 1-x Sb x thin films with similar lattice parameters and an identical crystal structure, as well as functional heterostructures of them with III–V semiconductor layers along the (001) surface orientation, supported by a theoretical understanding of the anisotropic film orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Disentangling multiple scattering with deep learning: application to strain mapping from electron diffraction patterns

Abstract A fast, robust pipeline for strain mapping of crystalline materials is important for many technological applications. Scanning electron nanodiffraction allows us to calculate strain maps with high accuracy and spatial resolutions, but this technique is limited when the electron beam undergoes multiple scattering. Deep-learning methods have the potential to invert these complex signals, but require a large number of training examples. We implement a Fourier space, complex-valued deep-neural network, FCU-Net, to invert highly nonlinear electron diffraction patterns into the corresponding quantitative structure factor images. FCU-Net was trained using over 200,000 unique simulated dynamical diffraction patterns from different combinations of crystal structures, orientations, thicknesses, and microscope parameters, which are augmented with experimental artifacts. We evaluated FCU-Net against simulated and experimental datasets, where it substantially outperforms conventional analysis methods. Our code, models, and training library are open-source and may be adapted to different diffraction measurement problems.

36 MATERIALS SCIENCE↗
NASA NTRS1985

Elastic scattering of alpha particles and the phase of the nucleon-nucleon scattering amplitude

Glauber theory can describe elastic scattering of alpha particles by He-4, He-3, H-2, and H-1 at 7 GeV/c if the phase of the nucleon-nucleon elastic-scattering amplitude varies with momentum transfer. The phase variation leads to diffraction patterns differing markedly from those typical of constant-phase calculations and greatly affects the magnitudes of the intensities. These changes are mainly due to changes in the interference between amplitudes for different orders of multiple scattering and to a decrease in their moduli.

Franco, V.↗
NASA NTRSDate not supplied

Alignment and Verification Testing of the GPS LRA Test Bed

The LRCTF (Laser Ranging Characterization and Test Facility) is a unique facility built at NASA GSFC to provide thermal-optical testing of the next generation GPS LRA (Global Positioning Satellite’s Laser Retroreflector Array) laser ranging target. The 400mm diameter target is an array consisting of 48 total internal reflection retroreflectors and has an optical cross section requirement of 100 MSM (million square meters). To verify that the array meets this requirement during on-orbit conditions, the LRCTF is equipped with a 400mm test beam, a data product output consisting of full aperture FFDPs (Far Field Diffraction Patterns) and a thermal chamber. The FFDPs are used to calculate the OCS. This paper will describe the facility design, alignment approach, and verification process.

Patricia Lyons↗