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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Full spectrum optical constant interface to the Materials Project

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the visible and ultraviolet to hard x-ray wavelengths based on the real-space Green’s function code FEFF10 and structural data from the Materials Project (MP). The Corvus workflow manager and its associated tools provide an interface to FEFF10 and the MP database. The workflow parallelizes the FEFF computations of optical constants over all absorption edges for each material in the MP database specified by a unique MP-ID. The workflow tools determine the distribution of computational resources needed for that case. Similarly, the optical constants for selected sets of materials can be computed in a single-shot. Additionally, to illustrate the approach, we present results for several elemental solids in the periodic table, as well as a sample compound, and compare our predictions with experimental results. In addition, we provide a database of calculated results for all elements for which there is a stable elemental solid at standard conditions available in the Materials Project database. As in x-ray absorption spectra, these results are interpreted in terms of an atomic-like background and fine-structure contributions.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Yb Substitution and Ultralow Thermal Conductivity of the Ca 3– x Yb x AlSb 3 (0 ≤ x ≤ 0.81(1)) System

Here, a series of Yb-substituted Zintl phases in the Ca 3–x Yb x AlSb 3 (0 ≤ x ≤ 0.81(1)) system has been synthesized by initial arc melting and post-heat treatment, and their isotypic crystal structures were characterized by both powder and single crystal X-ray diffraction analysis. All four title compounds adopted the Ca 3 AlAs 3 -type structure (space group Pnma, Pearson code oP28, Z = 4). The overall structure can be described as a combination of the 1-dimensional (1D) infinite chain of ∞ 1 [Al(Sb 2 Sb 2/2 )] formed by two vertices sharing [AlSb 4 ] tetrahedral moieties and three Ca 2+ /Yb 2+ mixed sites located in between these 1D chains. The charge balance and the resultant independency of the 1D chains in the title system were explained by the Zintl-Klemm formalism [Ca 2+ /Yb 2+ ] 3 [(4b-Al 1– )(1b-Sb 2– ) 2 (2b-Sb 1– ) 2/2 ]. A series of DFT calculations proved that (1) the band overlap between the d-orbital states from two types of cations and the p-orbital states from Sb at the high symmetry Γ point implied a heavily doped degenerate semiconducting behavior of the quaternary Ca 2 YbAlSb 3 model and (2) the site preference of Yb for the M1 site was due to the electronic-factor criterion based on the Q values of each atomic site. The electron localization function calculations also proved that the two different shapes of lone pairs of the Sb atoms—the “umbrella-shape” and the “C-shape”—are determined by local geometry and the coordination environment on the anionic frameworks. Thermoelectric measurements of the quaternary title compound Ca 2.19(1) Yb 0.81 AlSb 3 showed an approximately two times larger ZT value than that of ternary Ca 3 AlSb 3 at 623 K due to increased electrical conductivity and ultralow thermal conductivity originated from Yb substitution for Ca.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effect of the space weather conditions on the Earth magnetosphere soft X-ray emissivity

The aim of the study is to model and characterize the soft X-ray emissivity on the Earth magnetosphere for different space weather conditions (SWC), providing information to interpret the soft X-ray measurements of the Solar wind Magnetosphere Ionosphere Link Explorer space mission. The MHD code pluto in spherical coordinates is used to perform parametric studies with respect to the solar wind (SW) dynamic pressure (considering density and velocity effects independently) as well as the IMF intensity and orientation, predicting the soft X-ray emissivity for different SWC. The integrated soft X-ray emissivity inside the magnetosheath is calculated as a proxy of the soft X-ray emission dependencies with the SWC independently of the satellite orbit and camera line of sight. The analysis indicates fluctuations of the interplanetary magnetic field (IMF) orientation and magnitude may significantly affect the measured soft X-ray emission although changes in the SW dynamic pressure should be the main source of variability. The southward IMF orientation leads to the configuration with the largest soft X-ray emissivity and northward to the lowest. Strongly distorted magnetospheres explored in configurations showing SW and IMF parameters comparable to the impact of interplanetary coronal mass ejections may show a decrease of the soft X-ray emissivity as the IMF magnitude increases, explained by the strong magnetosphere compression and constriction of the magnetosheath region where the soft X-ray emissivity maximum is located. The simulations also indicate large excursions of the soft X-ray emissivity maximum inside the magnetosheath as the IMF magnitude and SW dynamic pressure fluctuate particularly for radial and ecliptic IMF orientations.

Earth↗
DOE OSTI2021

Advanced calculations of X-ray spectroscopies with FEFF10 and Corvus

The real-space Green's function code FEFF has been extensively developed and used for calculations of X-ray and related spectra, including X-ray absorption (XAS), X-ray emission (XES), inelastic X-ray scattering, and electron energy-loss spectra. The code is particularly useful for the analysis and interpretation of the XAS fine-structure (EXAFS) and the near-edge structure (XANES) in materials throughout the periodic table. Nevertheless, many applications, such as non-equilibrium systems, and the analysis of ultra-fast pump–probe experiments, require extensions of the code including finite-temperature and auxiliary calculations of structure and vibrational properties. To enable these extensions, we have developed in tandem a new version FEFF10 and new FEFF -based workflows for the Corvus workflow manager, which allow users to easily augment the capabilities of FEFF10 via auxiliary codes. This coupling facilitates simplified input and automated calculations of spectra based on advanced theoretical techniques. The approach is illustrated with examples of high-temperature behavior, vibrational properties, many-body excitations in XAS, super-heavy materials, and fits of calculated spectra to experiment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Investigating Wireless Quantum Key Distribution for Advanced Reactor Communications

Remote operation of small modular reactor (SMR) facilities is an appealing prospect for streamlined operation costs, safety concerns, and user convenience. The ability to guarantee security of communication channels between offsite users and nuclear reactor facilities is critical to enabling remote operations, given the sensitive nature of reactor state data. This report proposes a configuration implementing quantum key distribution (QKD) and advanced encryption standard (AES) protocols to establish secure reactor data feeds. The model outlined, which utilizes the Argonne-developed SeQUeNCe software package and custom MATLAB code, determines free-space channel losses for microwave-band communications in a variety of weather conditions and simulates QKD via ground-satellite links. This report demonstrates the feasibility of repeatable, real-time key generation and distribution for this configuration towards enabling secure wireless reactor communications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Synthesis and Crystal Structure of the Zintl Phases Na2CaCdSb2, Na2SrCdSb2 and Na2EuCdSb2

This work details the synthesis and the crystal structures of the quaternary Zintl phases Na2CaCdSb2, Na2SrCdSb2 and Na2EuCdSb2. They are isostructural and their noncentrosymmetric structure is with the space group Pmc21 (Pearson code oP12). All structural work is carried out via single-crystal X-ray diffraction methods. The structure features [CdSb2]4– layers of corner-shared CdSb4 tetrahedra, which are stacked along the b-crystallographic axis and are separated by cations. The results from the structure refinements suggest that in addition to full cation ordering, which is typical for this structure, there also exists a possibility for an accommodation of a small degree of cation disorder.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1971

Implementation of radiation shielding calculation methods. Volume 1: Synopsis of methods and summary of results

The work performed in the following areas is summarized: (1) Analysis of Realistic nuclear-propelled vehicle was analyzed using the Marshall Space Flight Center computer code package. This code package includes one and two dimensional discrete ordinate transport, point kernel, and single scatter techniques, as well as cross section preparation and data processing codes, (2) Techniques were developed to improve the automated data transfer in the coupled computation method of the computer code package and improve the utilization of this code package on the Univac-1108 computer system. (3) The MSFC master data libraries were updated.

Capo, M. A.↗
NASA NTRS1973

An analytical procedure for evaluating shuttle abort staging aerodynamic characteristics

An engineering analysis and computer code (AERSEP) for predicting Space Shuttle Orbiter - HO Tank longitudinal aerodynamic characteristics during abort separation has been developed. Computed results are applicable at Mach numbers above 2 for angle-of-attack between plus or minus 10 degrees. No practical restrictions on orbiter-tank relative positioning are indicated for tank-under-orbiter configurations. Input data requirements and computer running times are minimal facilitating program use for parametric studies, test planning, and trajectory analysis. In a majority of cases AERSEP Orbiter-Tank interference predictions are as accurate as state-of-the-art estimates for interference-free or isolated-vehicle configurations. AERSEP isolated-orbiter predictions also show excellent correlation with data.

Meyer, R.↗
NASA NTRS1981

Marking parts to aid robot vision

The premarking of parts for subsequent identification by a robot vision system appears to be beneficial as an aid in the automation of certain tasks such as construction in space. A simple, color coded marking system is presented which allows a computer vision system to locate an object, calculate its orientation, and determine its identity. Such a system has the potential to operate accurately, and because the computer shape analysis problem has been simplified, it has the ability to operate in real time.

Bales, J. W.↗
NASA NTRS1980

Criteria for fragmentation in a collapsing rotating cloud

The isothermal collapse of a rotating protostar with pressure and self-gravity is calculated by a hydrodynamic computer code that treats three space dimensions. A number of initial conditions are tested to determine the conditions under which a cloud is unstable to fragmentation. It is shown that fragmentation does not proceed to a significant extent during the first free-fall time, but that in most cases fragmentation has occurred by 1.5 to 2 times the initial free-fall time. The extent to which the density in the fragments is enhanced over that in their surroundings on this time scale depends on the initial ratio of thermal to gravitational energy, but is only weakly dependent on the type and amplitude of the perturbation and on the initial rotational energy.

Bodenheimer, P.↗
NASA NTRS1983

High angle of attack inviscid flow calculations over a Shuttle-like vehicle with comparisons to flight data

Recent advances in computational techniques and computer hardware have made it possible to attack the problem of computing steady-state inviscid flowfields over complex three-dimensional bodies such as the Space Shuttle Orbiter. Certain problems have arisen in connection with cases involving high angles of attack. Weilmuenster et al. (1981, 1982) have, therefore, presented a time asymptotic computational method, HALIS, designed to handle the high angle-of-attack problem for the inviscid flow over the Space Shuttle vehicle. The code was modified to include all of the Shuttle vehicle forward of the wing root. Body surface pressures generated by the HALIS code were shown to be in excellent agreement with flight pressures measured on the Shuttle vehicle. In the present investigation, results from the HALIS code, which has been extended to cover the first 1212 inches of the Shuttle vehicle, are compared with flight surface pressures. Shock shapes at several angles of attack are also presented.

Weilmuenster, K. J.↗
NASA NTRS1987

Real time animation of space plasma phenomena

In pursuit of real time animation of computer simulated space plasma phenomena, the code was rewritten for the Massively Parallel Processor (MPP). The program creates a dynamic representation of the global bowshock which is based on actual spacecraft data and designed for three dimensional graphic output. This output consists of time slice sequences which make up the frames of the animation. With the MPP, 16384, 512 or 4 frames can be calculated simultaneously depending upon which characteristic is being computed. The run time was greatly reduced which promotes the rapid sequence of images and makes real time animation a foreseeable goal. The addition of more complex phenomenology in the constructed computer images is now possible and work proceeds to generate these images.

Jordan, K. F.↗
NASA NTRS1987

The design plan of a VLSI single chip (255, 223) Reed-Solomon decoder

The very large-scale integration (VLSI) architecture of a single chip (255, 223) Reed-Solomon decoder for decoding both errors and erasures is described. A decoding failure detection capability is also included in this system so that the decoder will recognize a failure to decode instead of introducing additional errors. This could happen whenever the received word contains too many errors and erasures for the code to correct. The number of transistors needed to implement this decoder is estimated at about 75,000 if the delay for received message is not included. This is in contrast to the older transform decoding algorithm which needs about 100,000 transistors. However, the transform decoder is simpler in architecture than the time decoder. It is therefore possible to implement a single chip (255, 223) Reed-Solomon decoder with today's VLSI technology. An implementation strategy for the decoder system is presented. This represents the first step in a plan to take advantage of advanced coding techniques to realize a 2.0 dB coding gain for future space missions.

Hsu, I. S.↗
NASA NTRS1988

Orthogonal patterns in binary neural networks

A binary neural network that stores only mutually orthogonal patterns is shown to converge, when probed by any pattern, to a pattern in the memory space, i.e., the space spanned by the stored patterns. The latter are shown to be the only members of the memory space under a certain coding condition, which allows maximum storage of M=(2N) sup 0.5 patterns, where N is the number of neurons. The stored patterns are shown to have basins of attraction of radius N/(2M), within which errors are corrected with probability 1 in a single update cycle. When the probe falls outside these regions, the error correction capability can still be increased to 1 by repeatedly running the network with the same probe.

Baram, Yoram↗
NASA NTRS1989

Computational Methods for Structural Mechanics and Dynamics

Topics addressed include: transient dynamics; transient finite element method; transient analysis in impact and crash dynamic studies; multibody computer codes; dynamic analysis of space structures; multibody mechanics and manipulators; spatial and coplanar linkage systems; flexible body simulation; multibody dynamics; dynamical systems; and nonlinear characteristics of joints.

Stroud, W. Jefferson↗
NASA NTRS1990

Radiation protection effectiveness of a proposed magnetic shielding concept for manned Mars missions

The effectiveness of a proposed concept for shielding a manned Mars vehicle using a confined magnetic field configuration is evaluated by computing estimated crew radiation exposures resulting from galactic cosmic rays and a large solar flare event. In the study the incident radiation spectra are transported through the spacecraft structure/magnetic shield using the deterministic space radiation transport computer codes developed at Langley Research Center. The calculated exposures unequivocally demonstrate that magnetic shielding could provide an effective barrier against solar flare protons but is virtually transparent to the more energetic galactic cosmic rays. It is then demonstrated that through proper selection of materials and shield configuration, adequate and reliable bulk material shielding can be provided for the same total mass as needed to generate and support the more risky magnetic field configuration.

Townsend, Lawrence W.↗