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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Stochastic density functional theory: Real- and energy-space fragmentation for noise reduction

Stochastic density functional theory (sDFT) is becoming a valuable tool for studying ground-state properties of extended materials. The computational complexity of describing the Kohn-Sham orbitals is replaced by introducing a set of random (stochastic) orbitals leading to linear and often sub-linear scaling of certain ground-state observables at the account of introducing a statistical error. Schemes to reduce the noise are essential, for example, for determining the structure using the forces obtained from sDFT. Recently, we have introduced two embedding schemes to mitigate the statistical fluctuations in the electron density and resultant forces on the nuclei. Both techniques were based on fragmenting the system either in real space or slicing the occupied space into energy windows, allowing for a significant reduction in the statistical fluctuations. For chemical accuracy, further reduction of the noise is required, which could be achieved by increasing the number of stochastic orbitals. However, the convergence is relatively slow as the statistical error scales as 1 / N χ according to the central limit theorem, where N χ is the number of random orbitals. In this paper, we combined the embedding schemes mentioned above and introduced a new approach that builds on overlapped fragments and energy windows. The new approach significantly lowers the noise for ground-state properties, such as the electron density, total energy, and forces on the nuclei, as demonstrated for a G-center in bulk silicon.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1989

Solar Concentrator Advanced Development Program

The Solar Concentrator Advanced Development Project has successfully designed, fabricated, and tested a full scale prototypical solar dynamic concentrator for space station applications. A Truss Hexagonal Panel reflector was selected as a viable solar concentrator concept to be used for space station applications. This concentrator utilizes a modular design approach and is flexible in attainable flux profiles and assembly techniques. The detailed design of the concentrator, which included structural, thermal and optical analysis, identified the feasibility of the design and specific technologies that were required to fabricate it. The needed surface accuracy of the reflectors surface was found to be very tight, within 5 mrad RMS slope error, and results in very close tolerances for fabrication. To meet the design requirements, a modular structure composed of hexagonal panels was used. The panels, made up of graphite epoxy box beams provided the strength, stiffness and dimensional stability needed. All initial project requirements were met or exceeded by hardware demonstration. Initial testing of structural repeatability of a seven panel portion of the concentrator was followed by assembly and testing of the full nineteen panel structure. The testing, which consisted of theodolite and optical measurements over an assembly-disassembly-reassembly cycle, demonstrated that the concentrator maintained the as-built contour and optical characteristics. The facet development effort within the project, which included developing the vapor deposited reflective facet, produced a viable design with demonstrated optical characteristics that are within the project goals.

Knasel, Don↗

NASA NTRS2008

Piloted Simulation of Various Synthetic Vision Systems Terrain Portrayal and Guidance Symbology Concepts for Low Altitude En-Route Scenario

In support of the NASA Aviation Safety Program's Synthetic Vision Systems Project, a series of piloted simulations were conducted to explore and quantify the relationship between candidate Terrain Portrayal Concepts and Guidance Symbology Concepts, specific to General Aviation. The experiment scenario was based on a low altitude en route flight in Instrument Metrological Conditions in the central mountains of Alaska. A total of 18 general aviation pilots, with three levels of pilot experience, evaluated a test matrix of four terrain portrayal concepts and six guidance symbology concepts. Quantitative measures included various pilot/aircraft performance data, flight technical errors and flight control inputs. The qualitative measures included pilot comments and pilot responses to the structured questionnaires such as perceived workload, subjective situation awareness, pilot preferences, and the rare event recognition. There were statistically significant effects found from guidance symbology concepts and terrain portrayal concepts but no significant interactions between them. Lower flight technical errors and increased situation awareness were achieved using Synthetic Vision Systems displays, as compared to the baseline Pitch/Roll Flight Director and Blue Sky Brown Ground combination. Overall, those guidance symbology concepts that have both path based guidance cue and tunnel display performed better than the other guidance concepts.

Takallu, M. A.↗

DOE OSTI2025

High‐Asymmetry Metasurface: A New Solution for Terahertz Resonance via Active Learning‐Augmented Diffusion Model

Terahertz (THz) metamaterials with high‐figure‐of‐merit (high‐FoM) performance resonance are essential for advancing sensors, detectors, and imagers. Conventional designs focus on symmetric or low‐asymmetry geometric structures, leaving high‐asymmetry designs largely unexplored due to the inefficiency of trial‐and‐error‐based rational design. Recent deep learning techniques offer automation and acceleration but are constrained by the need for large datasets inherent to their data‐driven nature. Here, a novel prior knowledge‐guided generative model augmented by a physics‐constrained active learning mechanism to design high‐asymmetry metamaterials. An advanced diffusion model learns features from a small set of classical structures with high‐FoM THz resonance and generates new high‐asymmetry structures. To mitigate the limited number of classical structures, the generated high‐asymmetry structures are actively selected and integrated into the initial training dataset based on their physical characteristics. Experimental results demonstrate the superior resonance performance of the generated high‐asymmetry metamaterials over classical designs, exhibiting improvements exceeding 30% in key resonance metrics. Remarkably, this performance is attained using only 68 classical structures as the initial training dataset, significantly reducing the data requirements for deep learning‐based metamaterial design. The proposed scheme for generating high‐asymmetry structures provides a new effective and efficient solution for high‐FoM resonance, expanding applications in high‐sensitivity THz metadevices.

diffusion model↗

DOE OSTI2022

Multiscale analysis in solids with unseparated scales: fine-scale recovery, error estimation, and coarse-scale adaptivity

There are several engineering applications in which the assumptions of homogenization and scale separation may be violated, in particular, for metallic structures constructed through additive manufacturing. Instead of resorting to direct numerical simulation of the macroscale system with an embedded fine scale, an alternative approach is to use an approximate macroscale constitutive model, but then estimate the model-form error using a posteriori error estimation techniques and subsequently adapt the macroscale model to reduce the error for a given boundary value problem and quantity of interest. Here, we investigate this approach to multiscale analysis in solids with unseparated scales using the example of an additively manufactured metallic structure consisting of a polycrystalline microstructure that is neither periodic nor statistically homogeneous. As a first step to the general nonlinear case, we focus here on linear elasticity in which each grain within the polycrystal is linear elastic but anisotropic.

42 ENGINEERING↗

DOE OSTI2024

Error and Correction Analysis for the FFA@CEBAF Energy Upgrade

An energy upgrade design for the Continuous Electron Beam Accelerator Facility (CEBAF) is under development, using fixed field alternating gradient (FFA) return arcs to recirculate electron beam up to an additional five times through the accelerating structures at CEBAF. A necessary component of any large accelerator is a beam steering and optical correction system. Small environmental changes and system errors can lower beam quality or even shut down the machine; and in pursuit of the scientific mission of JLab, high quality electron beams must be delivered to the experimental halls on a predictable schedule. Correction in the novel FFA arcs of the current upgrade design is complicated by several factors. These complexities inform the choice of correction algorithm structure and parameter values. A baseline algorithm in addition to diagnostic and correction hardware configuration is presented. The effect of this correction protocol is shown with respect to estimated errors, and several possible extensions of the algorithm are discussed. This work presents an important proof of concept for the FFA@CEBAF design effort, and provides a functional correction strategy which may be simply adjusted and optimized for future design changes.

Coxe, Alex [Old Dominion Univ., Norfolk, VA (Unite↗

NASA NTRS1979

A cubic extended interior penalty function for structural optimization

This paper describes an optimization procedure for the minimum weight design of complex structures. The procedure is based on a new cubic extended interior penalty function (CEIPF) used with the sequence of unconstrained minimization technique (SUMT) and Newton's method. The Hessian matrix of the penalty function is approximated using only constraints and their derivatives. The CEIPF is designed to minimize the error in the approximation of the Hessian matrix, and as a result the number of structural analyses required is small and independent of the number of design variables. Three example problems are reported. The number of structural analyses is reduced by as much as 50 per cent below previously reported results.

Prasad, B.↗

NASA NTRS2014

The Uncertainty of Biomass Estimates from LiDAR and SAR Across a Boreal Forest Structure Gradient

In this study, weexamined the uncertainty of aboveground live biomass (AGB) estimates based on light detection and ranging (LiDAR) and synthetic aperture radar (SAR) measurements distributed across a low-biomass vegetation structure gradient fromforest to non-forest in boreal-like ecosystems. The conifer-dominant structure gradient was compiled from ground data amassed from multiple field expeditions in central Maine (USA), Aurskog (Norway), and across central Siberia (Russia). Single variable empirical models were built tomodel AGB fromremote sensingmetrics. Using thesemodels, we calculated a rootmean square error (RMSE) and a 95% confidence interval (CI) of the RMSE fromthe difference between the remote sensing AGB predictions and the ground reference AGB estimates within AGB intervals across a 0-100 Mg ha(exp.−1) boreal forest structure gradient. The results show that the error in AGB predictions (RMSE) and the error uncertainty (the CI) from LiDAR and SAR change across a forest gradient. The errors of airborne LiDAR and SAR metrics and spaceborne LiDAR platforms show a general trend of reduced relative errors as AGBmagnitudes increase, particularly from0 to 60 Mg ha (exp.−1). Empirical models relating spaceborne metrics to AGB and estimates of spaceborne LiDAR error uncertainty demonstrate the difficulty of characterizing differences in AGB at the site-level with current spaceborne sensors, particularly below 80 Mg ha (exp.−1) with less than 50-100% error.

Taiga↗

DOE OSTI2017

Non-local Thermodynamic Equilibrium Stellar Spectroscopy with 1D and 〈3D〉 Models. I. Methods and Application to Magnesium Abundances in Standard Stars

We determine Mg abundances in six Gaia benchmark stars using theoretical one-dimensional (1D) hydrostatic model atmospheres, as well as temporally and spatially averaged three-dimensional (〈3D〉) model atmospheres. The stars cover a range of T{sub eff} from 4700 to 6500 K, logg from 1.6 to 4.4 dex, and [Fe/H] from −3.0 dex to solar. Spectrum synthesis calculations are performed in local thermodynamic equilibrium (LTE) and in non-LTE (NLTE) using the oscillator strengths recently published by Pehlivan Rhodin et al. We find that: (a) Mg abundances determined from the infrared spectra are as accurate as the optical diagnostics, (b) the NLTE effects on Mg i line strengths and abundances in this sample of stars are minor (although for a few Mg i lines the NLTE effects on abundance exceed 0.6 dex in 〈3D〉 and 0.1 dex in 1D, (c) the solar Mg abundance is 7.56±0.05 dex (total error), in excellent agreement with the Mg abundance measured in CI chondritic meteorites, (d) the 1D NLTE and 〈3D〉 NLTE approaches can be used with confidence to analyze optical Mg i lines in spectra of dwarfs and sub-giants, but for red giants the Mg i 5711 Å line should be preferred, (e) low-excitation Mg i lines are sensitive to the atmospheric structure; for these lines, LTE calculations with 〈3D〉 models lead to significant systematic abundance errors. The methods developed in this work will be used to study Mg abundances of a large sample of stars in the next paper in the series.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Large scale structure reconstruction with short-wavelength modes

Large scale density modes are difficult to measure because they are sensitive to systematic observational errors in galaxy surveys, but we can study them indirectly by observing their impact on small scale perturbations. Cosmological perturbation theory predicts that second-order density inhomogeneities are a convolution of a short- and a long-wavelength mode. This arises physically because small scale structures grow at different rates depending on the large scale environment in which they reside. This induces an off-diagonal term in the two-point statistics in Fourier space that we use as the basis for a quadratic estimator for the large scale field. Here, we demonstrate that this quadratic estimator works well on an N-body simulation of size (2.5 h -1 Gpc) 3 . In particular, the quadratic estimator successfully reconstructs the long-wavelength modes using only small-scale information. This opens up novel opportunities to study structure on the largest observable scales.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. In this work, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2–0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2007

XML Flight/Ground Data Dictionary Management

A computer program generates Extensible Markup Language (XML) files that effect coupling between the command- and telemetry-handling software running aboard a spacecraft and the corresponding software running in ground support systems. The XML files are produced by use of information from the flight software and from flight-system engineering. The XML files are converted to legacy ground-system data formats for command and telemetry, transformed into Web-based and printed documentation, and used in developing new ground-system data-handling software. Previously, the information about telemetry and command was scattered in various paper documents that were not synchronized. The process of searching and reading the documents was time-consuming and introduced errors. In contrast, the XML files contain all of the information in one place. XML structures can evolve in such a manner as to enable the addition, to the XML files, of the metadata necessary to track the changes and the associated documentation. The use of this software has reduced the extent of manual operations in developing a ground data system, thereby saving considerable time and removing errors that previously arose in the translation and transcription of software information from the flight to the ground system.

Wright, Jesse↗

DOE OSTI2024

Distorted dislocation cores and asymmetric glide resistances in titanium

The determination of Critical Resolved Shear Stress (CRSS) in titanium for basal, prismatic, and pyramidal slip-planes without empirical constants is presented by combining Density Functional Theory (DFT) and anisotropic elasticity. A new mechanism leading to tension-compression (T-C) asymmetry in the CRSS levels has been revealed for the first time. The conditions for this asymmetry are established, involving a complex interplay between the dislocation core-structure and core-advance behavior. The three conditions for T-C asymmetry that need to be simultaneously satisfied can be summarized as: (1) a medium stacking fault width, d, (3 < d/b F < 10, where b F is the magnitude of the Burgers vector of the full dislocation), (2) an asymmetric core-structure of the extended dislocation (ξ 1 ≠ ξ 2 , where ξ 1 and ξ 2 are the core-widths of the first and second partials, respectively), and (3) intermittent motion of the partials (Δd/b F ≠ 0, where Δd is the magnitude of fluctuation in stacking fault width during intermittent motion). Pyramidal-slip in titanium satisfies all three conditions, resulting in significant T-C asymmetry. The CRSS theory considers a Wigner-Seitz (W-S) cell based domain area assigned to each lattice site for the calculations of core-energies accurately capturing the slip-plane lattice. The W-S based approach is essential due to the lower symmetry of the HCP crystal circumventing potential errors associated with the one-dimensional atomic-row approximation. Dislocation core structures are obtained for all the slip-systems in titanium showing significant distortion of the disregistry profile governing the core-advance behavior. The CRSS values predicted from the theory show agreement with the experimental CRSS levels reported in the literature.

Dislocation core↗

NASA NTRS1998

An Investigation of Reliability Models for Ceramic Matrix Composites and their Implementation into Finite Element Codes

The development of modeling approaches for the failure analysis of ceramic-based material systems used in high temperature environments was the primary objective of this research effort. These materials have the potential to support many key engineering technologies related to the design of aeropropulsion systems. Monolithic ceramics exhibit a number of useful properties such as retention of strength at high temperatures, chemical inertness, and low density. However, the use of monolithic ceramics has been limited by their inherent brittleness and a large variation in strength. This behavior has motivated material scientists to reinforce the monolithic material with a ceramic fiber. The addition of a second ceramic phase with an optimized interface increases toughness and marginally increases strength. The primary purpose of the fiber is to arrest crack growth, not to increase strength. The material systems of interest in this research effort were laminated ceramic matrix composites, as well as two- and three- dimensional fabric reinforced ceramic composites. These emerging composite systems can compete with metals in many demanding applications. However, the ongoing metamorphosis of ceramic composite material systems, and the lack of standardized design data has in the past tended to minimize research efforts related to structural analysis. Many structural components fabricated from ceramic matrix composites (CMC) have been designed by "trial and error." The justification for this approach lies in the fact that during the initial developmental phases for a material system fabrication issues are paramount. Emphasis is placed on demonstrating feasibility rather than fully understanding the processes controlling mechanical behavior. This is understandable during periods of rapid improvements in material properties for any composite system. But to avoid the ad hoc approach, the analytical methods developed under this effort can be used to develop rational structural design protocols.

Duffy, Stephen F.↗

NASA NTRS2016

Measurement and Modelling of Multicopter UAS Rotor Blades in Hover

Multicopters are becoming one of the more common and popular type of unmanned aircraft systems (UAS) which have both civilian and military applications. One example being the concept of drone deliveries proposed by the distribution company Amazon [1]. The electrical propulsion is considered to have both faster and easier deliveries and also environmental benefits compared to other vehicles that still use fossil fuel. Other examples include surveillance and just simple entertainment. The reason behind their success is often said to be due to their small size, relatively low cost, simple structure and finally simple usage. With an increase in the UAS market comes challenges in terms of security, as both people and other aircrafts could be harmed if not used correctly. Therefore further studies and regulations are needed to ensure that future use of drones, especially in the civilian and public sectors, are safe and efficient. Thorough research has been done on full scale, man or cargo transporting, helicopters so that most parts of flight and performance are fairly well understood. Yet not much of it have been verified for small multicopters. Until today many studies and research projects have been done on the control systems, navigation and aerodynamics of multicopters. Many of the methods used today for building multicopters involve a process of trial an error of what will work well together, and once that is accomplished some structural analysis of the multicopter bodies might be done to verify that the product will be strong enough and have a decent aerodynamic performance. However, not much has been done on the research of the rotor blades, especially in terms of structural stress analyses and ways to ensure that the commonly used parts are indeed safe and follow safety measures. Some producers claim that their propellers indeed have been tested, but again that usually tends towards simple fluid dynamic analyses and even simpler stress analyses. There is no real deflection measurement of said blades and all theory is today based on the theory developed for full scale helicopters. This report thus intends to highlight the problems that come with blade deflection theory and measurements for multicopters. This thesis starts with the introduction and problem formulation where the grounds for what the report contains are laid out. Then a literature review of the research within the area follows where previous and current research and methods are presented. In the background information and theory relevant to the area are presented. After that the methods and set up of the different experimental and computer simulation approaches are depicted. In the results section the obtained results are presented and compared. Lastly there is a discussion where the results and methods are evaluated and analyzed, followed by the most important conclusions.

Multicopter UAS Rotor Blades↗

DOE OSTI2021

Synthesis and Processing by Design of High-Nickel Cathode Materials

The high demand of lightweight, high energy density batteries for energy storage promotes new materials discovery and development. Despite the large number of battery materials being discovered, very few of them have been commercially deployed, mostly bottlenecked by synthesis and processing – namely, making certain phases with the desired structure and properties to meet the multifaceted performance requirements. Alternative to the traditional trial and error, we present here an in situ study aided synthesis- and processing-by-design approach. With specific examples, we illustrate how to use the approach to identify reaction pathways in synthesis and processing of high-Nickel (Ni) cathode materials for next-generation lithium-ion batteries, thereby ensuring precise control of their structure, morphology, and surface properties. Furthermore, perspectives are provided on the wide applicability of the approach to solving critical issues inherent to high-Ni cathodes and the new directions and opportunities in the area.

36 MATERIALS SCIENCE↗

NASA NTRS1986

The galaxy distribution and the large-scale structure of the universe

Data related to the large-scale galaxy distribution are discussed. The galaxy counts of Shane-Wirtanen (1967) are analyzed; the effects of residual systematic errors on the galaxy distribution measurements are considered. The analysis reveals that the Shane-Wirtanen data are not applicable to the study of large-scale structure. A model which is capable of measuring galaxy correlation functions on scales greater than about 10 Mpc is evaluated.

Geller, M. J.↗

NASA NTRS1992

Experimental measurement and theoretical modeling of microwave scattering and the structure of the sea surface influencing radar observations from space

The electromagnetic (EM) bias 'epsilon' is an error present in radar altimetry of the ocean due to the nonuniform reflection from wave troughs and crests. The EM bias is defined as the difference between the mean reflecting surface and the mean sea surface. A knowledge of the EM bias is necessary to permit error reduction in mean sea level measurements by satellite radar altimeters. Direct measurements of the EM bias were made from a Shell Offshore oil production platform in the Gulf of Mexico for a six month period during 1989 and 1990. Measurements of the EM bias were made at 5 and 14 Ghz. During the EM bias experiments by Melville et al., a wire wave gauge was used to obtain the modulation of the high frequency waves by the low frequency waves. It became apparent that the EM bias was primarily caused by the modulation of the short waves. This was reported by Arnold et al. The EM bias is explained using physical optics scattering and an empirical model for the short wave modulation. Measurements of the short wave modulation using a wire wave gauge demonstrated a linear dependence of the normalized bias on the short wave modulation strength, M. The theory accurately predicts this dependence by the relation epsilon = -alphaMH sub 1/3. The wind speed dependence of the normalized bias is explained by the dependence of the short wave modulation strength on the wind speed. While other effects such as long wave tilt and curvature will have an effect on the bias, the primary cause of the bias is shown to be due to the short wave modulation. This report will present a theory using physical optics scattering and an empirical model of the short wave modulation to estimate the EM bias. The estimated EM bias will be compared to measurements at C and Ku bands.

Arnold, David↗