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At least 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Informed unsupervised machine learning analysis of dislocation microstructure from high-resolution differential aperture X-ray structural microscopy data

This study leverages high-resolution differential-aperture X-ray structural microscopy (DAXM) to probe the local dislocation structure in deformed 304L-stainless steel at small strain, by measuring the lattice rotation and deviatoric elastic strain with a sub-micron resolution. For a single grain in a polycrystalline specimen, the measured lattice rotation field over the measured volume exhibited a multimodal distribution while the deviatoric elastic strain showed a single-mode distribution. An unsupervised Cauchy mixture machine learning model was developed to resolve the multimodal distribution of the lattice rotation. By mapping the lattice rotation data associated with each Cauchy peak in the model back onto the measured volume, we identify contiguous regions of the crystal rotated near the average values corresponding to the peaks of the overall rotation distribution. These regions represent the grain subdivision in the microstructure. Finally, the dislocation density tensor was also computed and its norm was laid over the rotation field to detect the subgrain boundaries. This step provided a validation of the Cauchy mixture model for the analysis of the lattice rotation distribution. The current study highlights the integration of advanced X-ray microscopy techniques with data-driven analysis methods to uncover detailed microstructure scales in deformed crystals.

Machine learning; Lattice rotation; High-energy X-↗
DOE OSTI2019

Three-dimensional geologic mapping to assess geothermal potential: examples from Nevada and Oregon

Geologic structure plays an important role in controlling fluid flow in geothermal systems. In particular, very complex structural settings, consisting of many closely spaced and intersecting faults, host many geothermal systems. To elucidate the key geologic factors that affect fault-controlled geothermal circulation, it is critical to precisely characterize the structural and stratigraphic geometries in these complex settings. Here, we present a methodology and the results of 3D geologic analyses of two geothermal systems in the Basin and Range, USA. This methodology is a quantitative and geologically focused technique that can be used to precisely characterize geothermal areas, in a time when future geothermal growth demands increased exploration precision and efficiency. Surficial and subsurface geologic and geophysical data are synthesized in the construction of detailed 3D geologic maps of geothermal areas. Based on these 3D geologic maps, we examine several geologic attributes that control permeability development and geothermal fluid flow along faults. We use the stress state of faults and the distribution of structural discontinuities (i.e., fault intersections and fault terminations) to identify locations of upflow along faults in these geothermal systems. These results and the methodology presented herein are directly applicable to structurally controlled geothermal fields in the Basin and Range and worldwide. As development focus shifts toward blind geothermal resources, integration of precisely characterized subsurface structural information into exploration methods will be increasingly critical to continued growth in geothermal exploration and development.

15 GEOTHERMAL ENERGY↗
DOE OSTI2018

OpenMP in VASP: Threading and SIMD

Abstract The Vienna Ab initio Simulation Package (VASP) is a widely used electronic structure code that originally exploits process‐level parallelism through the Message Passing Interface (MPI) for work distribution within and across nodes. Architectural changes of modern parallel processors urge programmers to address thread‐ and data‐level parallelism as well to benefit most from the available compute resources within a node. We describe for VASP how to approach for an MPI + OpenMP parallelization including data‐level parallelism through OpenMP SIMD constructs together with a generic high‐level vector coding scheme. We can demonstrate an improved scalability of VASP and more than 20% gain over the MPI‐only version as well as a 2× increased performance of collective operations using the multiple‐endpoint MPI feature. The high‐level vector coding scheme applied to VASP's general gradient approximation routine gives up 9× performance gain on AVX512 platforms with the Intel compiler.

Wende, Florian↗
DOE OSTI2023

Modeling Short-Range Order in Disordered Rocksalt Cathodes by Pair Distribution Function Analysis

Pair distribution function (PDF) analysis is a powerful technique for the characterization of short-range order (SRO) in disordered materials. Accurate interpretation of experimental PDF data is critically reliant on the development of structural models that can account for local variations in site occupancies and bond lengths. To this end, we outline an approach to model SRO using first-principles calculations based on the cluster-expansion formalism. These methods are validated on neutron scattering data from two disordered rocksalt oxyfluorides, Li 1.3 Mn 0.4 Ti 0.3 O 1.7 F 0.3 and Li 1.3 Mn 0.4 Nb 0.2 Ti 0.1 O 1.7 F 0.3 . For each composition, we demonstrate that an average structure without any SRO fails to reproduce several key features in the experimental PDF. To pinpoint the origin of the suspected SRO in these materials, configurational and displacive effects were separately investigated using two disparate models. Special quasi-random structures were relaxed using density functional theory to account for local changes in bond lengths while maintaining a near-random ionic configuration. This leads to slightly improved accuracy but still misrepresents asymmetry in the first few peaks of the PDF. Monte Carlo simulations were performed to model configurational SRO on a fixed lattice, which by itself is shown to have a minimal influence on the PDF. Instead, we find that it is the bond length relaxations within environments created by SRO which controls the details of the PDF, thereby highlighting the subtle but important coupling between configurational and displacive SRO in disordered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of Active Sites in Pt-Based Nanoalloy Catalysts for the Oxidation of Carbonaceous Species by Combined in Situ Infrared Spectroscopy and Total X-ray Scattering

Here, we present results from combined in situ infrared spectroscopy and total X-ray scattering studies on the evolution of catalytically active sites in exemplary binary and ternary Pt-based nanoalloys during a sequence of CO oxidation–reactivation–CO oxidation reactions. We find that when within a particular compositional range, the fresh nanoalloys may exhibit high catalytic activity for low-temperature CO oxidation. Using surface-specific atomic pair distribution functions (PDFs) extracted from the in situ total X-ray scattering data, we find that, regardless of their chemical composition and initial catalytic activity, the fresh nanoalloys suffer a significant surface structural disorder during CO oxidation. Upon reactivation in oxygen atmosphere, the surface of used nanoalloy catalysts both partially oxidizes and orders. Remarkably, it largely retains its structural state when the nanoalloys are reused as CO oxidation catalysts. The seemingly inverse structural changes of studied nanoalloy catalysts occurring under CO oxidation and reactivation conditions affect the active sites on their surface significantly. In particular, through different mechanisms, both appear to reduce the CO binding strength to the nanoalloy’s surface and thus increase the catalytic stability of the nanoalloys. The findings provide clues for further optimization of nanoalloy catalysts for the oxidation of carbonaceous species through optimizing their composition, activation, and reactivation. Besides, the findings demonstrate the usefulness of combined in situ infrared spectroscopy and total X-ray scattering coupled to surface-specific atomic PDF analysis to the ongoing effort to produce advanced catalysts for environmentally and technologically important applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spectrally selective modulation of terahertz radiation beams

We report the results of an experimental study on the focusing of broadband terahertz (THz) radiation using lenses and Fresnel zone plates. The obtained data are compared with the results of numerical simulations. It is shown that the use of lenses for focusing THz radiation can lead to the appearance of a ring structure in the spatial distributions of its intensity. The use of Fresnel zone plates allows the spatial distribution of the THz radiation intensity to be varied at selected frequencies of the spectrum. (terahertz radiation)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

2024 roadmap on magnetic microscopy techniques and their applications in materials science

Considering the growing interest in magnetic materials for unconventional computing, data storage, and sensor applications, there is active research not only on material synthesis but also characterisation of their properties. In addition to structural and integral magnetic characterisations, imaging of magnetisation patterns, current distributions and magnetic fields at nano- and microscale is of major importance to understand the material responses and qualify them for specific applications. In this roadmap, we aim to cover a broad portfolio of techniques to perform nano- and microscale magnetic imaging using superconducting quantum interference devices, spin centre and Hall effect magnetometries, scanning probe microscopies, x-ray- and electron-based methods as well as magnetooptics and nanoscale magnetic resonance imaging. The roadmap is aimed as a single access point of information for experts in the field as well as the young generation of students outlining prospects of the development of magnetic imaging technologies for the upcoming decade with a focus on physics, materials science, and chemistry of planar, three-dimensional and geometrically curved objects of different material classes including two-dimensional materials, complex oxides, semi-metals, multiferroics, skyrmions, antiferromagnets, frustrated magnets, magnetic molecules/nanoparticles, ionic conductors, superconductors, spintronic and spinorbitronic materials.

2D materials↗
DOE OSTI2017

Recent Measurement of Flavor Asymmetry of Antiquarks in the Proton by Drell–Yan Experiment SeaQuest at Fermilab

A measurement of the flavor asymmetry of the antiquarks ($\bar{d}$ and $\bar{u}$) in the proton is described in this thesis. The proton consists of three valence quarks, sea quarks, and gluons. Antiquarks in the proton are sea quarks. They are generated from the gluon splitting: g → q + $\bar{q}$. According to QCD (Quantum Chromodynamics), the gluon splitting is independent of quark flavor. It suggests that the amounts of $\bar{d}$ and $\bar{u}$ should be the same in the proton. However, the NMC experiment at CERN found that the amount of $\bar{d}$ is larger than that of $\bar{u}$ in the proton using the deep inelastic scattering in 1991. This result is obtained for $\bar{d}$ and $\bar{u}$ integrated over Bjorken x. Bjorken x is the fraction of the momentum of the parton to that of the proton. The NA51 experiment (x ~ 0.2) at CERN and E866/NuSea experiment (0.015 < x < 0.35) at Fermilab measured the flavor asymmetry of the antiquarks ($\bar{d}$/$\bar{u}$) in the proton as a function of x using Drell–Yan process. The experiments reported that the flavor symmetry is broken over all measured x values. Understanding the flavor asymmetry of the antiquarks in the proton is a challenge of the QCD. The theo- retical investigation from the first principle of QCD such as lattice QCD calculation is important. In addition, the QCD effective models and hadron models such as the meson cloud model can also be tested with the flavor asymmetry of antiquarks. From the experimental side, it is important to measure with higher accuracy and in a wider x range. The SeaQuest (E906) experiment measures $\bar{d}$/$\bar{u}$ at large x (0.15 < x < 0.45) accurately to understand its behavior. The SeaQuest experiment is a Drell–Yan experiment at Fermi National Accelerator Laboratory (Fermilab). In the Drell–Yan process of proton-proton reaction, an antiquark in a proton and a quark in another proton annihilate and create a virtual photon, which then decays into a muon pair (q$\bar{q}$ → γ* → µ + µ - ). The SeaQuest experiment uses a 120 GeV proton beam extracted from Fermilab’s Main Injector. The proton beam interacts with hydrogen and deuterium targets. The SeaQuest spectrometer detects the muon pairs from the Drell–Yan process. The $\bar{d}$/$\bar{u}$ ratio at 0.1 < x < 0.58 is extracted from the number of detected Drell–Yan muon pairs. After the detector construction, commissioning run and detector upgrade, the SeaQuest experiment started the physics data acquisition from 2013. We finished so far three periods of physics data acquisition. The fourth period is in progress. The detector construction, detector performance evaluation, data taking and data analysis for the flavor asymmetry of the antiquarks $\bar{d}$/$\bar{u}$ in the proton are my contribution to SeaQuest. The cross section ratio of Drell–Yan process in p- p and p-d reactions is obtained from dimuon yields. In the experiment with high beam intensity, it is important to control the tracking efficiency of charged particles through the magnetic spectrometer. The tracking efficiency depends on the chamber occupancy, and the appropriate method for the correction is important. The chamber occupancy is the number of hits in drift chambers. A new method of the correction for the tracking efficiency is developed based on the occupancy, and applied to the data. This method reflects the real response of the drift chambers. Therefore, the systematic error is well controlled by this method. The flavor asymmetry of antiquarks is obtained at 0.1 < x < 0.58. At 0.1 < x < 0.45, the result is $\bar{d}$/$\bar{u}$ > 1. The result at 0.1 < x < 0.24 agrees with the E866 result. The result at x > 0.24, however, disagrees with the E866 result. The result at 0.45 < x < 0 the statistical errors. u¯ results extracted from experiments are used to investigate the validity of the theoretical models. The present experimental result provides the data points in wide x region. It is useful for understanding the proton structure in the light of QCD and effective hadron models. The present result has a practical application as well. Antiquark distributions are important as inputs to simulations of hadron reactions such as W± production in various experiments. The new knowledge on antiquark distributions helps to improve the precision of the simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Discovering Dark Matter Clumps and Primordial Particles with Galaxies

Cosmological observations and galaxy dynamics seem to imply that five out of six parts in mass of all matter in the universe is composed of dark matter, which is not accounted for by the Standard Model of particles. The cold dark matter (CDM) paradigm has been extremely successful at describing observations on large-cosmological scale. However, many different dark matter candidates have the same observable effects as CDM on large-length scales. One possible avenue to distinguish between these different models is to look on much smaller-length scales, where usually dark matter models become distinguishable. This research developed the theoretical framework and statistical tools needed to map the detailed distribution of dark matter on subgalactic scales using strong gravitational lensing. A second goal of this research was to build new statistical techniques that efficiently exploit the full power of cosmic-structure data from next-generation surveys. Galaxy clustering on large scales provides significant cosmological information through the power spectrum. Additional information can be gained from higher-order statistics. This research provided new ways to understand the initial conditions of the universe from current and upcoming cosmological surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

The X-ray morphology of the Perseus cluster of galaxies

Results are reported for a sounding-rocket measurement of the spatial distribution of the X-ray flux from the Perseus cluster of galaxies in the range from 0.5 to 4.5 keV. Two scans (N-S and E-W) were made along the line of galaxies extending from NGC 1275 to IC 310. A flux maximum is observed which is coincident with the location of NGC 1275, but the X-ray distribution is shown to exclude just a point source. More broadening is detected in the E-W direction, and a comparison with other X-ray and optical data indicates a complex structure for the cluster. A three-component model is proposed in which the total X-ray luminosity of the cluster may be a combination of contributions from a central point source (NGC 1275), a condensed disk-like region oriented edge-on along the line of galaxies, and a more symmetric region extending out to at least 1 deg.

Wolff, R. S.↗
NASA NTRS1984

Validation of water vapor results measured by the Limb Infrared Monitor of the Stratosphere experiment on Nimbus 7

In the LIMS experiment using thermal IR limb scanning to sound the composition and structure of the upper atmosphere, one of the LIMS channels was spectrally centered at 6.9 micrometers to measure the vertical profile and global distribution of stratospheric water vapor. This channel's characteristics, the data from it, and the steps taken to validate results are described. The mean difference between the LIMS measurements and data from 13 balloon underflights is about 0.6 ppmv with LIMS mixing ratios biased high; this difference is of about the same order as estimated LIMS accuracy and less than the sum of the errors for LIMS and the balloon techniques. In-orbit precision is 0.2-0.3 ppmv and accuracy is estimated at 20-30 percent from 50 mbar to the stratopause. An unexplained diurnal variation exists in the vertical profile data which is largest at the 1-mbar level and virtually nonexistent at 10 mbar; day values are higher than night. More confidence is placed in zonal mean distributions averaged over several days than in single profiles. A zonal mean pressure-latitude cross section is described for January 5-9, 1979.

Russell, J. M., III↗
NASA NTRS1985

The Crab Nebula and related supernova remnants; Proceedings of the Workshop, George Mason University, Fairfax, VA, October 11, 12, 1984

Papers are presented on the Crab Nebula's composition, helium distribution, outer structure and jet, and evolution. Attention is given to line emission from supernova remnants and charge transfer reactions, a magnetohydrodynamic model of the Crab Nebula and its radiation, inferences made using data on the pulsed flux from the crab pulsar, a new interpretation of the crab pulsar X-ray interpulse radiation, and evolutionary models of the Crab Nebula's progenitor. Other topics include the evolution of the centimeter flux of 3C58 and the Crab Nebula, a search for a shock wave around the Crab Nebula, high resolution radio studies of the Crab Nebula, supernova shell structure, and the nature of the remnant 0540-693 and its implications for the study of crablike remnants. Papers are also presented on X-ray observations of: Crab-like remnants, the Crab Nebula, the Vela X region, W28, and 3C400.2. Other papers include the 50 millisecond pulsar in the Large Magellanic Cloud and the X-ray pulse emission mechanism, optical emission from the plerionic core of CTB 80, and one-arcminute resolution observations of W50.

Kafatos, M. C.↗
NASA NTRS1988

Structural assessment of a space station solar dynamic heat receiver thermal energy storage canister

The structural performance of a space station thermal energy storage (TES) canister subject to orbital solar flux variation and engine cold start up operating conditions was assessed. The impact of working fluid temperature and salt-void distribution on the canister structure are assessed. Both analytical and experimental studies were conducted to determine the temperature distribution of the canister. Subsequent finite element structural analyses of the canister were performed using both analytically and experimentally obtained temperatures. The Arrhenius creep law was incorporated into the procedure, using secondary creep data for the canister material, Haynes 188 alloy. The predicted cyclic creep strain accumulations at the hot spot were used to assess the structural performance of the canister. In addition, the structural performance of the canister based on the analytically determined temperature was compared with that based on the experimentally measured temperature data.

Thompson, R. L.↗
NASA NTRS1990

Flutter Clearance of the F-14A Variable-Sweep Transition Flight Experiment Airplane, Phase 2

An F-14A aircraft was modified for use as the test-bed aircraft for the variable-sweep transition flight experiment (VSTFE) program. The VSTFE program was a laminar flow research program designed to measure the effects of wing sweep on laminar flow. The airplane was modified by adding an upper surface foam and fiberglass glove to the right wing. An existing left wing glove had been added for the previous phase of the program. Ground vibration and flight flutter testing were accomplished to verify the absence of aeroelastic instabilities within a flight envelope of Mach 0.9 or 450 knots, calibrated airspeed, whichever was less. Flight test data indicated satisfactory damping levels and trends for the elastic structural modes of the airplane. Ground vibration test data are presented along with in-flight frequency and damping estimates, time histories and power spectral densities of in-flight sensors, and pressure distribution data.

Freudinger, Lawrence C.↗
NASA NTRS1991

Atlas of the global distribution of atmospheric heating during the global weather experiment

Global distributions of atmospheric heating for the annual cycle of the Global Weather Experiment are estimated from the European Centre for Medium-Range Weather Forecasts (ECMWF) Level 3b data set. Distributions of monthly, seasonally, and annually averaged heating are presented for isentropic and isobaric layers within the troposphere and for the troposphere as a whole. The distributions depict a large-scale structure of atmospheric heating that appears spatially and temporally consistent with known features of the global circulation and the seasonal evolution.

Schaack, Todd K.↗
NASA NTRS1994

HRMA calibration handbook: EKC gravity compensated XRCF models

This document, consisting of hardcopy printout of explanatory text, figures, and tables, represents one incarnation of the AXAF high resolution mirror assembly (HRMA) Calibration Handbook. However, as we have envisioned it, the handbook also consists of electronic versions of this hardcopy printout (in the form of postscript files), the individual scripts which produced the various figures and the associated input data, the model raytrace files, and all scripts, parameter files, and input data necessary to generate the raytraces. These data are all available electronically as either ASCII or FITS files. The handbook is intended to be a living document and will be updated as new information and/or fabrication data on the HRMA are obtained, or when the need for additional results are indicated. The SAO Mission Support Team (MST) is developing a high fidelity HRMA model, consisting of analytical and numerical calculations, computer software, and databases of fundamental physical constants, laboratory measurements, configuration data, finite element models, AXAF assembly data, and so on. This model serves as the basis for the simulations presented in the handbook. The 'core' of the model is the raytrace package OSAC, which we have substantially modified and now refer to as SAOsac. One major structural modification to the software has been to utilize the UNIX binary pipe data transport mechanism for passing rays between program modules. This change has made it possible to simulate rays which are distributed randomly over the entrance aperture of the telescope. It has also resulted in a highly efficient system for tracing large numbers of rays. In one application to date (the analysis of VETA-I ring focus data) we have employed 2 x 10(exp 7) rays, a substantial improvement over the limit of 1 x 10(exp 4) rays in the original OSAC module. A second major modification is the manner in which SAOsac incorporates low spatial frequency surface errors into the geometric raytrace. The original OSAC included the ability to use Legendre-Fourier polynomials to describe deviations from the basic optical prescription. To this we have added bicubic splines to address a deficiency in the handling of the sharper deformations in the areas of mirror support pads. SAO has developed software (TRANS-FIT) to translate the most common finite element analysis models into these forms for incorporation into the raytrace program.

Tananbaum, H. D.↗
NASA NTRS2002

Heat Transfer in a Complex Trailing Edge Passage for a High Pressure Turbine Blade: Simulation Results - Part 2:

A combined experimental and numerical study to investigate the heat transfer distribution in a complex blade trailing edge passage was conducted. The geometry consists of a two pass serpentine passage with taper toward the trailing edge, as well as from hub to tip. The upflow channel has an average aspect ratio of roughly 14:1, while the exit passage aspect ratio is about 5:1. The upflow channel is split in an interrupted way and is smooth on the trailing edge side of the split and turbulated on the other side. A turning vane is placed near the tip of the upflow channel. Reynolds numbers in the range of 31,000 to 61,000, based on inlet conditions, were simulated numerically. The simulation was performed using the Glenn-HT code, a full three-dimensional Navier-Stokes solver using the Wilcox k-omega turbulence model. A structured multi-block grid is used with approximately 4.5 million cells and average y+ values on the order of unity. Pressure and heat transfer distributions are presented with comparison to the experimental data. While there are some regions with discrepancies, in general the agreement is very good for both pressure and heat transfer.

Rigby, David L.↗
NASA NTRS2003

Concepts and Development of Bio-Inspired Distributed Embedded Wired/Wireless Sensor Array Architectures for Acoustic Wave Sensing in Integrated Aerospace Vehicles

This paper discusses the modeling of acoustic emissions in plate structures and their sensing by embedded or surface bonded piezoelectric sensor arrays. Three different modeling efforts for acoustic emission (AE) wave generation and propagation are discussed briefly along with their advantages and disadvantages. Continuous sensors placed at right angles on a plate are being discussed as a new approach to measure and locate the source of acoustic waves. Evolutionary novel signal processing algorithms and bio-inspired distributed sensor array systems are used on large structures and integrated aerospace vehicles for AE source localization and preliminary results are presented. These systems allow for a great reduction in the amount of data that needs to be processed and also reduce the chances of false alarms from ambient noises. It is envisioned that these biomimetic sensor arrays and signal processing techniques will be useful for both wireless and wired sensor arrays for real time health monitoring of large integrated aerospace vehicles and earth fixed civil structures. The sensor array architectures can also be used with other types of sensors and for other applications.

Ghoshal, Anindya↗