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At least 613 records · Page 34

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DOE OSTI2018

Emphanitic anharmonicity in PbSe at high temperature and anomalous electronic properties in the Pb Q ( Q = S , Se , Te ) system

Here, the temperature dependence of the local structure of PbSe has been investigated using pair distribution function (PDF) analysis of x-ray and neutron powder diffraction data and density functional theory (DFT) calculations. Observation of non-Gaussian PDF peaks at high temperature indicates the presence of significant anharmonicity, which can be modeled as Pb off-centering along [100] directions that grows on warming similar to the behavior seen in PbTe and PbS and sometimes called emphanisis. Interestingly, the emphanitic response is smaller in PbSe than in both PbS and PbTe indicating a nonmonotonic response with chalcogen atomic number in the PbQ (Q = S, Se, Te) series. The DFT calculations indicate a correlation between band gap and the amplitude of [100] dipolar distortion, suggesting that emphanisis may be behind the anomalous composition and temperature dependencies of the band gaps in this series.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Validating first-principles molecular dynamics calculations of oxide/water interfaces with x-ray reflectivity data

Metal oxide/water interfaces play a crucial role in many electrochemical and photocatalytic processes, such as photoelectrochemical water splitting, the creation of fuel from sunlight, and electrochemical CO 2 reduction. First-principles electronic structure calculations can reveal unique insights into these processes, such as the role of the alignment of the oxide electronic energy levels with those of liquid water. An essential prerequisite for the success of such calculations is the ability to predict accurate structural models of these interfaces, which in turn requires careful experimental validation. Here we report a general, quantitative validation protocol for first-principles molecular dynamics simulations of oxide/aqueous interfaces. The approach makes direct comparisons of interfacial x-ray reflectivity (XR) signals from experimental measurements and those obtained from ab initio simulations with semilocal and van der Waals functionals. The protocol is demonstrated here for the case of the Al 2 O 3 (001)/water interface, one of the simplest oxide/water interfaces. We discuss the technical requirements needed for validation, including the choice of the density functional, the simulation cell size, and the optimal choice of the thermodynamic ensemble. Our results establish a general paradigm for the validation of structural models and interactions at solid/water interfaces derived from first-principles simulations. Furthermore, while there is qualitative agreement between the simulated structures and the experimental best-fit structure, direct comparisons of simulated and measured XR intensities show quantitative discrepancies that derive from both bulk regions (i.e., alumina and water) as well as the interfacial region, highlighting the need for accurate density functionals to properly describe interfacial interactions. Our results show that XR data are sensitive not only to the atomic structure (i.e., the atom locations) but also to the electron-density distributions in both the substrate and at the interface.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Potential of hotspot solar‐induced chlorophyll fluorescence for better tracking terrestrial photosynthesis

Abstract Remote sensing of solar‐induced fluorescence (SIF) opens a new window for quantifying a key ecological variable, the terrestrial ecosystem gross primary production (GPP), because of the revealed strong SIF–GPP correlation. However, similar to many other remotely sensed metrics, SIF observations suffer from the sun‐sensor geometry effects, which may have important impacts on the SIF–GPP relationship but remain poorly understood. Here we used remotely sensed SIF, globally distributed tower GPP data, and a mechanistic model to provide a systematic analysis. Our results reveal that leaf physiology, canopy structure, and sun‐sensor geometries all affect the SIF–GPP relationship. In particular, we found that SIF observations in the sun‐tracking hotspot direction can be a better proxy of GPP due to the similar responses of light use efficiency and SIF escaping probability in the hotspot direction to the increasing incoming solar radiation. Such conclusions are supported by a variety of modeling simulations and satellite observations over various plant function types, at different time scales and with satellite observational modes. This study demonstrates the potential and advantage of normalizing SIF observations to the hotspot direction for better global GPP estimations. This study also demonstrates the great potentials of current and future spaceborne sun‐tracking satellite missions for a significant improvement in measuring and monitoring, at a wide range of spatial and temporal scales, the changes in terrestrial ecosystem GPP in response to anticipated changes in the Earth's environmental conditions.

Hao, Dalei↗

DOE OSTI2019

Precision Measurement of the Proton Magnetic Form Factor at High Q2

Elastic electromagnetic form factors characterize the distribution of electric charge and magnetization current inside the nucleon and reflect the internal structure determined by Quantum Chromodynamics. Existing data on the proton magnetic form factor at high Q2 (the 4-momentum transfer squared) have large statistical and systematic uncertainties. The GMp experiment E12-07-108 was one of the first set of experiments to run in Hall A at Jefferson Lab after the 12 GeV upgrade with the goal of this experiment to precisely measure the electron-proton elastic cross section for Q2 up to 17 GeV2 with an accuracy of better than 2% - several times better than existing data in this Q2 range. This will allow further tests of form factor scaling predicted by pQCD and, additionally, will be an important benchmark for many other experiments where elastic electron-proton scattering is used for normalization. Since, GMp data were taken at lower ?(virtual photon polarization) than SLAC data, the measured cross sections recieve a smaller contribution from the electric form factor. This dissertation analyzed the GMp experiment data for five different kinematic settings determining the form factor with total uncertainties nearly two times smaller than the existing data at these Q2. This dissertation also presents the results of all Fall 2016 and Spring 2016 GMp experiment data. The proton magnetic form factors were extracted using both the Rosenbluth separation method and a parameterization of the form factor ratio (?pGpE=GpM) obtained from a fit to the existing cross section data. At the end of this thesis, the extracted GMp form factor data is compared to the existing data. The results for ?pGpE=GpM from Rosenbluth separations are found to be consistent with previous extractions, but with significantly reduced uncertainties, further highlighting the discrepancy with the polarization transfer technique. This data set can provide significant additional constraints on contributions from two-photon exchange.

Narayan Gautam, Thir↗

NASA NTRS1973

Capability of ERTS-1 imagery to investigate geological and structural features in a sedimentary basin (Bassin Parisien, France)

A preliminary study of the MSS imagery of a sedimentary basin whose structure is regular is reported. Crops and natural vegetation are distributed all over the site located under temperate climate. Ground data available concern plant species geology and tectonic and are correlated with results from ERTS 1 imagery. This comparison shows a good correlation. The main geological units are detected or enhanced by way of agricultural land use and/or natural vegetation. Alluvial deposits are outlined by vegetation grass land and poplar trees. Some spatial relationship of geostructures, suspected until now, are identified or extended in associating results from different spectral bands.

Cavelier, C.↗

NASA NTRS1985

Influence of meteorological conditions on aerosol vertical distribution and composition off the northeast American coastline

The size distribution and composition of lower tropospheric aerosols were measured off the northeast American coastline under clear air and disturbed meteorological conditions. Under the clear air conditions observed on 5 August 1982, with air flow from west to east, sulfate-rich stratified layers are the dominant feature of aerosol distribution in the lowest 3000 m of the troposphere. The encroachment of a warm frontal system over the study area on 9 August 1982 resulted in dramatic changes in aerosol distribution and composition prior to any precipitation, probably due to increased vertical mixing and dilution of pollutant aerosols. Chloride becomes the dominant water soluble anion in the lower 3000 m, primarily due to a several fold decrease in sulfate. Although these results are limited to only two sets of measurements, the data indicate the variability which can occur in the tropospheric vertical aerosol distributions at remote locations. A knowledge of the structure and stability of these stratified layers is of particular importance to studies of the ocean-troposphere chemistry problem.

Sebacher, D. I.↗

NASA NTRS1992

The constitution of the atmospheric layers and the extreme ultraviolet spectrum of hot hydrogen-rich white dwarfs

An analysis is presented of the atmospheric properties of hot, H-rich, DA white dwarfs that is based on optical, UV, and X-ray observations aimed at predicting detailed spectral properties of these stars in the range 80-800 A. The divergences between observations from a sample of 15 hot DA white dwarfs emitting in the EUV/soft X-ray range and pure H synthetic spectra calculated from a grid of model atmospheres characterized by Teff and g are examined. Seven out of 15 DA stars are found to consistently exhibit pure hydrogen atmospheres, the remaining seven stars showing inconsistency between FUV and EUV/soft X-ray data that can be explained by the presence of trace EUV/soft X-ray absorbers. Synthetic data are computed assuming two other possible chemical structures: photospheric traces of radiatively levitated heavy elements and a stratified hydrogen/helium distribution. Predictions about forthcoming medium-resolution observations of the EUV spectrum of selected hot H-rich white dwarfs are made.

Vennes, Stephane↗

NASA NTRS1993

Coupled ice-ocean variability in the Greenland Sea

A major surface feature of the Greenland Sea during winter is the frequent eastward extension of sea ice south of 75 deg N and an associated embayment to the north. These features are nominally connected with the East Greenland Current, and both the promontory) and the embayment are readily apparent on climatic ice charts. However, there are significant changes in these features on time-scales as short as a few days. Using a combination of satellite microwave images (SSM/I) of ice cover, meteorological data and in situ velocity, temperature and salinity records, we relate the ice distribution and its changes to the developing structure and circulation of the upper ocean during winter 1988-1989. Our measurements illustrate the preconditioning that leads to convective overturn, which in turn brings warmer water to the surface and results in the rapid disappearance of ice. In particular, the surface was cooled to the freezing point by early December and the salinity then increased through ice formation (about 0.016 m/d) and brine rejection. Once the vertical density gradient was sufficiently eroded, a period of high heat flux (greater than 300 W/sq m) in late January provided enough buoyancy loss to convectively mix the upper water column to at least 200 m. We estimate vertical velocities at about 3 cm/s downward during the initial sinking. The deepening of the thermocline raised surface temperatures by over 1 C resulting in nearly 1.5 x 105 km of ice-melt within two days. Average rates of ice retreat are about 2 km/d southwestward, generally consistent with a wind-driven flow. Comparison of hydrographic surveys from before and after the overturning indicate the fresh water was advected out of the area, possibly to the south and east of our moorings.

Roach, A. T.↗

NASA NTRS1997

Experimental Investigation of the Near Wall Flow Structure of a Low Reynolds Number 3-D Turbulent Boundary Layer

Laser Doppler velocimetry (LDV) measurements and hydrogen bubble flow visualization techniques were used to examine the near-wall flow structure of 2D and 3D turbulent boundary layers (TBLs) over a range of low Reynolds numbers. The goals of this research were (1) an increased understanding of the flow physics in the near wall region of turbulent boundary layers,(2) to observe and quantify differences between 2D and 3D TBL flow structures, and (3) to document Reynolds number effects for 3D TBLs. The LDV data have provided results detailing the turbulence structure of the 2D and 3D TBLs. These results include mean Reynolds stress distributions, flow skewing results, and U and V spectra. Effects of Reynolds number for the 3D flow were also examined. Comparison to results with the same 3D flow geometry but at a significantly higher Reynolds number provided unique insight into the structure of 3D TBLs. While the 3D mean and fluctuating velocities were found to be highly dependent on Reynolds number, a previously defined shear stress parameter was discovered to be invariant with Reynolds number. The hydrogen bubble technique was used as a flow visualization tool to examine the near-wall flow structure of 2D and 3D TBLs. Both the quantitative and qualitative results displayed larger turbulent fluctuations with more highly concentrated vorticity regions for the 2D flow.

FLOW VISUALIZATION↗

NASA NTRS2010

Estimating the Probability of Electrical Short Circuits from Tin Whiskers

To comply with lead-free legislation, many manufacturers have converted from tin-lead to pure tin finishes of electronic components. However, pure tin finishes have a greater propensity to grow tin whiskers than tin-lead finishes. Since tin whiskers present an electrical short circuit hazard in electronic components, simulations have been developed to quantify the risk of said short circuits occurring. Existing risk simulations make the assumption that when a free tin whisker has bridged two adjacent exposed electrical conductors, the result is an electrical short circuit. This conservative assumption is made because shorting is a random event that had an unknown probability associated with it. Note however that due to contact resistance electrical shorts may not occur at lower voltage levels. In our first article we developed an empirical probability model for tin whisker shorting. In this paper, we develop a more comprehensive empirical model using a refined experiment with a larger sample size, in which we studied the effect of varying voltage on the breakdown of the contact resistance which leads to a short circuit. From the resulting data we estimated the probability distribution of an electrical short, as a function of voltage. In addition, the unexpected polycrystalline structure seen in the focused ion beam (FIB) cross section in the first experiment was confirmed in this experiment using transmission electron microscopy (TEM). The FIB was also used to cross section two card guides to facilitate the measurement of the grain size of each card guide's tin plating to determine its finish .

Courey, Karim J.↗

NASA NTRS2009

Tin Whisker Electrical Short Circuit Characteristics

Existing risk simulations make the assumption that when a free tin whisker has bridged two adjacent exposed electrical conductors, the result is an electrical short circuit. This conservative assumption is made because shorting is a random event that has an unknown probability associated with it. Note however that due to contact resistance electrical shorts may not occur at lower voltage levels. In our first article we developed an empirical probability model for tin whisker shorting. In this paper, we develop a more comprehensive empirical model using a refined experiment with a larger sample size, in which we studied the effect of varying voltage on the breakdown of the contact resistance which leads to a short circuit. From the resulting data we estimated the probability distribution of an electrical short, as a function of voltage. In addition, the unexpected polycrystalline structure seen in the focused ion beam (FIB) cross section in the first experiment was confirmed in this experiment using transmission electron microscopy (TEM). The FIB was also used to cross section two card guides to facilitate the measurement of the grain size of each card guide's tin plating to determine its finish.

Courey, Karim J.↗

NASA NTRS2009

Developing an Empirical Model for Estimating the Probability of Electrical Short Circuits from Tin Whiskers

Courey, Karim J.↗

NASA NTRS2006

Implementing Access to Data Distributed on Many Processors

A reference architecture is defined for an object-oriented implementation of domains, arrays, and distributions written in the programming language Chapel. This technology primarily addresses domains that contain arrays that have regular index sets with the low-level implementation details being beyond the scope of this discussion. What is defined is a complete set of object-oriented operators that allows one to perform data distributions for domain arrays involving regular arithmetic index sets. What is unique is that these operators allow for the arbitrary regions of the arrays to be fragmented and distributed across multiple processors with a single point of access giving the programmer the illusion that all the elements are collocated on a single processor. Today's massively parallel High Productivity Computing Systems (HPCS) are characterized by a modular structure, with a large number of processing and memory units connected by a high-speed network. Locality of access as well as load balancing are primary concerns in these systems that are typically used for high-performance scientific computation. Data distributions address these issues by providing a range of methods for spreading large data sets across the components of a system. Over the past two decades, many languages, systems, tools, and libraries have been developed for the support of distributions. Since the performance of data parallel applications is directly influenced by the distribution strategy, users often resort to low-level programming models that allow fine-tuning of the distribution aspects affecting performance, but, at the same time, are tedious and error-prone. This technology presents a reusable design of a data-distribution framework for data parallel high-performance applications. Distributions are a means to express locality in systems composed of large numbers of processor and memory components connected by a network. Since distributions have a great effect on the performance of applications, it is important that the distribution strategy is flexible, so its behavior can change depending on the needs of the application. At the same time, high productivity concerns require that the user be shielded from error-prone, tedious details such as communication and synchronization.

James, Mark↗

DOE OSTI2024

Mapping domain structures near a grain boundary in a lead zirconate titanate ferroelectric film using X-ray nanodiffraction

The effect of an electric field on local domain structure near a 24° tilt grain boundary in a 200 nm-thick Pb(Zr 0.2 Ti 0.8 )O 3 bi-crystal ferroelectric film was probed using synchrotron nanodiffraction. The bi-crystal film was grown epitaxially on SrRuO 3 -coated (001) SrTiO 3 24° tilt bi-crystal substrates. From the nanodiffraction data, real-space maps of the ferroelectric domain structure around the grain boundary prior to and during application of a 200 kV cm −1 electric field were reconstructed. In the vicinity of the tilt grain boundary, the distributions of densities of c -type tetragonal domains with the c axis aligned with the film normal were calculated on the basis of diffracted intensity ratios of c - and a -type domains and reference powder diffraction data. Diffracted intensity was averaged along the grain boundary, and it was shown that the density of c -type tetragonal domains dropped to ∼50% of that of the bulk of the film over a range ±150 nm from the grain boundary. This work complements previous results acquired by band excitation piezoresponse force microscopy, suggesting that reduced nonlinear piezoelectric response around grain boundaries may be related to the change in domain structure, as well as to the possibility of increased pinning of domain wall motion. The implications of the results and analysis in terms of understanding the role of grain boundaries in affecting the nonlinear piezoelectric and dielectric responses of ferroelectric materials are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Quantifying dispersity in size and shape of nanoparticles from small-angle scattering data using machine learning based CREASE

Here, we use machine learning (ML) enhanced computational reverse engineering analysis of scattering experiments (CREASE) to interpret small-angle X-ray scattering (SAXS) data obtained from a system of nanoparticles without a priori knowledge of their exact shapes (e.g. spheres or ellipsoids), sizes (0.5–50 nm) and distributions. The SAXS measurements yielded three categories of scattering profiles exhibiting 'strong', 'weak' and 'no' features. Diminishing features (e.g. broadening or disappearing peaks) in scattering profiles have always been attributed to the presence of significant dispersity in the system. Such featureless SAXS data are not suitable for traditional analysis using analytical models. If one were to fit a relevant analytical model (e.g. the lmfit analytical model for polydisperse spheres) to these 'weak' and 'no' SAXS profiles from our nanoparticle systems, one would obtain non-unique interpretations of the data. Relying on electron microscopy to identify the distributions of nanoparticle shapes and sizes is also unfeasible, especially in high-throughput synthesis and characterization loops. In such situations, to identify the distributions of particle sizes and shapes that could be present in the sample, one must rely on methods like ML-CREASE to interpret the data quickly and output all relevant interpretations about the structure present in the system. The ML-CREASE optimization loop takes the experimental scattering profile as input and outputs multiple candidate solutions whose computed scattering profiles match the SAXS profile input. The ML-CREASE method outputs distributions of relevant structural features, such as the volume fraction of the nanoparticles in the system and the mean and standard deviation of the particle size and aspect ratio, assuming a type of distribution (e.g. normal, log-normal) for size and aspect ratio. We find that, for the SAXS profiles analyzed here, accounting for the shape dispersity along with size dispersity of the nanoparticles using ML-CREASE improved the match between the computed scattering profiles and input experimental profiles.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Adaptive Machine Learning for Bragg Coherent Diffraction Imaging (BCDI) of 3D Electron Density Maps with Application to La 2-x Ba x CuO 4 (LBCO) High Temperature Superconductor Studies [PowerPoint]

Understanding mesoscale heterogeneity is important for evaluating fatigue and failure of structural materials and for manufacturing processes. Data-driven tools can facilitate in guiding effort investment (measurements and computations) at various stages of the materials development. Our 3D reconstruction approach is to find a set of coefficients which define a bounding surface of the electron density. Data for training the 3D CNN was generated by sampling coefficients from uniform distributions. Test vs. prediction values are shown for the 28 even-valued coefficients for 1000 test structures, with the best and worst performers highlighted. The adaptive part of this work utilized a model independent extremum seeking (ES). The predictions of the CNN were used as the starting point for the ES algorithm. The convergence of the ES algorithm for 3 different structures is illustrated, and the robustness of the adaptive ML approach was demonstrated on experimentally measured 3D crystal from high energy diffraction microscopy. Reconstruction of a non-uniform density volume with different levels of Poisson noise is also shown. Preliminary attempts at reconstructing measured La 2-x Ba x CuO 4 diffraction patterns have so far failed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1978

Reproducibility of structural strength and stiffness for graphite-epoxy aircraft spoilers

Structural strength reproducibility of graphite epoxy composite spoilers for the Boeing 737 aircraft was evaluated by statically loading fifteen spoilers to failure at conditions simulating aerodynamic loads. Spoiler strength and stiffness data were statistically modeled using a two parameter Weibull distribution function. Shape parameter values calculated for the composite spoiler strength and stiffness were within the range of corresponding shape parameter values calculated for material property data of composite laminates. This agreement showed that reproducibility of full scale component structural properties was within the reproducibility range of data from material property tests.

Howell, W. E.↗

NASA NTRS2001

Horizontal Temperature Variability in the Stratosphere: Global Variations Inferred from CRISTA Data

In two separate orbital campaigns (November, 1994 and August, 1997), the Cryogenic Infrared Spectrometers and Telescopes for the Atmosphere (CRISTA) instrument acquired global stratospheric data of high accuracy and high spatial resolution. The standard limb-scanned CRISTA measurements resolved atmospheric spatial structures with vertical dimensions greater than or equal to 1.5 - 2 km and horizontal dimensions is greater than or equal to 100 - 200 km. A fluctuation analysis of horizontal temperature distributions derived from these data is presented. This method is somewhat complementary to conventional power-spectral analysis techniques.

FLUCTUATION ANALYSIS↗