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At least 1,279 records · Page 71

Time-Resolved Grazing Incidence X-Ray Absorption Spectroscopy for the In Situ Investigation of the Initial Stages of Sputter-Deposited Copper Thin Films

The sputter deposition and the growth of thin copper films on float glass substrates are in situ studied using grazing incidence, reflection mode X-ray absorption fine structure spectroscopy with subsecond time resolution. The experimental data are compared with model calculations, assuming the presence of crystalline, face-centered cubic metallic Cu nanostructures. From a detailed analysis of the measured spectra, the film thickness as well as the surface roughness is determined, leading to a detailed understanding of the films growth as a function of the sputter deposition time. In particular, different stages of film growth can clearly be distinguished from the fits of the experimental data. The results suggest the formation of isolated, approximately nm-sized copper clusters in the initial phase of the film deposition for the first few seconds, a coalescence phase with a nominal thickness of ≈1.5–2.8 nm, constant roughness of about 1.4 nm for the subsequent ≈5 s, and finally 3D growth of the Cu crystallites in the film for later stages of film growth. Further prospects of the methodology are given.

36 MATERIALS SCIENCE↗

Correlation‐Driven Magnetic Frustration and Insulating Behavior of TiF 3

The halide perovskite TiF 3 , renowned for its intricate interplay between structure, electronic correlations, magnetism, and thermal expansion, is investigated. Despite its simple structure, understanding its low‐temperature magnetic behavior has been a challenge. Previous theories propose antiferromagnetic ordering. In contrast, experimental signatures for an ordered magnetic state are absent down to 10 K. The current study has successfully reevaluated the theoretical modeling of TiF 3 , unveiling the significance of strong electronic correlations as the key driver for its insulating behavior and magnetic frustration. In addition, frequency‐dependent optical reflectivity measurements exhibit clear signs of an insulating state. The analysis of the calculated magnetic data gives an antiferromagnetic exchange coupling with a net Weiss temperature of order 25 K as well as a magnetic response consistent with aS = 1/2 local moment per Ti 3+ . Yet, the system shows no susceptibility peak at this temperature scale and appears free of long‐range antiferromagnetic order down to 1 K. Extending ab initio modeling of the material to larger unit cells shows a tendency for relaxing into a noncollinear magnetic ordering, with a shallow energy landscape between several magnetic ground states, promoting the status of this simple, nearly cubic perovskite structured material as a candidate spin liquid.

Materials Science↗

Structural and magnetic properties of RTiNO{sub 2} (R=Ce, Pr, Nd) perovskite nitride oxides

Neutron powder diffraction indicates that CeTiNO{sub 2} and PrTiNO{sub 2} crystallize with orthorhombic Pnma symmetry (Ce: a=5.5580(5), b=7.8369(7), and c=5.5830(4) Å; Pr: a=5.5468(5), b=7.8142(5), and c=5.5514(5) Å) as a result of a{sup –}b{sup +}a{sup –} tilting of the titanium-centered octahedra. Careful examination of the NPD data, confirms the absence of long range anion order in both compounds, while apparent superstructure reflections seen in electron diffraction patterns provide evidence for short range anion order. Inverse magnetic susceptibility plots reveal that the RTiNO{sub 2} (R=Ce, Pr, Nd) compounds are paramagnetic with Weiss constants that vary from −28 to −42 K. Effective magnetic moments for RTiNO{sub 2} (R=Ce, Pr, Nd) are 2.43 μ{sub B}, 3.63 μ{sub B}, and 3.47 μ{sub B}, respectively, in line with values expected for free rare-earth ions. Deviations from Curie–Weiss behavior that occur below 150 K for CeTiNO{sub 2} and below 30 K for NdTiNO{sub 2} are driven by magnetic anisotropy, spin–orbit coupling, and crystal field effects. - Graphical abstract: The structure and magnetism of the oxide nitride perovskites RTiNO{sub 2} (R=Ce, Pr, Nd) have been explored. The average symmetry is shown to be Pnma with a random distribution of oxide and nitride ions and a{sup −}b{sup +}a{sup −} tilting of the titanium-centered octahedra, but electron diffraction shows evidence for short range anion order. All three compounds are paramagnetic but deviations from the Curie Weiss law are seen below 150 K for R=Ce and below 30 K for R=Nd. - Highlights: • The oxide nitride perovskites RTiNO{sub 2} (R=Ce, Pr) have been prepared and their structures determined. • Diffraction measurements indicate short range cis-order of O and N, but no long range order. • Compounds are paramagnetic with Weiss constants that vary from −28 to −42 K. • CeTiO{sub 2}N and NdTiO{sub 2}N deviate from Curie–Weiss behavior below 150 and 30 K, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Impact of lifestyle dimensions on brain pathology and cognition

Single lifestyle factors affect brain biomarkers and cognition. Here in this work, we addressed the covariance of various lifestyle elements and investigated their impact on positron emission tomography-based β-amyloid (Aβ), hippocampal volume, and cognitive function in aged controls. Lower Aβ burden was associated with a lifestyle comprising high cognitive engagement and low vascular risk, particularly in apolipoprotein E ε4 carriers. Although cognitive function was related to high lifetime cognitive engagement and low vascular risk, Aβ load had no relation to current cognitive function. The covariance between high adult socioeconomic status, high education, and low smoking prevalence predicted better cognitive function and this was mediated by larger hippocampal volume. Our data show that lifestyle is a complex construct composed of associated variables, some of which reflect factors operating over the life span and others which may be developmental. These factors affect brain health via different pathways, which may reinforce one another. Finally, our findings moreover support the importance of an intellectually enriched lifestyle accompanied by vascular health on both cognition and presumed cerebral mediators of cognitive function.

59 BASIC BIOLOGICAL SCIENCES↗

Theoretical rotation-vibration spectrum of thioformaldehyde

We present a variational calculation of the first comprehensive T = 300 K rovibrational line list for thioformaldehyde, H{sub 2}CS. It covers 41 809 rovibrational levels for states up to J{sub max} = 30 with vibrational band origins up to 5000 cm{sup −1} and provides the energies and line intensities for 547 926 transitions from the ground vibrational state to these levels. It is based on our previously reported accurate ab initio potential energy surface and a newly calculated ab initio dipole moment surface. Minor empirical adjustments are made to the ab initio equilibrium geometry to reduce systematic errors in the predicted intra-band rotational energy levels. The rovibrational energy levels and transition intensities are computed variationally by using the methods implemented in the computer program TROVE. Transition wavelengths and intensities are found to be in excellent agreement with the available experimental data. The present calculations correctly reproduce the observed resonance effects, such as intensity borrowing, thus reflecting the high accuracy of the underlying ab initio surfaces. We report a detailed analysis of several vibrational bands, especially those complicated by strong Coriolis coupling, to facilitate future laboratory assignments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structural and magnetic properties of epitaxial delafossite CuFeO{sub 2} thin films grown by pulsed laser deposition

Growth of pure phase delafossite CuFeO{sub 2} thin films on Al{sub 2}O{sub 3} (00.1) substrates by pulsed laser deposition was systematically investigated as a function of growth temperature and oxygen pressure. X-ray diffraction, transmission electron microscopy, Raman scattering, and x-ray absorption spectroscopy confirmed the existence of the delafossite phase. Infrared reflectivity spectra determined a band edge at 1.15 eV, in agreement with the bulk delafossite data. Magnetization measurements on CuFeO{sub 2} films demonstrated a phase transition at T{sub C} ≈ 15 ± 1 K, which agrees with the first antiferromagnetic transition at 14 K in the bulk CuFeO{sub 2}. Low temperature magnetic phase is best described by commensurate, weak ferromagnetic spin ordering along the c-axis.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A REMARKABLE LONG-TERM LIGHT CURVE AND DEEP, LOW-STATE SPECTROSCOPY: SWIFT AND XMM-NEWTON MONITORING OF THE NLS1 GALAXY Mkn 335

The narrow-line Seyfert 1 galaxy (NLS1) Mkn 335 is remarkable because it has repeatedly shown deep, long X-ray low states that show pronounced spectral structure. It has become one of the prototype active galactic nuclei (AGNs) in deep minimum X-ray states. Here we report on the continuation of our ongoing monitoring campaign with Swift and the examination of the low-state X-ray spectra based on a 200 ks triggered observation with XMM-Newton in 2009 June. Swift has continuously monitored Mkn 335 since 2007 May typically on a monthly basis. This is one of the longest simultaneous UV/X-ray light curves so far obtained for an AGN. Mkn 335 has shown strong X-ray variability even on timescales of hours. In the UV, it turns out to be one of the most variable among NLS1s. Long-term Swift monitoring allows us to examine correlations between the UV, X-rays, and X-ray hardness ratios. We find no significant correlation or lag between the UV and X-ray variability; however, we do find distinct trends in the behavior of the hardness ratio variability. The hardness ratio and count rate are correlated in the low-flux state, but no correlation is seen in the high state. The X-ray low-state spectra of the 2007 and 2009 XMM-Newton observations display significant spectral variability. We fit the X-ray spectra with a suite of phenomenological models in order to characterize the data. The broadband CCD spectrum can be fitted equally well with partial absorption and blurred reflection models. These more complicated models are explored in further detail in upcoming work.

79 ASTRONOMY AND ASTROPHYSICS↗

A machine learning approach to galaxy properties: joint redshift–stellar mass probability distributions with Random Forest

We demonstrate that highly accurate joint redshift–stellar mass probability distribution functions (PDFs) can be obtained using the Random Forest (RF) machine learning (ML) algorithm, even with few photometric bands available. As an example, we use the Dark Energy Survey (DES), combined with the COSMOS2015 catalogue for redshifts and stellar masses. We build two ML models: one containing deep photometry in the griz bands, and the second reflecting the photometric scatter present in the main DES survey, with carefully constructed representative training data in each case. We validate our joint PDFs for 10 699 test galaxies by utilizing the copula probability integral transform and the Kendall distribution function, and their univariate counterparts to validate the marginals. Benchmarked against a basic set-up of the template-fitting code bagpipes, our ML-based method outperforms template fitting on all of our predefined performance metrics. In addition to accuracy, the RF is extremely fast, able to compute joint PDFs for a million galaxies in just under 6 min with consumer computer hardware. Such speed enables PDFs to be derived in real time within analysis codes, solving potential storage issues. As part of this work we have developed galpro 1, a highly intuitive and efficient python package to rapidly generate multivariate PDFs on-the-fly. galpro is documented and available for researchers to use in their cosmology and galaxy evolution studies.

79 ASTRONOMY AND ASTROPHYSICS↗

The TOP500 List and Progress in High-Performance Computing

The TOP500 list has enjoyed incredible success as a metric for supercomputing performance and as a source of data for identifying technological trends, for more than two decades. Here, the project's editors reflect on its usefulness and limitations for guiding large-scale scientific computing into the exascale era.

97 MATHEMATICS AND COMPUTING↗

Safety envelope for load tolerance of structural element design based on multi-stage testing

Structural elements, such as stiffened panels and lap joints, are basic components of aircraft structures. For aircraft structural design, designers select predesigned elements satisfying the design load requirement based on their load-carrying capabilities. Therefore, estimation of safety envelope of structural elements for load tolerances would be a good investment for design purpose. In this article, a method of estimating safety envelope is presented using probabilistic classification, which can estimate a specific level of failure probability under both aleatory and epistemic uncertainties. An important contribution of this article is that the calculation uncertainty is reflected in building a safety envelope using Gaussian process, and the effect of element test data on reducing the calculation uncertainty is incorporated by updating the Gaussian process model with the element test data. It is shown that even one element test can significantly reduce the calculation uncertainty due to lacking knowledge of actual physics, so that conservativeness in a safety envelope is significantly reduced. The proposed approach was demonstrated with a cantilever beam example, which represents a structural element. The example shows that calculation uncertainty provides about 93% conservativeness against the uncertainty due to a few element tests. As a result, it is shown that even a single element test can increase the load tolerance modeled with the safety envelope by 20%.

42 ENGINEERING↗

Optical and infrared properties of glancing angle-deposited nanostructured tungsten films

For this study, nanotextured tungsten thin films were obtained on a stainless steel (SS) substrate using the glancing-angle-deposition (GLAD) method. It was found that the optical absorption and thermal emittance of the SS substrate can be controlled by varying the parameters used during deposition. Finite-difference time-domain (FDTD) simulations were used to predict the optical absorption and infrared (IR) reflectance spectra of the fabricated samples, and good agreement was found between simulated and measured data. FDTD simulations were also used to predict the effect of changes in the height and periodicity of the nanotextures. These simulations show that good control over the absorption can be achieved by altering the height and periodicity of the nanostructure. These nanostructures were shown to be temperature stable up to 500°C with the addition of a protective HfO 2 layer. Finally, applications for this structure are explored, including a promising application for solar thermal energy systems.

36 MATERIALS SCIENCE↗

In-situ crystal structure determination of seifertite SiO 2 at 129 GPa: Studying a minor phase near Earth’s core–mantle boundary

Seifertite SiO₂ likely exists as a minor phase near the core–mantle boundary. By simulating the pressure and temperature conditions near the core–mantle boundary, seifertite was synthesized as a minor phase in a coarse-grained, polycrystalline sample coexisting with the (Mg,Fe)SiO₃ post-perovskite (pPv) phase at 129 GPa and 2500 K. Here we report the first in situ single-crystal structure determination and refinement of seifertite at high pressure and after a temperature quench from laser heating. We improved the data coverage of a minor phase from a diamond-anvil cell (DAC) by merging single-crystal data of seifertite from six selected grains that had different orientations. Observed systematic absences of reflections from the six individual grains allowed only one space group: Pbcn . The refined results of seifertite are in good agreement with the predictions from previous first-principles calculations at high pressure. This approach provides a method for structure determination of a minor phase in a mineral assemblage synthesized under P-T conditions representative of the deep Earth.

58 GEOSCIENCES↗

Evaluating Moving Target Defense with PLADD

This project evaluates the effectiveness of moving target defense (MTD) techniques using a new game we have designed, called PLADD, inspired by the game FlipIt. PLADD extends FlipIt by incorporating what we believe are key MTD concepts. We have analyzed PLADD and proven the existence of a defender strategy that pushes a rational attacker out of the game, demonstrated how limited the strategies available to an attacker are in PLADD, and derived analytic expressions for the expected utility of the game’s players in multiple game variants. We have created an algorithm for finding a defender’s optimal PLADD strategy. We show that in the special case of achieving deterrence in PLADD, MTD is not always cost effective and that its optimal deployment may shift abruptly from not using MTD at all to using it as aggressively as possible. We believe our effort provides basic, fundamental insights into the use of MTD, but conclude that a truly practical analysis requires model selection and calibration based on real scenarios and empirical data. We propose several avenues for further inquiry, including (1) agents with adaptive capabilities more reflective of real world adversaries, (2) the presence of multiple, heterogeneous adversaries, (3) computational game theory-based approaches such as coevolution to allow scaling to the real world beyond the limitations of analytical analysis and classical game theory, (4) mapping the game to real-world scenarios, (5) taking player risk into account when designing a strategy (in addition to expected payoff), (6) improving our understanding of the dynamic nature of MTD-inspired games by using a martingale representation, defensive forecasting, and techniques from signal processing, and (7) using adversarial games to develop inherently resilient cyber systems.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Use of Cultivation Data from the Algae Testbed Public Private Partnership as Utilized in NREL's Algae State of Technology Assessments

The Algae Testbed Public Private Partnership (ATP3) conducted algal growth experiments over the course of 16 months termed the Unified Field Studies (UFS). These experiments were conducted at 5 different geographic locations in Arizona (ASU), California (CP), Florida (FA), Georgia (GT), and Hawaii (CELL). The UFS sought to evaluate different algal biomass harvesting strategies using identical ponds, media, and operational conditions through all four seasons across different geographic regions to isolate the effects on productivity attributed to locational climate and seasonal variability, overlaid by the differing harvest strategies. Set up as the baseline against which other experiments would build upon, it must be emphasized that as per the stated, approved experimental goals of the ATP3 UFS, no attempts at growth or lipid accumulation optimization were made; rather, the primary focus of the UFS work was to cultivate algal biomass under deliberate, consistent conditions, time periods, and harvesting protocols, to provide public data on year-round outdoor biomass production that could be directly compared between one site and another (with accompanying climate data for each site). Thus the resulting productivity numbers in effect represent a conservative baseline of non-optimized algal growth one may expect at these sites. Also clearly weather can vary dramatically from season to season and from year to year, and even within a given 'season' where an individual season's data was typically based on 4-6 week operating windows. Thus these numbers also only reflect a short snapshot in time, and must be interpreted carefully in projecting what may be expected over many years or decades (for example, a 30-year facility lifetime as evaluated in techno-economic models).

09 BIOMASS FUELS↗

Analysis of Global Horizontal Irradiance in Version 3 of the National Solar Radiation Database

We report an analysis that compares global horizontal irradiance (GHI) estimates from version 3 of the National Solar Radiation Database (NSRDB v3) with surface measurements of GHI at a wide variety of locations over the period spanning from 2005 to 2012. The NSRDB v3 estimate of GHI are derived from the Physical Solar Model (PSM) which employs physics-based models to estimate GHI from measurements of reflected visible and infrared irradiance collected by Geostationary Operational Environment Satellites (GOES) and several other data sources. Because the ground measurements themselves are uncertain our analysis does not establish the absolute accuracy for PSM GHI. However by examining the comparison for trends and for consistency across a large number of sites, we may establish a level of confidence in PSM GHI and identify conditions which indicate opportunities to improve PSM. We focus our evaluation on annual and monthly insolation because these quantities directly relate to prediction of energy production from solar power systems. We find that generally, PSM GHI exhibits a bias towards overestimating insolation, on the order of 5% when all sky conditions are considered, and somewhat less (-3%) when only clear sky conditions are considered. The biases persist across multiple years and are evident at many locations. In our opinion the bias originates with PSM and we view as less credible that the bias stems from calibration drift or soiling of ground instruments. We observe that PSM GHI may significantly underestimate monthly insolation in locations subject to broad snow cover. We found examples of days where PSM GHI apparently misidentified snow cover as clouds, resulting in significant underestimates of GHI during these days and hence leading to substantial understatement of monthly insolation. Analysis of PSM GHI in adjacent pixels shows that the level of agreement between PSM GHI and ground data can vary substantially over distances on the order of 2 km. We conclude that the variance most likely originates from dramatic contrasts in the ground's appearance over these distances.

14 SOLAR ENERGY↗

Evaluation of Field-Mapping Data for the MI-Tech MI-506CE-1 Compact-Range Reflector in the Sandia National Laboratories' Facility for Antenna and Radar-cross-section Measurements (FARM)

The compact range, located at the Sandia National Laboratories Facility for Antenna and Radar-cross-section Measurements (FARM), has been upgraded by the addition of a new, larger reflector. The new reflector, an MI Technologies model MI-506CE-1, was installed and tested during August through October of 2013. Extensive field mapping was performed by MI Tech personnel, and that data is presented and examined here. Statistics describing the field quality are provided for the nominal test zone, as well as several reduced-size test zones. Spatial-frequency analysis has been applied to the data, and this process allows a determination of amplitude and direction information associated with unwanted reflected and diffracted field components arriving in the test zone.

42 ENGINEERING↗

The Amylolytic Regulator AmyR of Aspergillus niger Is Involved in Sucrose and Inulin Utilization in a Culture-Condition-Dependent Manner

Filamentous fungi degrade complex plant material to its monomeric building blocks, which have many biotechnological applications. Transcription factors play a key role in plant biomass degradation, but little is known about their interactions in the regulation of polysaccharide degradation. Here, we deepened the knowledge about the storage polysaccharide regulators AmyR and InuR in Aspergillus niger. AmyR controls starch degradation, while InuR is involved in sucrose and inulin utilization. In our study, the phenotypes of A. niger parental, ΔamyR, ΔinuR and ΔamyRΔinuR strains were assessed in both solid and liquid media containing sucrose or inulin as carbon source to evaluate the roles of AmyR and InuR and the effect of culture conditions on their functions. In correlation with previous studies, our data showed that AmyR has a minor contribution to sucrose and inulin utilization when InuR is active. In contrast, growth profiles and transcriptomic data showed that the deletion of amyR in the ΔinuR background strain resulted in more pronounced growth reduction on both substrates, mainly evidenced by data originating from solid cultures. Overall, our results show that submerged cultures do not always reflect the role of transcription factors in the natural growth condition, which is better represented on solid substrates. Importance: The type of growth has critical implications in enzyme production by filamentous fungi, a process that is controlled by transcription factors. Submerged cultures are the preferred setups in laboratory and industry and are often used for studying the physiology of fungi. In this study, we showed that the genetic response of A. niger to starch and inulin was highly affected by the culture condition, since the transcriptomic response obtained in a liquid environment did not fully match the behavior of the fungus in a solid environment. These results have direct implications in enzyme production and would help industry choose the best approaches to produce specific CAZymes for industrial purposes.

59 BASIC BIOLOGICAL SCIENCES↗

Cutting out the middleman: calibrating and validating a dynamic vegetation model (ED2-PROSPECT5) using remotely sensed surface reflectance

Canopy radiative transfer is the primary mechanism by which models relate vegetation composition and state to the surface energy balance, which is important to light- and temperature-sensitive plant processes as well as understanding land–atmosphere feedbacks. In addition, certain parameters (e.g., specific leaf area, SLA) that have an outsized influence on vegetation model behavior can be constrained by observations of shortwave reflectance, thus reducing model predictive uncertainty. Importantly, calibrating against radiative transfer outputs allows models to directly use remote sensing reflectance products without relying on highly derived products (such as MODIS leaf area index) whose assumptions may be incompatible with the target vegetation model and whose uncertainties are usually not well quantified. Here, we created the EDR model by coupling the two-stream representation of canopy radiative transfer in the Ecosystem Demography model version 2 (ED2) with a leaf radiative transfer model (PROSPECT-5) and a simple soil reflectance model to predict full-range, high-spectral-resolution surface reflectance that is dependent on the underlying ED2 model state. We then calibrated this model against estimates of hemispherical reflectance (corrected for directional effects) from the NASA Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) and survey data from 54 temperate forest plots in the northeastern United States. The calibration significantly reduced uncertainty in model parameters related to leaf biochemistry and morphology and canopy structure for five plant functional types.

54 ENVIRONMENTAL SCIENCES↗