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At least 235 records · Page 13

A strategy to eliminate selenium oxide islands formed on the ZnSe/GaAs epilayer

Atomically clean and smooth surfaces are essential for semiconductor device fabrication and epitaxial regrowth. In this regard, spontaneously formed oxide islands or clusters on the surfaces of II-VI semiconductor exposures to air can disrupt interface formation. Using ZnSe/GaAs heterostructures grown by molecular beam epitaxy (MBE), we investigated the effect of surface treatments in eliminating oxide islands. The samples were probed with atomic force microscopy, low-temperature photoluminescence, and scanning electron microscopy. Here, it was found that ultra-high vacuum (UHV) annealing at 200°C, regardless of annealing duration, largely removed the islands while leaving the crystallinity of the ZnSe and GaAs epilayers unaffected. UHV annealing at higher temperatures of 300°C completely removed the islands, but the optical properties of ZnSe and/or GaAs epilayers deteriorated depending on the annealing duration. Our observations provide guidance to set thermal annealing strategies for removing oxide islands from the surfaces of II-VI/III-V semiconductor heterostructures depending on the desired properties.

36 MATERIALS SCIENCE↗

Modeling Nanoconfinement Effects Using Active Learning

Predicting the spatial configuration of gas in nanopores of is relevant in applications such as fluid flow forecasting and hydrocarbon reserves estimation. For example, shale reservoirs have suffered from computationally intractable multiscale problems, since fluid properties such as viscosity, density, and adsorption must be calculated by using expensive molecular dynamics (MD) simulations within each nanopore, whereas flow through these connected nanopores must be simulated at the micrometer scale. We utilize machine learning techniques to quickly and accurately model nanoscale confinement effects as an important step toward bridging the nano and micro scales. Our workflow is based on building and training physics-based deep-neural-networks models by learning from a database of MD calculations. The model accounts for the adsorption phenomenon by predicting the statistical distribution of gas inside nanopores. Because large databases of MD calculations are expensive to create, we investigate active learning (AL) as a data set construction strategy. In this workflow, new data are selected based on the model uncertainty via the query-by-committee approach. We show that our workflow obtains accurate models that generalize to real scanning electron microscopy geometries with 1/10th of the number of MD calculations required vs random data set generation. Our method enables the possibility of modeling nanoconfinement effects at the mesoscale, where complex connected sets of nanopores affect flow.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Untangling Sources of Error in the Density-Functional Many-Body Expansion

The many-body expansion provides a framework for data-driven applications of electronic structure theory, including parametrization of classical force fields and machine learning. In this article, we demonstrate that its use significantly amplifies quadrature grid errors when modern density-functional approximations are employed. Standard grids that work well in conventional density-functional calculations result in runaway error accumulation when used with the many-body expansion. At the same time, delocalization error is also exacerbated, leading to exaggerated estimates of nonadditive n-body interactions. This is illustrated for anion–water clusters using the SCAN, r2SCAN, ωB97X-V and ωB97M-V functionals. By employing dense quadrature grids, the inherent self-interaction error is exposed, which can then be mitigated using a variety of other strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Laser Powder Bed Fusion (LPBF) enables the efficient production of near-net-shape oxide dispersion-strengthened (ODS) alloys, which possess superior mechanical properties due to oxide nanoparticles (e.g., yttrium oxide, Y-O, and yttrium-titanium oxide, Y-Ti-O) embedded in the alloy matrix. To better understand the precipitation mechanisms of the oxide nanoparticles and predict their size distribution under LPBF conditions, we developed an innovative physics-based multiscale modeling strategy that incorporates multiple computational approaches. These include a finite volume method model (Flow3D) to analyze the temperature field and cooling rate of the melt pool during the LPBF process, a density functional theory model to calculate the binding energy of Y-O particles and the temperature-dependent diffusivities of Y and O in molten 316L stainless steel (SS), and a cluster dynamics model to evaluate the kinetic evolution and size distribution of Y-O nanoparticles in as-fabricated 316L SS ODS alloys. The model-predicted particle sizes exhibit good agreement with experimental measurements across various LPBF process parameters, i.e., laser power (110–220 W) and scanning speed (150–900 mm/s), demonstrating the reliability and predictive power of the modeling approach. The multiscale approach can be used to guide the future design of experimental process parameters to control oxide nanoparticle characteristics in LPBF-manufactured ODS alloys. Additionally, our approach introduces a novel strategy for understanding and modeling the thermodynamics and kinetics of precipitation in high-temperature systems, particularly molten alloys.

Wang, Zhengming (ORCID:0000000241627112)↗

Reuniting crystallography with real space: Ab initio structure elucidation with 4D-STEM

Structure elucidation via single-crystal methods has historically lacked experimental access to real-space information, instead relying exclusively on diffraction-space measurements of Bragg reflections. Here we exploit the dual-space imaging power of 4D scanning transmission electron microscopy to meaningfully integrate real-space information into the crystallographic workflow. We show that virtual apertures assembled by segmentation of high-angle annular dark-field images enable i) pixel-by-pixel separation of coherent Bragg signal from clusters of closely spaced nanocrystals and ii) selective extraction of integrated intensities from thinner subregions of individual specimens, facilitating retroactive tuning of multiple scattering artifacts. This strategy empowers us to simply pick and choose whichever nanoscale regions of interest generate the highest-quality diffraction patterns, allowing us to solve several independent structures of the metal-organic framework UiO-66 from specimens whose agglomerated morphology proved intractable for conventional microcrystal electron diffraction. Our method is compatible with both rotational and serial approaches to data processing, ultimately divulging the first scanning nanobeam electron diffraction structures determined by direct methods at subangstrom resolution.

Saha, Ambarneil↗

SCAN Space Communications and Navigation: Planning Activities for NASAs Future SATCOM Direction

This presentation provides an overview of NASA's planning activities for future satellite communications support of NASA missions. The focus of this future direction is to leverage the commercial satellite communications infrastructure and develop a transition strategy for future missions to use commercial communications services. During this transition timeframe, the development of a wideband user terminal capable of roaming between NASA and commercial services is the objective of the Space Communications and Navigation program. This presentation discusses this path forward and the demonstrations planned in support of the wideband terminal development.

Nessel, James↗

The Cloud-resolving model Radar SIMulator (CR-SIM) Version 3.3: description and applications of a virtual observatory

Ground-based observatories use multi-sensor observations to characterize cloud and precipitation properties. One of the challenges is how to design strategies to best use these observations to understand these properties and evaluate weather and climate models. This paper introduces the Cloud resolving model Radar SIMulator (CR-SIM), which uses output from high-resolution cloud resolving models (CRMs) to emulate multi-wavelength, zenith-pointing, and scanning radar observables and multi-sensor (radar and lidar) products. CR-SIM allows direct comparison between an atmospheric model simulation and remote-sensing products using a forward-modeling framework consistent with the microphysical assumptions used in the atmospheric model. CR-SIM has the flexibility to easily incorporate additional microphysical modules, such as microphysical schemes and scattering calculations, and expand the applications to simulate multi-sensor retrieval products. In this paper, we present several applications of CR-SIM for evaluating the representativeness of cloud microphysics and dynamics in a CRM, quantifying uncertainties in radar-lidar integrated cloud products and multi-Doppler wind retrievals, and optimizing radar sampling strategy using observing system simulation experiments. These applications demonstrate the application of CR-SIM as a virtual observatory operator on high-resolution model output for a consistent comparison between model results and observations to aid interpretation of the differences and improve understanding of the representativeness errors due to the sampling limitations of the ground-based measurements. CR-SIM is licensed under the GNU GPL package and both the software and the user guide are publicly available to the scientific community.

54 ENVIRONMENTAL SCIENCES↗

Root architectural plasticity optimizes nutrient acquisition in switchgrass under variable phosphorus forms

Aims Understanding the influence of different forms of phosphorus (P) over the different root traits and how those traits are related to increasing the efficiency of nutrient acquisition strategies. Methods Investigation of switchgrass (Panicum virgatum L.) root morphology responses to inorganic P (Pi) soluble (Potassium-P), insoluble (Aluminum-P), and organic P (Po) (Inositol Hexa-Phosphate, IHex-P) in rhizoboxes. Roots were traced over the root box and scanned using WinRhizoTM. The CRootbox model was employed to simulate root growth. Results Significant plasticity observed under IHex-P treatment, with a 46% increase in root branching, leading to a 74% rise in total root length and a 65% increase in root surface area compared to inorganic P forms. IHex-P resulted in a 73% higher root biomass than Aluminum-P and a 26% increase compared to Potassium-P. Most of the differences were attributed to the elongation of root branches. Conclusions Here, the study emphasizes the dynamic nature of switchgrass root architecture and morphology in response to varying P forms in the soil. The absence of Pi in the soil triggered increased plasticity in root traits, facilitating root access to Po and uptake of P. These findings offer valuable insights into the adaptive mechanisms of perennial plants, with significant implications for optimizing nutrient acquisition strategies in both agricultural and natural ecosystems.

Organic phosphorus↗

Feature‐shared adaptive‐boost deep learning for invasiveness classification of pulmonary subsolid nodules in CT images

Purpose In clinical practice, invasiveness is an important reference indicator for differentiating the malignant degree of subsolid pulmonary nodules. These nodules can be classified as atypical adenomatous hyperplasia (AAH), adenocarcinoma in situ (AIS), minimally invasive adenocarcinoma (MIA), or invasive adenocarcinoma (IAC). The automatic determination of a nodule's invasiveness based on chest CT scans can guide treatment planning. However, it is challenging, owing to the insufficiency of training data and their interclass similarity and intraclass variation. To address these challenges, we propose a two‐stage deep learning strategy for this task: prior‐feature learning followed by adaptive‐boost deep learning. Methods The adaptive‐boost deep learning is proposed to train a strong classifier for invasiveness classification of subsolid nodules in chest CT images, using multiple 3D convolutional neural network (CNN)‐based weak classifiers. Because ensembles of multiple deep 3D CNN models have a huge number of parameters and require large computing resources along with more training and testing time, the prior‐feature learning is proposed to reduce the computations by sharing the CNN layers between all weak classifiers. Using this strategy, all weak classifiers can be integrated into a single network. Results Tenfold cross validation of binary classification was conducted on a total of 1357 nodules, including 765 noninvasive (AAH and AIS) and 592 invasive nodules (MIA and IAC). Ablation experimental results indicated that the proposed binary classifier achieved an accuracy of with an AUC of 81.3 . These results are superior compared to those achieved by three experienced chest imaging specialists who achieved an accuracy of , , and , respectively. About 200 additional nodules were also collected. These nodules covered 50 cases for each category (AAH, AIS, MIA, and IAC, respectively). Both binary and multiple classifications were performed on these data and the results demonstrated that the proposed method definitely achieves better performance than the performance achieved by nonensemble deep learning methods. Conclusions It can be concluded that the proposed adaptive‐boost deep learning can significantly improve the performance of invasiveness classification of pulmonary subsolid nodules in CT images, while the prior‐feature learning can significantly reduce the total size of deep models. The promising results on clinical data show that the trained models can be used as an effective lung cancer screening tool in hospitals. Moreover, the proposed strategy can be easily extended to other similar classification tasks in 3D medical images.

Wang, Jun↗

Controlling Oxidation of Nb in Oxygen Abundant Environments

Modern particle accelerators depend on Superconducting Radio Frequency (SRF) cavities made from high-purity niobium (Nb) to achieve optimal performance, including high quality factors and strong accelerating gradients. However, when exposed to air, niobium naturally forms a complex oxide layer that can introduce surface imperfections and carbon contamination. This work examines an alternative oxidation strategy under oxygen-rich conditions to better regulate the oxide formation process. The ultimate objective is to improve surface uniformity and cleanliness, thereby reducing defect density and enhancing performance. We used Confocal Microscopy, Scanning Electron Microscopy (SEM), and X-Ray Photoelectron Spectroscopy (XPS) to analyze surface changes. We used standard metrics, like Arithmetic Average Roughness (Ra) and Root Mean Square (Rq). Three oxidation methods were applied: short, extended, and a repeated HF and H₂O₂ oxidation process. Preliminary results show promising reductions in carbon contamination and surface defects.

Romero, Juan [Fermilab]↗

The Mariner Jupiter/Uranus 1979 mission

Some results of recent planning studies for a Mariner Jupiter/Uranus 1979 (MJU 79) mission are discussed. It is noted that a 1979 launch will provide unique approach geometries to Uranus because, when viewed from an approaching spacecraft in 1985, the pole-on orientation of the planet and its satellite orbit tracks will seem to describe a target, permitting a long observational period of almost all the lighted hemispheres of Uranus and its five known satellites. The overall scientific objectives for a MJU 79 mission are outlined, and mission considerations are discussed, including energy requirements, use of a Jupiter gravity-assist to reduce flight-time and launch vehicle-capability requirements, and various dual-launch strategies. Basic trajectories for Jupiter and Uranus encounters are considered, and general characteristics of the MJU 79 spacecraft are described. Expected scientific returns from a typical Uranus encounter is examined, including high-resolution scanning of the planet and its satellites, more accurate estimates of satellite radii and masses, and high-resolution IR studies of the planet.

Hyde, J. R.↗

Simulation and assimilation of satellite altimeter data at the oceanic mesoscale

An improved "objective analysis' technique is used along with an altimeter signal statistical model, an altimeter noise statistical model, an orbital model, and synoptic surface current maps in the POLYMODE-SDE area, to evaluate the performance of various observational strategies in catching the mesoscale variability at mid-latitudes. In particular, simulated repetitive nominal orbits of ERS-1, TOPEX, and SPOT/POSEIDON are examined. Results show the critical importance of existence of a subcycle, scanning in either direction. Moreover, long repeat cycles ( 20 days) and short cross-track distances ( 300 km) seem preferable, since they match mesoscale statistics. Another goal of the study is to prepare and discuss sea-surface height (SSH) assimilation in quasigeostrophic models. Restored SSH maps are shown to meet that purpose, if an efficient extrapolation method or deep in-situ data (floats) are used on the vertical to start and update the model.

Demay, P.↗

Directly Linking Low-Angle Grain Boundary Misorientation to Device Functionality for GaAs Grown on Flexible Metal Substrates

A new growth method to make highly oriented GaAs thin films on flexible metal substrates has been developed, enabling roll-to-roll manufacturing of flexible semiconductor devices. The grains are oriented in the <001> direction with <1 degree misorientations between them, and they have a comparable mobility to single-crystalline GaAs at high doping concentrations. At the moment, the role of low-angle grain boundaries (LAGBs) on device performance is unknown. A series of electron backscatter diffraction (EBSD) and cathodoluminesence (CL) studies reveal that increased doping concentrations decrease the grain size and increase the LAGB misorientation. Cross-sectional scanning transmission electron microscopy (STEM) reveals the complex dislocation structures within LAGBs. Most importantly, a correlative EBSD/electron beam-induced current (EBIC) experiment reveals that LAGBs are carrier recombination centers and that the magnitude of recombination is dependent on the degree of misorientation. The presented results directly link increased LAGB misorientation to degraded device performance, and therefore, strategies to reduce LAGB misorientations and densities would improve highly oriented semiconductor devices.

36 MATERIALS SCIENCE↗

Improved Acquisition and Reconstruction for Wavelength-Resolved Neutron Tomography

Wavelength-resolved neutron tomography (WRNT) is an emerging technique for characterizing samples relevant to the materials sciences in 3D. WRNT studies can be carried out at beam lines in spallation neutron or reactor-based user facilities. Because of the limited availability of experimental time, potential imperfections in the neutron source, or constraints placed on the acquisition time by the type of sample, the data can be extremely noisy resulting in tomographic reconstructions with significant artifacts when standard reconstruction algorithms are used. Furthermore, making a full tomographic measurement even with a low signal-to-noise ratio can take several days, resulting in a long wait time before the user can receive feedback from the experiment when traditional acquisition protocols are used. In this paper, we propose an interlaced scanning technique and combine it with a model-based image reconstruction algorithm to produce high-quality WRNT reconstructions concurrent with the measurements being made. The interlaced scan is designed to acquire data so that successive measurements are more diverse in contrast to typical sequential scanning protocols. The model-based reconstruction algorithm combines a data-fidelity term with a regularization term to formulate the wavelength-resolved reconstruction as minimizing a high-dimensional cost-function. Using an experimental dataset of a magnetite sample acquired over a span of about two days, we demonstrate that our technique can produce high-quality reconstructions even during the experiment compared to traditional acquisition and reconstruction techniques. In summary, the combination of the proposed acquisition strategy with an advanced reconstruction algorithm provides a novel guideline for designing WRNT systems at user facilities.

47 OTHER INSTRUMENTATION↗

A ModEx Framework for Watershed Subsurface Investigation With Limited Geophysical Data Using Machine Learning and Hydrologic Modeling

Abstract Subsurface heterogeneity influences watershed hydrology strongly but remains difficult to characterize at catchment scales with sparse and costly field data. Geophysical surveys such as electromagnetic induction (EMI) provide local spatial subsurface images yet scaling them to watershed scales and converting EMI‐derived resistivity into hydraulic properties remains a challenge. We present a Model–Experiment (ModEx) framework that integrates limited EMI data with machine learning (ML) and hydrologic modeling to improve process representation and guide field investigations. Sparse EMI surveys were scaled to the catchment scale using a Random Forest model, and the resulting resistivity fields were combined with nearby borehole constraints to parameterize a hydrologic model. The EMI‐informed hydrological simulations improved predictions of streamflow sustained by subsurface flow and shallow saturation patterns. By combining EMI data and ML with hydrologic modeling, the ModEx framework guides future subsurface surveys, providing a transferable and efficient strategy for data–model integration across diverse watersheds. Plain Language Summary Mapping the underground network of soil and rock that controls water is essential for predicting floods and droughts, but seeing underground is difficult and expensive. We cannot drill everywhere, so scientists use geophysical tools to scan broad areas. There are two key challenges: these geophysical scans are often sparse across the whole watershed, and the geophysical data is hard to translate into water‐related properties. We used artificial intelligence to solve these problems. We taught a computer to find patterns linking the limited geophysical data to the land surface properties. This allowed it to fill in the gaps and create a complete, useful subsurface map for the entire watershed. This new map improves hydrologic simulations, leading to more accurate predictions of water movement in the watershed. It also helps scientists build better models with less data and generates a priority map showing where to measure next, making future investigations more efficient. Key Points Limited EMI scaled with ML improves catchment‐scale subsurface parameterization for hydrologic models The framework integrates hydrologic modeling with limited geophysical data to support subsurface investigation design ModEx framework offers a transferable data–model integration strategy that quantifies and reduces uncertainty guiding watershed studies

Chen, Hang↗

Engineering phase-frustration-induced flat bands in an aza-triangulene covalent kagome lattice

π-Conjugated covalent organic frameworks provide a versatile molecular scaffold for the realization of designer quantum nanomaterials. Strong electron–electron correlation within these artificial lattices can give rise to exotic phases of matter. Their experimental realization, however, requires precise control over orbital symmetry, charge localization and band dispersion, all arising from the effective hybridization between molecular linkers and nodes. Here we present a modular strategy for constructing diatomic kagome lattices from aza-[3]triangulene nodes, in which a D 3h -symmetric ground state is stabilized through resonance contributions from a cumulenic linker. First-principles density functional theory and scanning tunnelling spectroscopy reveal that the hybridization of a sixfold-degenerate set of edge-localized Wannier functions in the unit cell gives rise to orbital-phase-frustration-induced non-trivial flat bands. These results establish a general design principle for engineering orbital interactions in organic lattices and open a pathway towards programmable covalent-organic-framework-based quantum materials with correlated electronic ground states.

conjugated polymers↗

Physics constrained unsupervised deep learning for rapid, high resolution scanning coherent diffraction reconstruction

By circumventing the resolution limitations of optics, coherent diffractive imaging (CDI) and ptychography are making their way into scientific fields ranging from X-ray imaging to astronomy. Yet, the need for time consuming iterative phase recovery hampers real-time imaging. While supervised deep learning strategies have increased reconstruction speed, they sacrifice image quality. Furthermore, these methods’ demand for extensive labeled training data is experimentally burdensome. Here, we propose an unsupervised physics-informed neural network reconstruction method, PtychoPINN, that retains the factor of 100-to-1000 speedup of deep learning-based reconstruction while improving reconstruction quality by combining the diffraction forward map with real-space constraints from overlapping measurements. In particular, PtychoPINN gains a factor of 4 in linear resolution and an 8 dB improvement in PSNR while also accruing improvements in generalizability and robustness. This blend of performance and computational efficiency offers exciting prospects for high-resolution real-time imaging in high-throughput environments such as X-ray free electron lasers (XFELs) and diffraction-limited light sources.

97 MATHEMATICS AND COMPUTING↗

The Cabauw Intercomparison Campaign for Nitrogen Dioxide Measuring Instruments (CINDI): Design, Execution, and Early Results

From June to July 2009 more than thirty different in-situ and remote sensing instruments from all over the world participated in the Cabauw Intercomparison campaign for Nitrogen Dioxide measuring Instruments (CINDI). The campaign took place at KNMI's Cabauw Experimental Site for Atmospheric Research (CESAR) in the Netherlands. Its main objectives were to determine the accuracy of state-ofthe- art ground-based measurement techniques for the detection of atmospheric nitrogen dioxide (both in-situ and remote sensing), and to investigate their usability in satellite data validation. The expected outcomes are recommendations regarding the operation and calibration of such instruments, retrieval settings, and observation strategies for the use in ground-based networks for air quality monitoring and satellite data validation. Twenty-four optical spectrometers participated in the campaign, of which twenty-one had the capability to scan different elevation angles consecutively, the so-called Multi-axis DOAS systems, thereby collecting vertical profile information, in particular for nitrogen dioxide and aerosol. Various in-situ samplers and lidar instruments simultaneously characterized the variability of atmospheric trace gases and the physical properties of aerosol particles. A large data set of continuous measurements of these atmospheric constituents has been collected under various meteorological conditions and air pollution levels. Together with the permanent measurement capability at the CESAR site characterizing the meteorological state of the atmosphere, the CINDI campaign provided a comprehensive observational data set of atmospheric constituents in a highly polluted region of the world during summertime. First detailed comparisons performed with the CINDI data show that slant column measurements of NO2, O4 and HCHO with MAX-DOAS agree within 5 to 15%, vertical profiles of NO2 derived from several independent instruments agree within 25% of one another, and MAX-DOAS aerosol optical thickness agrees within 20-30% with AERONET data. For the in-situ NO2 instrument using a molybdenum converter, a bias was found as large as 5 ppbv during day time, when compared to the other in-situ instruments using photolytic converters.

Atmospheric composition↗