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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Quantifying the Impacts of Grain-scale Heterogeneity on Mechanical Response

Driven by the exceedingly high computational demands of simulating mechanical response in complex engineered systems with finely resolved finite element models, there is a critical need to optimally reduce the fidelity of such simulations. The minimum required fidelity is constrained by error tolerances on the simulation results, but error bounds are often impossible to obtain a priori. One such source of error is the variability of material properties within a body due to spatially non-uniform processing conditions and inherent stochasticity in material microstructure. This study seeks to quantify the effects of microstructural heterogeneity on component- and system-scale performance to aid in the choice of an appropriate material model and spatial resolution for finite element analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Aerosol‐Jet‐Printable Covalent Organic Framework Colloidal Inks and Temperature‐Sensitive Nanocomposite Films

Abstract With molecularly well‐defined and tailorable 2D structures, covalent organic frameworks (COFs) have emerged as leading material candidates for chemical sensing, storage, separation, and catalysis. In these contexts, the ability to directly and deterministically print COFs into arbitrary geometries will enable rapid optimization and deployment. However, previous attempts to print COFs have been restricted by low spatial resolution and/or post‐deposition polymerization that limits the range of compatible COFs. Here, these limitations are overcome with a pre‐synthesized, solution‐processable colloidal ink that enables aerosol jet printing of COFs with micron‐scale resolution. The ink formulation utilizes the low‐volatility solvent benzonitrile, which is critical to obtaining homogeneous printed COF film morphologies. This ink formulation is also compatible with other colloidal nanomaterials, thus facilitating the integration of COFs into printable nanocomposite films. As a proof‐of‐concept, boronate‐ester COFs are integrated with carbon nanotubes (CNTs) to form printable COF‐CNT nanocomposite films, in which the CNTs enhance charge transport and temperature sensing performance, ultimately resulting in high‐sensitivity temperature sensors that show electrical conductivity variation by 4 orders of magnitude between room temperature and 300 °C. Overall, this work establishes a flexible platform for COF additive manufacturing that will accelerate the incorporation of COFs into technologically significant applications.

2D materials↗
DOE OSTI2025

Nano-laminography with a transmission X-ray microscope

Nano-laminography combines the penetrating power of hard X-rays with a tilted rotational geometry to deliver high-resolution, three-dimensional images of laterally extended, flat specimens that are otherwise incompatible with, or difficult to image using, conventional nano-tomography. In this work, we demonstrate a full-field, X-ray nano-laminography system implemented with the transmission X-ray microscope at beamline 32-ID of the upgraded Advanced Photon Source at Argonne National Laboratory, USA. By rotating the sample around an axis inclined by 20° to the incident beam, the technique minimizes the long optical path lengths that would otherwise generate excessive artifacts when planar samples are imaged edge-on. The efficiency of the technique is demonstrated with 50 nm spatial resolution and minute-scale temporal resolution 3D imaging of a planar integrated circuit sample and targeted imaging of an individual particle within a powder sample, where mounting procedures are typically challenging in regular nano-tomography. The sample mounting strategy, data acquisition, and reconstruction method will also be discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Rare Neutrino Interaction and $\pi^0$ Production Cross Sections with MicroBooNE

MicroBooNE is a Liquid Argon Time Projection Chamber, able to image neutrino interactions with excellent spatial and timing resolution, enabling the identification of complex final states resulting from neutrino-nucleus interactions. This poster will provide an overview of measurements for rare final states, such as and η production. These processes both provide unique sensitivities to the interplay between nucleon-level cross-section physics and nuclear-level physics, as well as account for sources of background in proton decay experiments. Furthermore, this poster showcases MicroBooNE’s measurements of total and first-order differential cross-sections on argon for muon neutrino interactions producing neutral pions in the final-state. These interactions will dominate the event rates observed at forthcoming high-precision neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

VA Determinants of Health Data Curation Documentation FY25-Q2

The U.S. Department of Veterans Affairs (VA) places the health and well-being of our nation’s veterans as its top priority. VA is dedicated to offering timely access to high-quality, evidence-based mental health care that meets the needs of veterans and supports their reintegration into society. One of our core missions is to prevent suicide among veterans through innovative approaches and resources. With funding from the VA Office of Mental Health and Suicide Prevention (OMHSP), the Determinants of Health (EDH) project has developed innovative datasets associated with specific health outcomes, a methodology for transforming spatiotemporal data from one spatial reference (e.g., a 1km grid) to another (e.g., US Census Tracts), and capabilities for modeling health outcomes. These datasets represent an enhancement of the Agency for Healthcare Research and Quality (AHRQ), addressing key gaps by introducing finer spatial resolution (Census Tract) and additional geographical covariates into existing data. The curation and standardization of these datasets is a complex task since they often originate from various sources and are measured at different spatial and temporal resolutions. For example, US Census data products typically use census blocks, block groups, or counties, while data like weather data are available on 1km grids. Some economic data may only be available at the zip code level. In this context, ‘standardized’ means that all datasets share the same spatial extent (e.g., US Census Tract and/or County), and ‘curated’ implies a repeatable process with data provenance and the use of appropriate methodologies for covariate conversion. The Determinants of Health datasets draw from multiple sources, resulting in variables with varying degrees of availability, patterns of missing data, and methodological considerations across different sources, geographies, and years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

VA Determinants of Health Data Curation Documentation FY25-Q3

The U.S. Department of Veterans Affairs (VA) places the health and well-being of our nation’s veterans as its top priority. VA is dedicated to offering timely access to high-quality, evidence-based mental health care that meets the needs of veterans and supports their reintegration into society. One of our core missions is to prevent suicide among veterans through innovative approaches and resources. With funding from the VA Office of Mental Health and Suicide Prevention (OMHSP), the Determinants of Health (EDH) project has developed innovative datasets associated with specific health outcomes, a methodology for transforming spatiotemporal data from one spatial reference (e.g., a 1km grid) to another (e.g., US Census Tracts), and capabilities for modeling health outcomes. These datasets represent an enhancement of the Agency for Healthcare Research and Quality (AHRQ), addressing key gaps by introducing finer spatial resolution (Census Tract) and additional geographical covariates into existing data. The curation and standardization of these datasets is a complex task since they often originate from various sources and are measured at different spatial and temporal resolutions. For example, US Census data products typically use census blocks, block groups, or counties, while data like weather data are available on 1km grids. Some economic data may only be available at the zip code level. In this context, ‘standardized’ means that all datasets share the same spatial extent (e.g., US Census Tract and/or County), and ‘curated’ implies a repeatable process with data provenance and the use of appropriate methodologies for covariate conversion. The Determinants of Health datasets draw from multiple sources, resulting in variables with varying degrees of availability, patterns of missing data, and methodological considerations across different sources, geographies, and years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

VA Community Determinants of Health Data Curation Documentation FY25-Q4

The U.S. Department of Veterans Affairs (VA) places the health and well-being of our nation’s veterans as its top priority. VA is dedicated to offering timely access to high-quality, evidence-based mental health care that meets the needs of veterans and supports their reintegration into society. One of our core missions is to prevent suicide among veterans through innovative approaches and resources. With funding from the VA Office of Mental Health and Suicide Prevention (OMHSP), the Determinants of Health (EDH) project has developed innovative datasets associated with specific health outcomes, a methodology for transforming spatiotemporal data from one spatial reference (e.g., a 1km grid) to another (e.g., US Census Tracts), and capabilities for modeling health outcomes. These datasets represent an enhancement of the Agency for Healthcare Research and Quality (AHRQ), addressing key gaps by introducing finer spatial resolution (Census Tract) and additional geographical covariates into existing data. The curation and standardization of these datasets is a complex task since they often originate from various sources and are measured at different spatial and temporal resolutions. For example, US Census data products typically use census blocks, block groups, or counties, while data like weather data are available on 1km grids. Some economic data may only be available at the zip code level. In this context, standardized’ means that all datasets share the same spatial extent (e.g., US Census Tract and/or County), and ‘curated’ implies a repeatable process with data provenance and the use of appropriate methodologies for covariate conversion. The Determinants of Health datasets draw from multiple sources, resulting in variables with varying degrees of availability, patterns of missing data, and methodological considerations across different sources, geographies, and years.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Rare Neutrino Interaction and $\pi^0$ Production Cross Sections with MicroBooNE

MicroBooNE is a Liquid Argon Time Projection Chamber, able to image neutrino interactions with excellent spatial and timing resolution, enabling the identification of complex final states resulting from neutrino-nucleus interactions. This poster will provide an overview of measurements for rare final states, such as and η production. These processes both provide unique sensitivities to the interplay between nucleon-level cross-section physics and nuclear-level physics, as well as account for sources of background in proton decay experiments. Furthermore, this poster showcases MicroBooNE’s measurements of total and first-order differential cross-sections on argon for muon neutrino interactions producing neutral pions in the final-state. These interactions will dominate the event rates observed at forthcoming high-precision neutrino experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Entrainment and aerosol effects on marine boundary-layer clouds: An investigation using ACE-ENA data from HOLODEC, G1, Pico and ACTOS (Final Report on Project Activities)

Marine boundary-layer clouds cover large regions of the globe and are known to strongly influence radiative balances. The microphysical properties and persistence of these clouds are tightly coupled with cloud-top entrainment and aerosol properties within both the boundary layer and the overlying free troposphere. This work addressed the microphysical response to entrainment and aerosol properties in marine stratocumulus clouds, using data from the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) project. Specifically, emphasis was placed on 1. extensive in situ measurements taken with the Atmospheric Radiation Measurement (ARM) G1 aircraft using the Holographic Detector for Clouds (Holodec) instrument; 2. airborne measurements obtained with the helicopter-borne Airborne Cloud Turbulence Observation System (ACTOS) operated by the Leibniz Institute for Tropospheric Research (TROPOS) during the first phase of ACE-ENA; and 3. above-boundary-layer, mountain-top measurements taken at the Pico Mountain Observatory (OMP) by the research group of the co-investigator and scientists from TROPOS during the first phase of ACE-ENA. The work is aligned with the topic “Warm Boundary-Layer Atmospheric Processes.” Key results include the following. Data from the Holographic Detector for Clouds (Holodec) were reprocessed, refined, and validated through a careful instrument intercomparison, resulting in a high-quality dataset available on the ARM archive for ACE-ENA. High-resolution ACTOS measurements of thermodynamics, microphysical, and turbulence properties were analyzed to explore the behavior of the entrainment velocity at cloud top. Analysis of the vertical variability of cloud droplet size distribution shape suggests that mixing is more inhomogeneous near cloud top, and more homogeneous deeper into the cloud. Analysis of aerosol measurements from OMP explored the mixing state and cloud condensation nucleus properties, as well as the implications for radiative forcing. Finally, a machine learning algorithm was developed for identifying characteristic cloud droplet size distributions, and was employed to explore microphysical regimes in stratocumulus clouds observed during ACE-ENA. The characteristic size distributions are narrow, and only when spatially averaged do they produce the broad “gamma” distributions typically assumed in models. This implies that precipitation development should account for variability and correlations in the distribution shape as well as the number concentration of cloud droplets.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Sub-10 nm Probing of Ferroelectricity in Heterogeneous Materials by Machine Learning Enabled Contact Kelvin Probe Force Microscopy

Reducing the dimensions of ferroelectric materials down to the nanoscale has strong implications on the ferroelectric polarization pattern and on the ability to switch the polarization. As the size of ferroelectric domains shrinks to the nanometer scale, the heterogeneity of the polarization pattern becomes increasingly pronounced, enabling a large variety of possible polar textures in nanocrystalline and nanocomposite materials. Critical to the understanding of fundamental physics of such materials and hence their applications in electronic nanodevices is the ability to investigate their ferroelectric polarization at the nanoscale in a nondestructive way. We show that contact Kelvin probe force microscopy (cKPFM) combined with a k-means response clustering algorithm enables to measure the ferroelectric response at a mapping resolution of 8 nm. In a BaTiO 3 thin film on silicon composed of tetragonal and hexagonal nanocrystals, we determine a nanoscale lateral distribution of discrete ferroelectric response clusters, fully consistent with the nanostructure determined by transmission electron microscopy. Moreover, we apply this data clustering method to the cKPFM responses measured at different temperatures, which allows us to follow the corresponding change in the polarization pattern as the Curie temperature is approached and across the phase transition. This work opens up perspectives for mapping complex ferroelectric polarization textures such as curled/swirled polar textures that can be stabilized in epitaxial heterostructures and more generally for mapping the polar domain distribution of any spatially highly heterogeneous ferroelectric materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Trends in Warm Season Mesoscale Convective Systems Over Asia in 2001–2020

Mesoscale convective systems (MCSs) frequently occur over Asia during the warm season, often producing intense precipitation with associated socioeconomic impacts. Here we reveal significant trends in MCS occurrence frequency and related precipitation in Asia during the warm season (March–September) in 2001–2020, using a tracking method that combines cloud and precipitation criteria with high-resolution satellite data from the Global Precipitation Measurement mission. To examine whether there are differences between MCSs of different scales, both meso-α scales (MαCSs) and meso-β scales (MβCSs), with horizontal scales of 200–2,000 km and 20–200 km, are tracked. The distribution pattern of frequency and related precipitation of both MαCSs and MβCSs are quite similar and manifest positive trends over East Asia (EA) and Northeast Asia, and negative trend over Southeast Asia (SEA). The MCS precipitation trend contributes significantly to total precipitation trend, with MαCSs contributing the most. Our analysis indicates the trend in lower-tropospheric water vapor flux convergence has a similar spatial pattern to the MCS frequency and related precipitation trend. Based on an atmospheric moisture flux decomposition analysis, the water vapor flux convergence trend can largely be explained by the change in horizontal wind convergence, while the specific humidity trend driven largely by temperature change plays a minor role. In conclusion, the trend in wind convergence in EA and SEA is possibly related to the evident trend in the lower-tropospheric anticyclone over the western North Pacific and SEA, which might be due to the relatively stronger warming in the Indian Ocean during the past two decades.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

VA Community Determinants of Health Data Curation Documentation FY26-Q1

The U.S. Department of Veterans Affairs (VA) places the health and well-being of our nation’s veterans as its top priority. VA is dedicated to offering timely access to high-quality, evidence-based mental health care that meets the needs of veterans and supports their reintegration into society. One of our core missions is to prevent suicide among veterans through innovative approaches and resources. With funding from the VA Office of Mental Health and Suicide Prevention (OMHSP), the Community Determinants of Health (EDH) Data project has developed innovative datasets associated with specific health outcomes, a methodology for transforming spatiotemporal data from one spatial reference (e.g., a 1km grid) to another (e.g., US Census Tracts), and capabilities for modeling health outcomes. These datasets represent an enhancement of the Agency for Healthcare Research and Quality (AHRQ), addressing key gaps by introducing finer spatial resolution (Census Tract) and additional geographical covariates into existing data. The curation and standardization of these datasets is a complex task since they often originate from various sources and are measured at different spatial and temporal resolutions. For example, US Census data products typically use census blocks, block groups, or counties, while data like weather data are available on 1km grids. Some economic data may only be available at the zip code level. In this context, ‘standardized’ means that all datasets share the same spatial extent (e.g., US Census Tract and/or County), and ‘curated’ implies a repeatable process with data provenance and the use of appropriate methodologies for covariate conversion. The Community Determinants of Health datasets draw from multiple sources, resulting in variables with varying degrees of availability, patterns of missing data, and methodological considerations across different sources, geographies, and years.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2026

VA Community Determinants of Health Data Curation Documentation FY26-Q2

The U.S. Department of Veterans Affairs (VA) places the health and well-being of our nation’s veterans as its top priority. VA is dedicated to offering timely access to high-quality, evidence-based mental health care that meets the needs of veterans and supports their reintegration into society. One of our core missions is to prevent suicide among veterans through innovative approaches and resources. With funding from the VA Office of Mental Health and Suicide Prevention (OMHSP), the Community Determinants of Health (EDH) Data project has developed innovative datasets associated with specific health outcomes, a methodology for transforming spatiotemporal data from one spatial reference (e.g., a 1 km grid) to another (e.g., U.S. Census Tracts), and capabilities for modeling health outcomes. These datasets represent an enhancement of the Agency for Healthcare Research and Quality (AHRQ), addressing key gaps by introducing finer spatial resolution (Census Tract) and additional geographical covariates into existing data. The curation and standardization of these datasets is a complex task since they often originate from various sources and are measured at different spatial and temporal resolutions. For example, U.S. Census data products typically use census blocks, block groups, or counties, while data like weather data are available on 1 km grids. Some economic data may only be available at the ZIP code level. In this context, ‘standardized’ means that all datasets share the same spatial extent (e.g., U.S. Census Tract and/or County), and ‘curated’ implies a repeatable process with data provenance and the use of appropriate methodologies for covariate conversion. The Community Determinants of Health datasets draw from multiple sources, resulting in variables with varying degrees of availability, patterns of missing data, and methodological considerations across different sources, geographies, and years.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

High-Resolution Spatio-Temporal Estimation of Net Ecosystem Exchange in Ice-Wedge Polygon Tundra Using In Situ Sensors and Remote Sensing Data

Land-atmosphere carbon exchange is known to be extremely heterogeneous in arctic ice-wedge polygonal tundra regions. In this study, a Kalman filter-based method was developed to estimate the spatio-temporal dynamics of daytime average net ecosystem exchange (NEEday) at 0.5-m resolution over a 550 m by 700 m study site. We integrated multi-scale, multi-type datasets, including normalized difference vegetation indices (NDVIs) obtained from a novel automated mobile sensor system (or tram system) and a greenness index map obtained from airborne imagery. We took advantage of the significant correlations between NDVI and NEEday identified based on flux chamber measurements. The weighted average of the estimated NEEday within the flux-tower footprint agreed with the flux tower data in term of its seasonal dynamics. We then evaluated the spatial variability of the growing season average NEEday, as a function of polygon geomorphic classes; i.e., the combination of polygon types—which are known to present different degradation stages associated with permafrost thaw—and microtopographic features (i.e., troughs, centers and rims). Our study suggests the importance of considering microtopographic features and their spatial coverage in computing spatially aggregated carbon exchange.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Effects of head modeling errors on the spatial frequency representation of MEG

Abstract Objectives. We aim to investigate the effects of head model inaccuracies on signal and source reconstruction accuracies for various sensor array distances to the head. This allows for the assessment of the importance of head modeling for next-generation magnetoencephalography (MEG) sensors, optically-pumped magnetometers (OPM). Approach. A 1-shell boundary element method (BEM) spherical head model with 642 vertices of radius 9 cm and conductivity of 0.33 S m −1 was defined. The vertices were then randomly perturbed radially up to 2%, 4%, 6%, 8% and 10% of the radius. For each head perturbation case, the forward signal was calculated for dipolar sources located at 2 cm, 4 cm, 6 cm and 8 cm from the origin (center of the sphere), and for a 324 sensor array located at 10 cm to 15 cm from the origin. Equivalent current dipole (ECD) source localization was performed for each of these forward signals. The signal for each perturbed spherical head case was then analyzed in the spatial frequency domain, and the signal and ECD errors were quantified relative to the unperturbed case. Main results. In the noiseless and high signal-to-noise ratio (SNR) case of approximately ≥6 dB, inaccuracies in our spherical BEM head conductor models lead to increased signal and ECD inaccuracies when sensor arrays are placed closer to the head. This is true especially in the case of deep and superficial sources. In the noisy case however, the higher SNR for closer sensor arrays allows for an improved ECD fit and outweighs the effects of head geometry inaccuracies. Significance. OPMs may be placed directly on the head, as opposed to the more commonly used superconducting quantum interference device sensors which must be placed a few centimeters away from the head. OPMs thus allow for signals of higher spatial resolution to be captured, resulting in potentially more accurate source localizations. Our results suggest that an increased emphasis on accurate head modeling for OPMs may be necessary to fully realize its improved source localization potential.

Yeo, Wan-Jin (ORCID:0000000241417123)↗
DOE OSTI2022

Improving tide-estuary representation in MPAS-Ocean (Final Report)

The overarching goal of this research is to produce a skill-assessed tide-estuary representation, including BGC (biogeochemistry) components of the ecosystem, into the MPAS-O global climate modeling system. Specifically, in the original proposal we proposed one-way nesting, into global MPAS-O, of a high-resolution model for TES (tidal and estuary systems) including the coupling of the BGC components. We have completed the proposed tasks during the past 4 years. Specifically, after extensive consultation with the MPAS-O group during the first year, we have decided to go beyond the original proposal and to two-way nest SCHISM into MPAS-O. As a result, SCHISM-CoSiNE (with CoSiNE being the BGC model) is now fully integrated into MPAS-O as a subroutine (more precisely, an analysis member) and can be invoked as MPAS-O is running with two-way exchange of information between the TES and global models (with proper spatial interpolation done on the fly). As originally proposed, we have also developed the new finite-volume (FV) model MPAS-OI (aka ELCIRC-sub) for TES. We have conducted several tests using the coupled MPAS-SCHISM- CoSiNE model and also MPAS-OI for Columbia River, San Francisco Bay and Chesapeake Bay. Four journal publications have been produced so far as the result of the project and 1 is under review (cf. Publication section). With these achievements, we will be ready to conduct fully coupled simulations of TES and global ocean anywhere, as soon as some missing capabilities in MPAS-O (e.g. tides, improved ability to handle the boundary conditions, and streamlining of the global BGC model) are worked out. The significance of the outcome of this project cannot be overstated. It marks the first time, as far as we know, that a global climate model is tightly coupled to a bona fide nearshore and terrestrial model (SCHISM system); in fact SCHISM is the first bona fide compound flooding model that seamlessly covers the coastal ocean, estuaries, rivers and watersheds (Ye et al. 2020; Zhang et al. 2020). The coupled model will reduce the errors and uncertainties of the MPAS-O global climate model system. It also complements and extends on-going E3SM project, as the latter seeks in the long-term to include components required to simulate impacts of sea-level change and storm surge on coastal regions, including wave models and focusing resolution in coastal and storm-track regions, as an important component of the Cryosphere-ocean system. Note that a spectral wave model (the unstructured-grid version of Wave Watch III, aka Wind Wave Model) is already incorporated inside the SCHISM system and is therefore directly accessible in the coupled system.

58 GEOSCIENCES↗
DOE OSTI2023

Short-lead seasonal precipitation forecast in northeastern Brazil using an ensemble of artificial neural networks

This study assesses the deterministic and probabilistic forecasting skill of a 1-month-lead ensemble of Artificial Neural Networks (EANN) based on low-frequency climate oscillation indices. The predictand is the February-April (FMA) rainfall in the Brazilian state of Ceará, which is a prominent subject in climate forecasting studies due to its high seasonal predictability. Additionally, the study proposes combining the EANN with dynamical models into a hybrid multi-model ensemble (MME). The forecast verification is carried out through a leave-one-out cross-validation based on 40 years of data. The EANN forecasting skill is compared with traditional statistical models and the dynamical models that compose Ceará’s operational seasonal forecasting system. A spatial comparison showed that the EANN was among the models with the smallest Root Mean Squared Error (RMSE) and Ranked Probability Score (RPS) in most regions. Moreover, the analysis of the area-aggregated reliability showed that the EANN is better calibrated than the individual dynamical models and has better resolution than Multinomial Logistic Regression for above-normal (AN) and below-normal (BN) categories. It is also shown that combining the EANN and dynamical models into a hybrid MME reduces the overconfidence of the extreme categories observed in a dynamically-based MME, improving the reliability of the forecasting system.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Deciphering phase evolution in complex metal oxide thin films via high-throughput materials synthesis and characterization

Discovery of structure-property relationships in thin film alloys of complex metal oxides enabled by high-throughput materials synthesis and characterization facilities is demonstrated here with a case-study. In this study, thin films of binary transition metal oxides (Ti–Zn) are prepared by pulsed laser deposition with continuously varying Ti:Zn ratio, creating combinatorial samples for exploration of the properties of this material family. The atomic structure and electronic properties are probed by spatially resolved techniques including x-ray absorption near edge structures (XANES) and x-ray fluorescence (XRF) at the Ti and Zn K-edge, x-ray diffraction, and spectroscopic ellipsometry. The observed properties as a function of Ti:Zn ratio are resolved into mixtures of five distinguishable phases by deploying multivariate curve resolution analysis on the XANES spectral series, under constraints set by results from the other characterization techniques. First-principles computations based on density function theory connect the observed properties of each distinct phase with structural and spectral characteristics of crystalline polymorphs of Ti–Zn oxide. Continuous tuning of the optical absorption edge as a function of Ti:Zn ratio, including the unusual observation of negative optical bowing, exemplifies a functional property of the film correlated to the phase evolution.

36 MATERIALS SCIENCE↗