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At least 829 records · Page 46
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Selective Oxidation and Cr Segregation in High-Entropy Oxide Thin Films

High-entropy oxides (HEOs) offer exceptional compositional flexibility and structural stability, making them promising materials for energy and catalytic applications. Here, in this study, we investigate Sr doping effects on B-site cation oxidation states, local composition, and structure in epitaxial La 1–x Sr x (Cr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 )O 3 thin films. X-ray spectroscopies reveal that Sr doping preferentially promotes Cr oxidation from Cr 3+ to Cr 6+ , partially oxidizes Co and Ni, while leaving Mn 4+ and Fe 3+ unchanged. Atomic-resolution scanning transmission electron microscopy with energy-dispersive X-ray spectroscopy shows pronounced Cr segregation, with depletion at the interface and enrichment at the surface, along with partial amorphization in heavily Sr-doped samples. This segregation is likely driven by oxidation-induced migration of smaller, high-valence Cr cations during growth. These findings highlight the critical interplay between charge compensation, local strain, and compositional fluctuations in HEOs, indicating that precise control over growth conditions is critical for tuning their surface composition and electronic structure toward more robust electrocatalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interplay Between Cation and Anion Redox in Ni-Based Disordered Rocksalt Cathodes

The reversibility of the redox processes plays a crucial role in the electrochemical performance of lithium-excess cation-disordered rocksalt (DRX) cathodes. Here, we report a comprehensive analysis of the redox reactions in a representative Ni-based DRX cathode. The aim of this work is to elucidate the roles of multiple cations and anions in the charge compensation mechanism that is ultimately linked to the unique electrochemical performance of Ni-based DRX cathodes. Generally, the low-voltage discharge plateau that results in the low energy efficiency and strong voltage hysteresis is associated with the low-voltage oxygen redox. However, incorporating Mo cation promotes the oxygen activity and the Mo migration between octahedral and tetrahedral sites enhances the O reduction potential as well as energy efficiency. This work highlights the important role that electrochemically inactive transition metal plays in the redox chemistry and provides useful insights into the potential pathway to further address the challenges in Ni-based DRX systems.

Yue, Yuan↗
DOE OSTI2020

Probing the Thermal-Driven Structural and Chemical Degradation of Ni-Rich Layered Cathodes by Co/Mn Exchange

The intrinsic poor thermal stability of layered LiNi x Co y Mn 1-x-y O 2 (NCM) cathodes and the exothermic side reactions triggered by the associated oxygen release are the main safety threats for their large-scale implantation. In NCM family, it is widely accepted that Ni is the stability troublemaker, while Mn has long been considered as a structure stabilizer, whereas the role of Co remains elusive. Here, via Co/Mn exchange in Ni-rich LiNi 0.83 Co 0.11 Mn 0.06 O 2 cathode, we demonstrate that, the chemical and structural stability of the deep delithiated NCM cathodes are significantly affected by Co, rather than the widely reported Mn. Operando synchrotron X-ray characterization coupling with in situ mass spectrometry reveal that the Co 4+ reduces prior to the reduction of Ni 4+ , and could thus prolong the Ni migration by occupying the tetrahedra sites, and hence postpone the oxygen release and thermal failure. In contrast, the Mn itself is stable, but barely stabilizes the Ni 4+ . Our results highlight the importance of evaluating the intrinsic role of compositional tuning on Ni-rich/Co-free layered oxide cathode materials to guarantee the safe operation of high-energy Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2024

Intergranular corrosion of Ni-30Cr in high-temperature hydrogenated water after removing surface passivating film

Abstract High-resolution transmission electron microscopy and atom probe tomography are used to characterize the initial passivation and subsequent intergranular corrosion of degraded grain boundaries in a model Ni-30Cr alloy exposed to 360 °C hydrogenated water. Upon initial exposure for 1000 h, the alloy surface directly above the grain boundary forms a thin passivating film of Cr 2 O 3 , protecting the underlying grain boundary from intergranular corrosion. However, the metal grain boundary experiences severe Cr depletion and grain boundary migration during this initial exposure. To understand how Cr depletion affects further corrosion, the local protective film was sputtered away using a glancing angle focused ion beam. Upon further exposure, the surface fails to repassivate, and intergranular corrosion is observed through the Cr-depleted region. Through this combination of high-resolution microscopy and localized passive film removal, we show that, although high-Cr alloys are resistant to intergranular attack and stress corrosion cracking, degradation-induced changes in the underlying metal at grain boundaries make the material more susceptible once the initial passive film is breached.

(S)TEM↗
DOE OSTI2021

Threatened salmon rely on a rare life history strategy in a warming landscape

We report that rare phenotypes and behaviours within a population are often overlooked, yet they may serve a heightened role for species imperilled by rapid warming. In threatened spring-run Chinook salmon spawning at the southern edge of the species range, we show late-migrating juveniles are critical to cohort success in years characterized by droughts and ocean heatwaves. Late migrants rely on cool river temperatures over summer, increasingly rare due to the combined effects of warming and impassable dams. Despite the dominance of late migrants, other strategies played an important role in many years. Our results suggest that further loss of phenotypic diversity will have critical impacts on population persistence in a warming climate. Predicted thermally suitable river conditions for late migrants will shrink rapidly in the future and will be largely relegated above impassable dams. Reconnecting diverse habitat mosaics to support phenotypic diversity will be integral to the long-term persistence of this species.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Unlocking anionic redox activity in O3-type sodium 3 d layered oxides via Li substitution

Sodium ion batteries, because of their sustainability attributes, could be an attractive alternative to Li-ion technology for specific applications. However, it remains challenging to design high energy density and moisture stable Na-based positive electrodes. Here, we report an O3-type NaLi 1/3 Mn 2/3 O 2 phase showing anionic redox activity, obtained through a ceramic process by carefully adjusting synthesis conditions and stoichiometry. This phase shows a sustained reversible capacity of 190 mAh g -1 that is rooted in cumulative oxygen and manganese redox processes as deduced by combined spectroscopy techniques. Unlike many other anionic redox layered oxides so far reported, O3-NaLi 1/3 Mn 2/3 O 2 electrodes do not show discernible voltage fade on cycling. This finding, rationalized by density functional theory, sheds light on the role of inter- versus intralayer 3d cationic migration in ruling voltage fade in anionic redox electrodes. Another practical asset of this material stems from its moisture stability, hence facilitating its handling and electrode processing. Altogether, this work offers future directions towards designing highly performing sodium electrodes for advanced Na-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Linking Small-Scale Flight Manoeuvers and Density Profiles to the Vertical Movement of Insects in the Nocturnal Stable Boundary Layer

Huge numbers of insects migrate over considerable distances in the stably-stratified night-time atmosphere with great consequences for ecological processes, biodiversity, ecosystem services and pest management. We used a combination of meteorological radar and lidar instrumentation at a site in Oklahoma, USA, to take a new look at the general assistance migrants receive from both vertical and horizontal airstreams during their long-distance flights. Movement in the nocturnal boundary layer (NBL) presents very different challenges for migrants compared to those prevailing in the daytime convective boundary layer, but we found that Lagrangian stochastic modelling is effective at predicting flight manoeuvers in both cases. A key feature for insect transport in the NBL is the frequent formation of a thin layer of fast-moving air – the low-level jet. Modelling suggests that insects can react rapidly to counteract vertical air movements and this mechanism explains how migrants are retained in the jet for long periods (e.g. overnight, and perhaps for several hours early in the morning). This results in movements over much longer distances than are likely in convective conditions, and is particularly significant for the reintroduction of pests to northern regions where they are seasonally absent due to low winter temperatures.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Electrolytic gold plating, stripping, and ion transport dynamics through a solid-state iodide perovskite

The pronounced electrochemical reactivity between halide perovskites and metal electrodes can introduce mobile extrinsic metal ions which can cause device instability or enable novel functionalities. Here we systematically investigate the kinetics of gold cation (Au + ) migration in indium tin oxide (ITO)/methylammonium lead triiodide (MAPbI 3 )/Au model devices under long-term potentiostatic biasing. Scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and density functional theory (DFT) analyses reveal that Au + ions, electrochemically generated at the Au anode, traverse the perovskite layer with diffusion coefficients on the order of 10 −11 to 10 −10 cm 2 s −1 and are subsequently reduced at the cathode as Au 0 clusters, resembling metal plating behavior in electrolytic cells and solid-state batteries during charging. Furthermore, reversing the applied bias strips the plated Au 0 , revealing reversibility suitable for bipolar resistive switching devices and providing direct evidence of the electrochemical and ionic nature of Au transport within the perovskite matrix. Quantitatively determining diffusion coefficients and ion concentrations provides foundational inputs for future drift-diffusion modelling opportunities and allows us to relate our findings to implications on long term operation of devices like photovoltaic modules. These results clearly demonstrate the solid-state electrochemical nature of perovskite devices, highlight methods to be more quantitative about ion transport properties, provide and emphasize the importance of disentangling electro-, photo-, photoelectrochemical processes for understanding device performance and unlocking new functionalities.

14 SOLAR ENERGY↗
DOE OSTI2021

Interfacial Characterization of Positive Bias Voltage Degradation in PV Modules

Degradation from high system voltage is a prevailing failure mode in fielded photovoltaic modules, and the degradation mechanism is inherently dependent on the bias polarity. Here we report the effects of positive bias. Modules under positive bias demonstrated a significant photocurrent loss caused by two routes. First, delamination and discoloration of the silicon nitride layer, leading to optical loss determined by reflectance measurements. Second, chemical discoloration of the cell gridlines and encapsulant (EVA), which is linked to an electrochemical reaction at the silver electrodes. Chemical compositional analysis using X-ray photoemission spectroscopy demonstrated that the discoloration is attributed to Ag 2 S and/or Ag 2 O. Evidence of Ag ion migration from the cell grid into the encapsulant is observed after shallow depth profiling on the EVA surface. However, Ag was not detected at the EVA/glass interface, inferring limited Ag ion transport through the EVA. The source of sulfur is believed to be ambient air, which diffused into the module through the breathable backsheet.

characterization↗
DOE OSTI2021

Diffusion-mediated chemical concentration variation and void evolution in ion-irradiated NiCoFeCr high-entropy alloy

High-entropy alloys (HEAs) are proposed as potential structural materials for advanced nuclear systems, but little is known about the response of matrix chemistry in HEAs upon irradiation. Here, we reveal a substantial change of matrix chemical concentration as a function of irradiation damage (depth) in equiatomic NiCoFeCr HEA irradiated by 3 MeV Ni ions. After ion irradiation, the matrix contains more Fe/Cr in depth shallower than ~900–1000 nm but more Ni/Co from ~900–1000 nm to the end of the ion-damaged region due to the preferential diffusion of vacancies through Fe/Cr. Preferential diffusion also facilitates migration of vacancies from high radiation damage region to low radiation damage region, leading to no void formation below ~900–1000 nm and void formation around the end of the ion-damaged region at a fluence of 5 × 10 16 cm -2 (~123 dpa, displacements per atom, peak dose under full cascade mode). As voids grow significantly at an increased fluence (8 × 10 16 cm -2 , 196 dpa), the matrix concentration does not change dramatically due to new voids formed below ~900–1000 nm.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Pulsed Neutron Capture for monitoring CO2 Storage with Enhanced Oil Recovery in Northern Michigan

Pulsed neutron capture (PNC) logging has been used as part of the Midwest Regional Carbon Sequestration Partnership (MRCSP) monitoring of CO2 injection and storage during assessment of enhanced oil recovery (EOR) in several northern Niagaran trend reefs in Michigan. A total of four reefs were selected for these studies to monitor CO2 migration and to test the viability and effectiveness of the PNC technology on reefs in various stages (depleted, active and new reefs) of CO2-EOR activities.

Bagley↗
DOE OSTI2024

Use of carbon electrodes to reduce mobile ion concentration and improve reliability of metal halide perovskite photovoltaics

Ion migration is one of the prime reasons for the rapid degradation of metal halide perovskite solar cells (PSCs), and we report on a method for quantifying mobile ion concentration (No) using a transient dark current measurement. We perform both ex-situ and in-situ measurements on PSCs and study the evolution of No in films and devices under a range of temperatures. We also study the effect of device architecture, top electrode chemistry, and metal halide perovskite composition and dimensionality on No. Two-dimensional perovskites are shown to reduce the ion concentration along with inert C electrodes that do not react with halides by ~99% while also improving mechanical reliability by ~250%. We believe this work can provide design guidelines for the development of stable PSCs through the lens of minimizing mobile ions and their evolution over time under operational conditions.

14 SOLAR ENERGY↗
DOE OSTI2020

Defect Kinetics and Control for Module Reliability

Potential induced degradation is currently one of the most important module degradation mechanisms. It has been suggested that stacking faults decorated with sodium from the module glass are responsible for this effect and authors have also shown the reversibility of this effect upon reverse biasing of the module. The importance of sodium in the failure mechanism is clear, however, little is known regarding the factors that control its diffusion into the wafer, making it nearly impossible to predict the performance of a given module and engineer it to be better. Sodium migration from module glass into silicon cells and the resulting module degradation is a clear example of how defect kinetics can determine overall module performance and long-term reliability. To the detriment of the industry and its bankability, no quantitative models yet exist to predict defect-assisted module degradation, limiting the progress in improving reliability. In particular, the understanding of defect behavior under high electric fields, under stresses imparted by encapsulation or temperature, and under real operating conditions over long periods of time is a crucial gap in the current state-of-the-art. In this work we developed a Defect-Device-Degradation model to predict defect behavior and its impact on device performance over the module operational lifetime using experimentally-determined defect parameterizations. The validated model will provide a platform for manufacturing process optimization across input materials and architectures to avoid deleterious defects upstream and enable enhanced module robustness.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deep Learning-based Surrogate Model for Efficient Reservoir Simulation in Large-scale Geological Carbon Storage: Application in IBDP Dataset

This project introduces an advanced deep learning (DL)-based surrogate modeling approach to enhance the efficiency and accuracy of large-scale geological carbon storage (GCS) simulations. Using the Illinois Basin Decatur Project (IBDP) dataset as training data, the study employs a residual U-Net architecture to predict critical state variables such as pressure and CO₂ saturation, as well as CO₂ plume migration. By incorporating key geological parameters (e.g., porosity, permeability, and rock facies) and physics-informed inputs like the diffusive time of flight and time step, the DL model effectively reduces computational complexity while maintaining robust physical constraints. Compared to traditional simulators like Eclipse, the DL model achieves remarkable accuracy, with a root mean square error (RMSE) of 1.57 psi for pressure and 0.007 for saturation, and dramatically reduces computational time from hours to just 69.9 seconds for 50-step simulations. These results demonstrate the potential of innovative DL methodologies to improve the predictivity and operational efficiency of GCS simulations, providing a reliable foundation for decision-making in CCS operations. Supported by the SMART initiative, this project underscores the success of leveraging computational innovations to advance CCS technologies.

advanced deep learning↗
DOE OSTI2023

Motion of Air Bubbles in a Cement Slurry

The dynamics of air (gas) bubbles in a column of cement slurry is examined numerically. The air injected at the bottom of a laboratory-scale column through a porous distributor plate spatially distributes and migrates as a swarm of bubbles throughout the slurry toward the freeboard. The two-phase system of the cement slurry and the air bubbles is modeled using the conservation equations of mass and linear momentum in the framework of the volume-of-fluid (VOF) approach. The cement slurry is modeled using the Herschel–Bulkley and Bingham fluid models. Results show that the mean Sauter diameter and the mean rise velocity of the bubbles decrease with the gas flow rate. Meanwhile, it is found that the rising of the bubbles is controlled by breakup events, along with relatively weak path instabilities of the bubbles resulting in relatively straight trajectories, independent of the gas flow rate. The extent of the yielded region appears larger for the Herschel–Bulkley model compared to the Bingham fluid model (by approximately 10%).

36 MATERIALS SCIENCE↗
DOE OSTI2020

The Open Cluster Chemical Abundances and Mapping Survey. IV. Abundances for 128 Open Clusters Using SDSS/APOGEE DR16

The Open Cluster Chemical Abundances and Mapping (OCCAM) survey aims to constrain key Galactic dynamical and chemical evolution parameters by the construction of a large, comprehensive, uniform, infrared-based spectroscopic data set of hundreds of open clusters. This fourth contribution from the OCCAM survey presents analysis using Sloan Digital Sky Survey/APOGEE DR16 of a sample of 128 open clusters, 71 of which we designate to be “high quality” based on the appearance of their color–magnitude diagram. We find the APOGEE DR16 derived [Fe/H] abundances to be in good agreement with previous high-resolution spectroscopic open cluster abundance studies. Using the high-quality sample, we measure Galactic abundance gradients in 16 elements, and find evolution of some of the [X/Fe] gradients as a function of age. We find an overall Galactic [Fe/H] versus R {sub GC} gradient of −0.068 ± 0.001 dex kpc{sup −1} over the range of 6 < R {sub GC} < 13.9 kpc; however, we note that this result is sensitive to the distance catalog used, varying as much as 15%. We formally derive the location of a break in the [Fe/H] abundance gradient as a free parameter in the gradient fit for the first time. We also measure significant Galactic gradients in O, Mg, S, Ca, Mn, Cr, Cu, Na, Al, and K, some of which are measured for the first time. Our large sample allows us to examine four well-populated age bins in order to explore the time evolution of gradients for a large number of elements and comment on possible implications for Galactic chemical evolution and radial migration.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The Evolution of Accreting Binaries: From Brown Dwarfs to Supermassive Black Holes

Circumbinary accretion occurs throughout the universe, from the formation of stars and planets to the aftermath of major galactic mergers. We present an extensive investigation of circumbinary accretion disks, studying circular binaries with mass ratios (q ≡ M 2 /M 1 ) from 0.01 to 1 and at each mass ratio probing the effects of disk thickness and viscosity. We study disks with aspect ratios H/r ϵ {0.1, 0.05, 0.03} and vary both the magnitude and spatial dependence of viscosity. Although thin accretion disks have previously been found to promote rapid inspirals of equal-mass binaries, we find that gravitational torques become weaker at lower mass ratios and most binaries with 0.01 ≤ q ≤ 0.04 outspiral, which may delay the coalescence of black hole binaries formed from minor mergers and cause high-mass exoplanets to migrate outward. However, in a number of cases, the disks accreting onto binaries with mass ratios ~0.07 fail to develop eccentric modes, leading to extremely rapid inspirals. Variability in black hole accretion correlates with disk eccentricity, and we observe variability above the ~10% level even for mass ratios of 0.01. We demonstrate that the spatial dependence of the viscosity (e.g., α vs. constant ν) significantly affects the degree of preferential accretion onto the secondary, resolving discrepancies between previous studies. Colder circumbinary disks remain eccentric even at q ~ 0.01 and sustain deep, asymmetric cavities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Application of GOTHIC to Groundwater Transport Analysis - 20152

Migration of pollutants and hazardous wastes, potentially containing radioactive isotopes, via groundwater transport is a concern at most waste cleanup sites. Predictive analysis can be used to evaluate mitigating actions intended to minimize impact on the environment and public exposure. GOTHIC is a multipurpose thermal hydraulics code that is used extensively in the nuclear industry for design, licensing and operation evaluations. It combines the capabilities of typical one-dimensional system codes and the essential features of Computational Fluid Dynamics (CFD) codes for three-dimensional analysis. There are other codes that are specifically developed for groundwater transport analysis and the results presented here are consistent with prior analyses. However, GOTHIC has some unique features that offer advantages for applications related to nuclear waste. Most importantly, it has been developed and maintained under a Quality Assurance program in compliance with the requirements of 10CFR50 Appendix B [2] and applicable portions of ASME NQA-1 [3] since 1995. Available GOTHIC capabilities that make the code especially useful for groundwater transport of nuclear materials include: - Tracking of any number of tracer elements for contaminants and other species of interest; - Radioactive decay and progeny of tracer elements; - Adsorption/desorption of tracer elements; - Tracking of any number of dissolved gases; - Release and absorption for dissolved gases; - Vapor phase tracking; - Non-Newtonian fluid modeling. The general porous body modeling approach makes GOTHIC well suited to groundwater transport analysis. The multi-region modeling approach used by GOTHIC simplifies model construction for regions of varying hydrologic characteristics and focuses the computational effort on regions of particular interest while simultaneously capturing the macroscopic response and any feedback effects across the larger domain. The applicability of GOTHIC to groundwater transport applications is demonstrated by comparing code results with available analytic or semi-analytic solutions for groundwater behavior. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗