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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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Secondary Ion Mass Spectrometry (SIMS) for Chemical Characterization of Metal Halide Perovskites

Metal halide perovskite (MHP) solar cells have attracted much attention due to the rapidly growing power conversion efficiency that has reached 25.2% in a decade, comparable to established commercial photovoltaic modules. Compositional engineering is one of the most effective methods to boost the performance of MHP solar cells. Further improving the efficiency and the stability of MHP solar cells necessitates good understanding of the chemical–efficiency correlation and the chemical evolution during the degradation of MHP solar cells. In this regard, time-of-flight secondary ion mass spectrometry (ToF-SIMS) is a powerful tool to investigate the chemical aspect of MHPs and has played an important role in advancing the development of MHP optoelectronics. However, up to date, a review that can guide future utilization of ToF-SIMS in the MHP development is missing. In this paper, the capabilities of ToF-SIMS in MHP investigations are summarized and analyzed from simple material synthesis and chemical distribution to more complicated device operation mechanism and stability. The strength of ToF-SIMS in resolving important issues in this field, such as interface composition, ion migration, and degradation in MHP is highlighted. Finally, an outlook with an emphasis on making the utmost of ToF-SIMS in developing MHP devices is provided.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A Surface Se-Substituted LiCo[O 2-δ Se δ ] Cathode with Ultrastable High-Voltage Cycling in Pouch Full-Cells

Cycling LiCoO 2 to above 4.5 V for higher capacity is enticing; however, hybrid O anion- and Co cation-redox (HACR) at high voltages facilitates intrinsic O α - (α < 2) migration, causing oxygen loss, phase collapse, and electrolyte decomposition that severely degrade the battery cyclability. Hereby, commercial LiCoO 2 particles are operando treated with selenium, a well-known anti-aging element to capture oxygen-radicals in the human body, showing an “anti-aging” effect in high-voltage battery cycling and successfully stopping the escape of oxygen from LiCoO 2 even when the cathode is cycled to 4.62 V. Furthermore, ab initio calculation and soft X-ray absorption spectroscopy analysis suggest that during deep charging, the precoated Se will initially substitute some mobile O α - at the charged LiCoO 2 surface, transplanting the pumped charges from O α - and reducing it back to O 2- to stabilize the oxygen lattice in prolonged cycling. As a result, the material retains 80% and 77% of its capacity after 450 and 550 cycles under 100 mA g -1 in 4.57 V pouch full-cells matched with a graphite anode and an ultralean electrolyte (2 g Ah -1 ).

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photoinduced Halide Segregation in Ruddlesden–Popper 2D Mixed Halide Perovskite Films

2D lead halide perovskites, which exhibit bandgap tunability and increased chemical stability, have been found to be useful for designing optoelectronic devices. Reducing dimensionality with decreasing number of layers (n = 10–1) also imparts resistance to light-induced ion migration as seen from the halide ion segregation and dark recovery in mixed halide (Br:I = 50:50) perovskite films. The light-induced halide ion segregation efficiency, as determined from difference absorbance spectra, decreases from 20% to <1% as the dimensionality is decreased for 2D perovskite film from n = 10 to 1. The segregation rate constant (ksegregation), which decreases from 5.9 × 10 –3 s –1 (n = 10) to 3.6 × 10 –4 s –1 (n = 1), correlates well with nearly an order of magnitude decrease observed in charge-carrier lifetime (τ average = 233 ps for n = 10 vs τ avg = 27 ps for n = 1). The tightly bound excitons in 2D perovskites make charge separation less probable, which in turn decreases the halide mobility and resulting phase segregation. Furthermore, the importance of controlling the dimensionality of the 2D architecture in suppressing halide ion mobility is discussed.

14 SOLAR ENERGY↗
DOE OSTI2020

Methylammonium Lead Tribromide Single Crystal Detectors towards Robust Gamma-Ray Photon Sensing

In recent years, hybrid perovskite single crystalline solid-state detectors have shown promise in γ-ray spectroscopy. Here, the γ-ray photon induced electrical pulses are investigated, which are produced by perovskite solid-state detectors made with the commonly used methylammonium lead tribromide crystals with chlorine incorporation. Under low electric field detector operation, slow pulses generated by γ-rays with average rise times of 65 µs are observed, which decreases to 20 µs when a higher electrical field of 500 V cm -1 is applied. However, the baseline becomes noisy quickly, which prevents collection of clean pulses for spectra construction. Further, by systematically measuring the temperature dependence and current–voltage characteristics, such instability is attributed to the local ion migration under electrical field creating a fluctuating dark noise, which presents a major challenge in perovskite γ-ray detector technologies. It is demonstrated that cycling the bias between positive and negative polarity can stabilize the detector, allowing for longer periods of pulse accumulation for generating energy resolved spectra with resolutions of ≈35% at 59.6 keV and ≈25% at 662 keV at room temperature. The study indicates that the main limiting factors of perovskite-based γ-ray detectors are slow rise times and bias instability. Finally, these challenges must be properly addressed to achieve reproducible, high-resolution γ-ray detection.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Behavioral patterns of bats at a wind turbine confirm seasonality of fatality risk

Abstract Bat fatalities at wind energy facilities in North America are predominantly comprised of migratory, tree‐dependent species, but it is unclear why these bats are at higher risk. Factors influencing bat susceptibility to wind turbines might be revealed by temporal patterns in their behaviors around these dynamic landscape structures. In northern temperate zones, fatalities occur mostly from July through October, but whether this reflects seasonally variable behaviors, passage of migrants, or some combination of factors remains unknown. In this study, we examined video imagery spanning one year in the state of Colorado in the United States, to characterize patterns of seasonal and nightly variability in bat behavior at a wind turbine. We detected bats on 177 of 306 nights representing approximately 3,800 hr of video and > 2,000 discrete bat events. We observed bats approaching the turbine throughout the night across all months during which bats were observed. Two distinct seasonal peaks of bat activity occurred in July and September, representing 30% and 42% increases in discrete bat events from the preceding months June and August, respectively. Bats exhibited behaviors around the turbine that increased in both diversity and duration in July and September. The peaks in bat events were reflected in chasing and turbine approach behaviors. Many of the bat events involved multiple approaches to the turbine, including when bats were displaced through the air by moving blades. The seasonal and nightly patterns we observed were consistent with the possibility that wind turbines invoke investigative behaviors in bats in late summer and autumn coincident with migration and that bats may return and fly close to wind turbines even after experiencing potentially disruptive stimuli like moving blades. Our results point to the need for a deeper understanding of the seasonality, drivers, and characteristics of bat movement across spatial scales.

17 WIND ENERGY↗
DOE OSTI2022

Chemical and mechanical interfacial degradation in bifacial glass/glass and glass/transparent backsheet photovoltaic modules

Abstract Glass/glass (G/G) photovoltaic modules are quickly rising in popularity, but the durability of modern G/G packaging has not yet been established. In this work, we examine the interfacial degradation modes in G/G and glass/transparent backsheet modules under damp heat (DH) with and without system bias voltage, comparing emerging polyolefin elastomer (POE) and industry‐standard poly(ethylene‐co‐vinyl acetate) (EVA) encapsulants. We investigate the transport of ionic species at cell/encapsulant interfaces, demonstrating that POE limits both sodium and silver ion migration compared with EVA. Changes to the chemical structures of the encapsulants at the cell/encapsulant interfaces demonstrate that both POE and EVA are more susceptible to degradation in modules with a transparent backsheet than in the G/G configuration. Adhesion testing reveals that POE and EVA have comparable critical debond energies after the DH exposures regardless of system bias polarity. The results of this study indicate that the interfacial degradation mechanisms of G/G appear to be similar to those of conventional glass/backsheet modules. For emerging materials, our results demonstrate that POE offers advantages over EVA but that transparent backsheets may accelerate encapsulant degradation due to increased moisture ingress when compared with the G/G structure.

14 SOLAR ENERGY↗
DOE OSTI2024

Evolution of dislocation loops in irradiated α-Uranium: An atomistically-informed cluster dynamics investigation

An atomistically-informed mean field cluster dynamics model has been developed to investigate the nucleation and growth of prismatic loops in irradiated a-Uranium. TEM analysis of neutron irradiated a-Uranium shows the evolution of self-interstitial atom and vacancy loops on (010) and (100) crystallographic planes, respectively, resulting in an anisotropic lattice swelling of its face-centered orthorhombic crystal. To provide model parameters, the crystallography of loops and the binding energy of point defects to these loops were studied using an angular dependent EAM potential and classical molecular dynamics (MD) simulations. Furthermore, using the bond-boost hyperdynamics method, the anisotropic diffusion of interstitials and vacancies in a-Uranium was investigated. Here, the mechanisms of point defect diffusion and the associated migration energies were reported and compared with previous DFT studies. The energetics and kinetic quantities mentioned above were used in the cluster dynamics model to predict the cluster density as a function of dose rate, dose and temperature and the results were compared to the reported neutron irradiation experiments. The model predictions reveal an accumulation of small sized vacancy loops along with a population of large and growing self-interstitial loops, which closely corresponds to the TEM observations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Beyond curvature-driven grain growth: Insights from fully anisotropic Monte Carlo Potts simulations

Grain boundary (GB) motion away from the center of curvature, termed anti-curvature behavior, has recently been observed in 3D experiments but is not predicted by classical grain growth theory. In this study, we investigate this behavior using a novel, fully anisotropic Monte Carlo Potts (MCP) model that incorporates both misorientation and inclination dependencies of GB energy. We perform 3D grain growth simulations with isotropic and anisotropic GB energies to explore the relationship between GB velocity and curvature. Contrary to the classical relation that velocity is a product of reduced mobility and mean curvature, we observe no consistent correlation between velocity and mean curvature for individual GBs, even under isotropic conditions, though there is correlation between the average velocity and curvature for some cases. The 3D simulations exhibit frequent anti-curvature motion regardless of GB energy anisotropy including with isotropic GBs, though larger curvatures occur with anisotropic GB energy functions that promote low-energy GBs. In 2D simulations, anti-curvature behavior only occurs with the anisotropic functions that favor low-energy GBs. This difference between 2D and 3D results suggests that anti-curvature behavior results in part from the increased freedom of motion intrinsic in 3D GB networks. Furthermore, our results support recent experimental observations that demonstrate that simple curvature-driven models are insufficient for describing GB migration in polycrystals.

Anti-curvature↗
DOE OSTI2020

Strong temporal variability in methane fluxes from natural gas well pad soils

We measured methane and carbon dioxide fluxes at natural gas well pad soils and undisturbed soils in the Rocky Mountain and Gulf Coast regions of the United States, including producing and gas storage wells. We collected both short-term (15 min) and multi-day (between 3 and 8), continuous measurements at 47 well pads and two undisturbed locations. Methane fluxes varied by more than an order of magnitude over periods as short as 30 min (e.g., 19–593 mg m -2 h -1 in one instance), and diurnal and seasonal variability was also significant (e.g., spring-to-fall change from 509 to 14174 mg m -2 h -1 ). We hypothesize that short-term flux variability was caused by pulsed flow of methane during its migration through the subsurface. Barometric pressure and well conditions likely impacted fluxes, but we found only weak evidence for this. Bacterial methanotrophy appeared to impact methane flux magnitude and variability. We injected methane into the subsurface at one well, and we found that, while fluxes of methane and carbon dioxide, and combustible soil gas concentrations, increased in response to the injection, the response was not uniform, and fluxes exhibited high hourly-scale variability, in spite of a constant injection rate. Methane fluxes tended to be higher at well pad soils compared to background soils (often much higher), and fluxes tended to be higher at well pad locations closer to the well head.

03 NATURAL GAS↗
DOE OSTI2021

Pore-scale CFD simulations of clay mobilization in natural porous media due to fresh water injection

The present work investigates mechanisms of permeability impairment as a result of low-salinity fluid injection into brine-saturated porous media containing dispersible clays. Here, we present a computational fluid dynamics model at the pore-scale to simulate detachment, migration and straining of fine particles in porous media. The model uses an immersed boundary method to simulate the motion of clay fines in a fluid. In addition to the hydrodynamic forces, we model the Derjaguin-Landau-Verwey-Overbeek forces (DLVO) between clay fines and grains. Our simulations show the impact of the injected fluid's salinity and velocity on the concentration of clay fines retained on the grain surface. We see clay particles dislodging from the grain surface in clusters of up to 12 particles. Our simulation results also demonstrate clogging of narrow pore spaces by the detached particles from the grain surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Unraveling Na and F coupling effects in stabilizing Li, Mn-rich layered oxide cathodes via local ordering modification

Regardless of the prevailing capacity and energy density of lithium, manganese-rich layered oxide (LMR-NMC) cathodes, continuous decay of voltage and overall energy density during cycling hinders this material from commercialization in Li-ion batteries. Although significant work focuses on single doping of Na and F, analysis in portraying the benefit of these ions in diminishing the structural distortion during activation cycle is in doubt. In this study, the effects of co-doping Na and F into the LMR-NMC structure in stabilizing the structure and mitigating oxygen loss during the first cycle are closely examined via in situ x-ray measurements. Na and F co-doping shows a 30% lower degree of Li + /Ni 2+ mixing in the Li layer (C2/m structure), 50% reduced Debye-Waller factor of Mn-O bonding, increase reversible TM migration, and faster Li diffusion relative to the pristine material. Due to the utilization of Ni redox chemistry below 4.4 V, less oxygen redox is required for charge compensation at high voltage. This study offers the first instance to quantitatively evaluate the effects of co-doping Na and F in LMR-NMC cathode in order to minimize voltage degradation by altering the local ordering of O3-type structure, which may rationalize strategies to overcome the issues of the material.

25 ENERGY STORAGE↗
DOE OSTI2020

Three-dimensional seismic characterization and imaging of the Soda Lake geothermal field

Accurate characterization of subsurface geophysical properties and detection of the fault system are essential for geothermal energy exploration and production. The Soda Lake geothermal field is in western Nevada with a complex fault system. Previous seismic characterization only produced a low-resolution, smooth velocity model along with a simple, conceptual fault model. Using optimized correlation-based full-waveform inversion, wavefield-separation-based reverse-time migration, and automatic fault detection techniques, we present 3D seismic characterization for the Soda Lake geothermal field using 3D surface seismic data acquired with Vibroseis sources. Here, we obtain 3D high-resolution velocity, density, and acoustic impedance models, 3D seismic images with different grid spacings, and a high-resolution fault system. Consistency check between the constructed faults and currently active injection and production geothermal wells verifies that our seismic inversion and imaging results and detected faults are reliable. These results can provide valuable information for optimizing well placement and geothermal energy production at the Soda Lake geothermal field.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Soft interface instability and gas flow channeling in low-permeability deformable media

Understanding gas percolation through a clay layer or a shale formation is of great importance for the development of a geologic repository for nuclear waste disposal, a subsurface system for gas storage, and an engineering approach for hydrocarbon extraction from unconventional reservoirs. Gas injection experiments have revealed complex dynamic behaviours of gas percolation through water saturated compacted bentonite, characterized by a high breakthrough pressure, rapid breakthrough, a pressure/stress decay after the breakthrough, a relatively high migration rate, high-frequency periodic/nonperiodic variations in flow rate, stepwise rate reductions during relaxation, and low gas saturation over the whole process, all indicating channelling nature of the processes. Using linear stability analyses, we show that this channelling can autonomously emerge from the instability of the deformable interface between the injected gas and the compacted bentonite matrix driven by local stress concentration, pore dilation, and hydrologic gradient. Channel patterns formed would possess a fractal geometry. We further show that, once a percolating channel is established, the gas injected would percolate through the channel in a chain of gas bubbles, also due to the interface instability, resulting in periodic/chaotic variations in gas flow rate. Our work provides a unified explanation for key features observed for gas percolation in low-permeability deformable media. The work also suggests a possibility of designing an engineered barrier system for a nuclear waste repository that can have controllable gas release while limit water transport.

Bentonite↗
DOE OSTI2022

Fetch-trap Pairs: Exploring definition of carbon storage prospects to increase capacity and flexibility in areas with competing uses

As CCS grows beyond isolated first-mover projects, the question of how to identify potential storage sites (prospects) is key to siting projects amidst the constraints of neighboring storage projects, hydrocarbon fields and other considerations. To date, prospects have been defined either by the extent of a buoyant trap or by the predicted maximum extent of the CO 2 or pressure plume. Both approaches have worked, but they may struggle in places like the Gulf of Mexico where complex geologic structure can invalidate simple assumptions of radial plume spread and buoyant traps are commonly unattractive due to numerous legacy well penetrations. Here, we propose identifying prospective storage sites by fetch area (drainage cell) rather than by buoyant closure alone. Doing so offers 1) greater freedom in siting injectors to avoid surface and subsurface constraints, including legacy wells that tend to cluster on structural high; and 2) a coherent flow regime in which buoyancy drives all injected CO 2 toward a common high. This strategy gives space to dissipate injection pressure and minimize the number of legacy wells needing review. It may also offer 1) better injectivity by bringing synclines and associated channel axes into play; and 2) potentially improved capacity by tapping a larger rock volume and taking advantage of migration losses.

58 GEOSCIENCES↗
DOE OSTI2022

Defect redistribution along grain boundaries in SrTiO 3 by externally applied electric fields

During thermal annealing at 1425 °C nominal electric field strengths of 50 V/mm and 150 V/mm were applied along the grain boundary planes of a near 45° (100) twist grain boundary in SrTiO 3 . Electron microscopy characterization revealed interface expansions near the positive electrode around 0.8 nm for either field strength. While the interface width decreased to roughly 0.4 nm after annealing at 50 V/mm, the higher field strength caused decomposition of the boundary structure close to the negative electrode. Electron energy-loss and X-ray photoelectron spectroscopies demonstrated an increased degree of oxygen sublattice distortion at the negative electrode side, and enhanced concentrations of Ti 3+ and Ti 2+ compared to bulk for both single crystals and bicrystals annealed with an external electric field, respectively. Oxygen migration due to the applied electric field causes the observed alteration of grain boundary structures. At sufficiently high field strength the agglomeration of anion vacancies may lead to the decomposition of the grain boundary.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

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

Determination of the hydrogen heat of transport in Zircaloy-4

During operation in a nuclear reactor, Zr-based nuclear fuel cladding is subject to waterside corrosion which can lead to hydrogen ingress. Here, the hydrogen that enters the material will migrate to colder spots and precipitate as zirconium hydrides if the hydrogen content exceeds the hydrogen terminal solid solubility in the material. Since a temperature gradient is established in the radial direction of the cladding during operation, the hydrides can preferentially precipitate at the colder outer surface of the cladding. Other gradients can also occur in the longitudinal and azimuthal directions of the cladding tube. As a consequence, hydrogen redistributes itself in response to the concentration and temperature gradients present in the sample. The response of the hydrogen in solid solution to temperature gradients is governed by the heat of transport Q* as a function of temperature, so it can be used in the BISON code. A set of experiments was set up to determine the heat of transport (Q*), in which a uniformly hydrided Zircaloy-4 sample is annealed under a fixed temperature gradient at a range of temperatures, and the resulting hydrogen distribution is analyzed to determine Q*. The results are discussed in terms of existing literature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

The nature of dynamic local order in CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3

Hybrid organic-inorganic lead-halide perovskites (LHPs) are a class of semiconductors with remarkable properties relevant to optoelectronic applications. The structure-property-function relationship in LHPs, however, is poorly understood, leading to incomplete descriptions of optoelectronic properties and a persistent problem of device degradation due to ion migration. Here, we reveal the true structure to contain an assembly of dynamic, two-dimensional short-range structural correlations in the lead-halide octahedral sublattice, with additional correlations between organic molecules. Here, we propose that these correlations are the origin of large-amplitude halide displacements, which govern charge carrier mobility and the sharpness of the absorption edge. Correlations between organic molecules may introduce regions of transient ferroelectricity or antiferroelectricity, which increase charge carrier lifetime. Finally, the correlations introduce an ion diffusion barrier that is static on the timescale of diffusive jumps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗