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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Unrecoverable lattice rotation governs structural degradation of single-crystalline cathodes

Transitioning from polycrystalline to single-crystalline nickel-rich cathodes has garnered considerable attention in both academia and industry, driven by advantages of high tap density and enhanced mechanical properties. However, cathodes with high nickel content (>70%) suffer from substantial capacity degradation, which poses a challenge to their commercial viability. Here, leveraging multiscale spatial resolution diffraction and imaging techniques, we observe that lattice rotations occur universally in single-crystalline cathodes and play a pivotal role in the structure degradation. These lattice rotations prove unrecoverable and govern the accumulation of adverse lattice distortions over repeated cycles, contributing to structural and mechanical degradation and fast capacity fade. These findings bridge the previous knowledge gap that exists in the mechanistic link between fast performance failure and atomic-scale structure degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Oxygen Evolution on Iron Oxide Nanoparticles: The Impact of Crystallinity and Size on the Overpotential

The oxygen evolution reaction (OER) is a critical reaction in electrolysis and photoelectrolysis of water to generate and store clean energy. Therefore, the development of low-cost and efficient electrocatalysts for the OER is of great scientific and technological importance. Although promising iron oxide-based electrocatalysts have been recently developed for the OER, an in-depth experimental and theoretical analysis of the OER mechanism on iron oxide-based electrocatalysts is still needed to provide guidelines to optimize the performance of iron oxide-based electrocatalysts further. To address this need, we synthesized a series of monodisperse iron oxide nanoparticles to analyze their intrinsic OER activities. Using nanoparticles of the same size but different crystallinity, we show that amorphous iron oxide nanoparticles have better OER activity than crystalline ones. The size effect studies further revealed that the edge/defect sites are the active sites for the OER. Density functional theory calculations demonstrated that the edge/defect sites provide bridge sites to adsorb OER intermediates, resulting in low OER overpotential. These calculations confirm that the high OER activity of amorphous nanoparticles results from a high concentration of defect sites on their surface. These results provide novel strategies to increase the performance of iron oxide-based and likely other oxide-based OER electrocatalysts.

Electrochemistry↗
DOE OSTI2020

Ablating nanoscale pores in crystalline quartz using laser-induced micro-plasmas in tri-layer structures

We demonstrate a novel approach for achieving rapid, consistent, and controllable micro-pore fabrication in single-crystalline quartz. These micro-pores are essential for applications in biology, i.e., studying ion channels in general and mechano-sensitive channels (MSC) in particular. The fabrication process consists of direct material ablation using pulsed UV light from a 193 nm excimer laser. These pulses ablate single-crystalline quartz chips by burning a laser-induced plasma in a tri-layer structure. Controllable plasma confinement and thus pore size is achieved by sandwiching a thin layer of a selected organic solution between the quartz chip and different substrates. This solution causes the confined micro-plasma to generate special ablation conditions, to create uniformly sized and shaped nanopores.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Stress and Fracture of Crystalline Silicon Cells in Solar Photovoltaic Modules – A Synchrotron X-ray Microdiffraction based Investigation

Fracture of crystalline silicon (c-Si) solar cells in photovoltaic modules is a big concern to the photovoltaics (PV) industry. Cell cracks cause performance degradation and warranty issues to the manufacturers. The roots of cell fractures lie in the manufacturing and integration process of the cells and modules as they go through a series of elevated temperature and pressure processes, involving bonding of dissimilar materials, causing residual stresses. Evaluation of the exact physical mechanisms leading to these thermomechanical stresses is highly essential to quantify them and optimize the PV modules to address them. Here we present a novel synchrotron X-ray microdiffraction based techniques to characterize the stress and fracture in the crystalline silicon PV modules. We show the detailed stress state after soldering and lamination process, using the synchrotron X-ray microdiffraction experiments. We also calculate the maximum tolerable microcrack size in the c-Si cells to sustain the residual stress after lamination. We further demonstrate the effect of these residual stresses on the cell fractures using the widely accepted fracture (4-point bending) tests. These test results show that the soldering and lamination induced localized residual stresses indeed reduce the load-carrying capacity of the c-Si cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Scaling up of High-Performance Single Crystalline Ni-rich Cathode Materials (CRADA 509)

This is a collaborative effort between Battelle Memorial Institute as manager and operator of Pacific Northwest National Laboratory (PNNL) and Albemarle Corporation (“Participant”) to develop and scale up an innovative and low-cost synthesis approach for preparing high-performance single crystalline Ni-rich cathode materials, i.e., LiNi0.8Mn0.1Co0.1O2 (NMC811) and LiNi0.9Mn0.05Co0.05O2 (NMC90) for next-generation LIBs. At the end of this project, the team will (1) develop a cost-effective synthesis approach for preparing single crystalline MNC811 (>200 mAh/g) and NMC90 (>210 mAh/g) by using advanced lithium salts, (2) address the performance issues of single crystals prepared from large-scale synthesis, and (3) demonstrate the processing/scaling up capabilities of up to 1 kg/batch of high-performance NMC811 and NMC90 single crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Gas Generation Testing of Crystalline Silicotitanate Ion Exchange Media

The Direct Feed Low-Activity Waste (DFLAW) process has been proposed to support early production of immobilized low-activity waste (LAW) at the Hanford site. As planned, Hanford tank waste would be sent to the Tank Side Cesium Removal (TSCR) system for solids removal (by filtration) and cesium removal (by ion exchange) during the initial phase of the DFLAW process. The resultant treated waste would be delivered to the LAW Vitrification Facility at the Hanford Tank Waste Treatment and Immobilization Plant (WTP) for immobilization. The ongoing technology maturation of TSCR system components is being conducted by Washington River Protection Solutions, LLC (WRPS). The ion exchange process in the TSCR system will use columns of crystalline silicotitanate (CST) to remove cesium from the LAW. This report describes gas generation testing of the crystalline silicotitanate ion exchange media that was conducted to strengthen the technical basis of the media for use in the TSCR system. Specifically, the described study will inform the safety basis of both the operation of the TSCR system and the interim storage condition of the TSCR ion exchange columns after loading. Previous data on gas generation of CST are limited to a handful of studies using CST or similar media under unrepresentative conditions and durations. The safety basis underlying operation and storage of the CST columns needs to consider the rate and extent of radiolytic flammable gas generation. No existing studies provide a comprehensive set of gas generation data for column operating and storage conditions representative of those expected for TSCR. To address the data gap, this study was conducted under the following conditions (each in duplicate): (1) CST in water at 25°C tested to 300 Mrad total dose, (2) wet CST (soaked in water, then free-drained) at 25°C tested to both 300 Mrad and 900 Mrad total dose, (3) dry CST (air-dried, free-flowing material equilibrated to laboratory conditions) at 25°C tested to both 300 Mrad and 900 Mrad total dose, (4) CST in 5.6M Na simulant at 25°C tested to 300 Mrad total dose, and (5) CST in 5.6M Na simulant with 1% (w/w) total organic carbon as Na 3 -HEDTA at 25°C and 70°C tested to 300 Mrad total dose. For each of the listed conditions, the generation of the following gas species was measured: hydrogen, oxygen, nitrous oxide, and methane. The test data was used to determine the amount of gas generated (total and on a per-component basis), gas generation rates normalized to the CST bed volume tested, and G-values for each gas species. The reported results illustrate that the CST-in-water condition bounds the gas generation rate (at 25°C) of all other conditions, but there is some variability in the hydrogen G-value, depending on the lot of CST tested and the amount of residual moisture present at the start of the test.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Gas Generation Testing of Crystalline Silicotitanate Ion Exchange Media

The Direct Feed Low-Activity Waste (DFLAW) process has been proposed to support early production of immobilized low-activity waste (LAW) at the Hanford site. As planned, Hanford tank waste would be sent to the Tank Side Cesium Removal (TSCR) system for solids removal (by filtration) and cesium removal (by ion exchange) during the initial phase of the DFLAW process. The resultant treated waste would be delivered to the LAW Vitrification Facility at the Hanford Tank Waste Treatment and Immobilization Plant (WTP) for immobilization. The ongoing technology maturation of TSCR system components is being conducted by Washington River Protection Solutions, LLC (WRPS). The ion exchange process in the TSCR system will use columns of crystalline silicotitanate (CST) to remove cesium from the LAW. This report describes gas generation testing of the crystalline silicotitanate ion exchange media that was conducted to strengthen the technical basis of the media for use in the TSCR system. Specifically, the described study will inform the safety basis of both the operation of the TSCR system and the interim storage condition of the TSCR ion exchange columns after loading. Previous data on gas generation of CST are limited to a handful of studies using CST or similar media under unrepresentative conditions and durations. The safety basis underlying operation and storage of the CST columns needs to consider the rate and extent of radiolytic flammable gas generation. No existing studies provide a comprehensive set of gas generation data for column operating and storage conditions representative of those expected for TSCR. To address the data gap, this study was conducted under the following conditions (each in duplicate): (1) CST in water at 25°C tested to 300 Mrad total dose, (2) wet CST (soaked in water, then free-drained) at 25°C tested to both 300 Mrad and 900 Mrad total dose, (3) dry CST (air-dried, free-flowing material equilibrated to laboratory conditions) at 25°C tested to both 300 Mrad and 900 Mrad total dose, (4) CST in 5.6M Na simulant at 25°C tested to 300 Mrad total dose, and (5) CST in 5.6M Na simulant with 1%(w/w) total organic carbon as Na3-HEDTA at 25°C and 70°C tested to 300 Mrad total dose. For each of the listed conditions, the generation of the following gas species was measured: hydrogen, oxygen, nitrous oxide, and methane. The test data was used to determine the amount of gas generated (total and on a per component basis), gas generation rates normalized to the CST bed volume tested, and G-values for each gas species. The reported results illustrate that the CST in water condition bounds the gas generation rate (at 25°C) of all other conditions, but there is some variability in the hydrogen G-value, depending on the lot of CST tested and the amount of residual moisture present at the start of the test.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Synthesizing Highly Crystalline Graphite Powder from Bulk Polyethylene Waste for Lithium-Ion Battery Anodes

Upcycling plastic waste into graphite can potentially be used, in conjunction with other methods, to manage existing waste materials and diversify graphite supply chains. However, synthesizing large quantities of crystalline graphite powder from plastic waste, particularly polyethylene (PE), remains a challenge because PE decomposes into light gases during thermal processing, and simple methods do not exist at any appreciable size scale to address this challenge. In this work, a method is developed for air processing bulk forms of PE waste to create a stable carbon char that does not readily decompose during high-temperature processing. This method employs solid additives in the form of salts, which are combined with the PE melt during air processing to increase the effective surface area of the melt and improve the oxygen-driven chemistry that stabilizes the PE for high-temperature processing. After removing the solid salt additives from the PE-derived char, it is converted into a highly crystalline bulk graphite powder using a Fe-based low-temperature (<1500 °C) catalytic process. The PE-derived graphite powder showed excellent electrochemical performance as an anode material for lithium-ion batteries (LIBs) with a capacity of up to 302 mAh/g at 0.5 discharge/charge cycles per hour (0.5 C) and capacity retention of 100% after 415 cycles.

Huynh, Ngoc Tien↗
DOE OSTI2024

Synthesizing Highly Crystalline Graphite Powder for Lithium-Ion Battery Anodes from Bulk Polyethylene Waste

Upcycling plastic waste into graphite can potentially be used to manage existing waste materials and diversify graphite supply chains. However, synthesizing large quantities of crystalline graphite powder from plastic waste, particularly polyethylene (PE), remains a challenge because PE decomposes into light gases during thermal processing, and simple methods do not exist at any appreciable size scale to address this challenge. In this work, a method is developed for air processing bulk forms of PE waste to create a stable carbon char, then be converted into a highly crystalline bulk graphite powder using a Fe-based catalytic process. The PE-derived graphite demonstrates excellent electrochemical performance as an anode material for lithium-ion batteries.

Gao, Yuan↗
DOE OSTI2024

Synthesizing Highly Crystalline Graphite Powder from Bulk Polyethylene Waste for Lithium-Ion Battery Anodes

Upcycling plastic waste into graphite can potentially be used, in conjunction with other methods, to manage existing waste materials and diversify graphite supply chains. However, synthesizing large quantities of crystalline graphite powder from plastic waste, particularly polyethylene (PE), remains a challenge because PE decomposes into light gases during thermal processing, and simple methods do not exist at any appreciable size scale to address this challenge. In this work, a method is developed for air processing bulk forms of PE waste to create a stable carbon char that does not readily decompose during high-temperature processing. This method employs solid additives in the form of salts, which are combined with the PE melt during air processing to increase the effective surface area of the melt and improve the oxygen-driven chemistry that stabilizes the PE for high-temperature processing. After removing the solid salt additives from the PE-derived char, it is converted into a highly crystalline bulk graphite powder using a Fe-based low-temperature (<1500 °C) catalytic process. The PE-derived graphite powder showed excellent electrochemical performance as an anode material for lithium-ion batteries (LIBs) with a capacity of up to 302 mAh/g at 0.5 discharge/charge cycles per hour (0.5 C) and capacity retention of 100% after 415 cycles. This method illustrates there are opportunities for upcycling large quantities of PE waste to produce graphite powders.

Huynh, Ngoc Tien [NETL Site Support Contractor, Na↗
DOE OSTI2022

Crystalline Orientation–Dependent Spin Hall Effect in Epitaxial Platinum

We report on the spin Hall effect in epitaxial Pt films with well-defined crystalline (200), (220), and (111) orientations and smooth surfaces. The magnitude of the spin Hall effect has been determined by spin–torque ferromagnetic resonance measurements on epitaxial Pt/Py heterostructures. We observed a 54% enhancement of the charge-to-spin conversion efficiency of the epitaxial Pt when currents are applied along the in-plane <002> direction. Temperature-dependent harmonic measurements on epitaxial Pt/Co/Ni heterostructures compared to a polycrystalline Pt/Co/Ni suggest the extrinsic mechanism underlying spin Hall effect in epitaxial Pt. Our work contributes to the development of energy-efficient spintronic devices by engineering the crystalline anisotropy of non-magnetic metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory

Defects in crystalline solids play a crucial role in determining properties of materials at the nano, meso- and macroscales, such as the coalescence of vacancies at the nanoscale to form voids and prismatic dislocation loops or diffusion and segregation of solutes to nucleate precipitates, phase transitions in magnetic materials via disorder and doping. First principles Density Functional Theory (DFT) simulations can provide a detailed understanding of these phenomena. However, the number of atoms needed to correctly simulate these systems is often beyond the reach of many widely used DFT codes. The aim of this article is to discuss recent advances in first principles modeling of crystal defects using the spectral quadrature method. The spectral quadrature method is linear scaling with respect to the number of atoms, permits spatial coarse-graining, and is capable of simulating non-periodic systems embedded in a bulk environment, which allows the application of appropriate boundary conditions for simulations of crystalline defects. In this article, we discuss the state-of-the-art in ab-initio modeling of large metallic systems of the order of several thousand atoms that are suitable for utilizing exascale computing resourses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preparation of Highly Crystalline Silk Nanofibrils and Their Use in the Improvement of the Mechanical Properties of Silk Films

Due to their commendable biocompatibility, regenerated silk fibroin (RSF) films have attracted considerable research interest. However, the poor mechanical properties of RSF films have limited their use in various biomedical applications. In this study, a novel, highly crystalline silk fibril was successfully extracted from silk by combining degumming with ultrasonication. Ultrasonication accelerated the development of silk nanofibrils measuring 130–200 nm on the surface of the over-degummed silk fibers, which was confirmed via scanning electron microscopy. Additionally, the crystallinity index of silk fibril was found to be significantly higher (~68%) than that of conventionally degummed silk (~54%), as confirmed by the Fourier-transform infrared (FTIR) spectroscopy results. Furthermore, the breaking strength and elongation of the RSF film were increased 1.6 fold and 3.4 fold, respectively, following the addition of 15% silk nanofibrils. Thus, the mechanical properties of the RSF film were remarkably improved by the addition of the silk nanofibrils, implying that it can be used as an excellent reinforcing material for RSF films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystalline Structure-Dependent Mechanical and Thermoelectric Performance in Ag 2 Se 1–x S x System

Self-powered wearable electronics require thermoelectric materials simultaneously with a high dimensionless figure of merit (zT) and good flexibility to convert the heat discharged by the human body into electricity. Ag 2 (S,Se)-based semiconducting materials can well satisfy these requirements, and thus, they are attracting great attention in thermoelectric society recently. Ag 2 (S,Se) crystalizes in an orthorhombic structure or monoclinic structure, depending on the detailed S/Se atomic ratio, but the relationship between its crystalline structure and mechanical/thermoelectric performance is still unclear to date. In this study, a series of Ag 2 Se 1–x S x (x = 0, 0.1, 0.2, 0.3, 0.4, and 0.45) samples were prepared and their mechanical and thermoelectric performance dependence on the crystalline structure was systematically investigated. x = 0.3 in the Ag 2 Se 1–x S x system was found to be the transition boundary between orthorhombic and monoclinic structures. Mechanical property measurement shows that the orthorhombic Ag 2 Se 1–x S x samples are brittle while the monoclinic Ag 2 Se 1–x S x samples are ductile and flexible. In addition, the orthorhombic Ag 2 Se 1–x S x samples show better electrical transport performance and higher zT than the monoclinic samples under a comparable carrier concentration, most likely due to their weaker electron-phonon interactions. This study sheds light on the further development of flexible inorganic TE materials.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Extreme synthesis of crystalline aerogel materials from amorphous aerogel precursors

A method includes positioning a porous structure in a pressure cell; injecting an inert pressure medium within the pressure cell; and pressurizing the pressure cell to a pressure that thermodynamically favors a crystalline phase of the porous structure over an amorphous phase of the porous structure to transition the amorphous phase of the porous structure into the crystalline phase of the porous structure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Crystalline Aluminosilicates for Radionuclide Remediation

Crystalline aluminosilicates have a wide range of applications such as media for the capture and/or immobilization of radionuclides. Several different types of metal-exchanged zeolites have been successfully demonstrated as effective sorbents for gaseous, aqueous, or solid-state capture and immobilization of radionuclides including iodine [e.g., I2(g), CH3I(g)], xenon, krypton, radium (e.g., 226Ra and 228Ra), selenium (e.g., 79Se6+), technetium (e.g., 99TcO4-), strontium (e.g., 90Sr2+), cesium (e.g., 135Cs+, 137Cs+), mixed alkali halide streams (i.e., iodide and chloride salts), and actinides (e.g., U6+, Th4+). These zeolites include sodalite (SOD), mordenite (MOR or Z-type), faujasite (FAU), Linde type-A (LTA), cancrinite (CAN), gismondine (GIS), and heulandite (or clinoptilolite) (HEU). The structural building blocks of these seven materials vary from cages (e.g., a-cages, ß-cages, e-cages) to channels linking various cage types and these are mostly comprised of aluminosilicates. This chapter will delve into the crystallographic differences between these framework materials and provide a brief overview of literature data where these seven crystalline aluminosilicates have been utilized for the capture and/or immobilization of radionuclides. Metal-exchanged zeolites (e.g., MOR, FAU, LTA) have often been the source of study for gaseous capture of iodine where the more promising compositions include Ag-exchanged sorbents; these types of materials can be made in a variety of robust forms including berl saddles and extrudates. Sodalite can be used as an immobilization strategy for halide waste streams (e.g., Cl, I), including those from electrochemical reprocessing of used nuclear fuel, as well as TcO4–. Cancrinite has been demonstrated to enhance sorption capacity of sediments for several problematic ionic radionuclides including Cs+, SeO42–, and TcO4–. Actinides such as U6+ and Th4+ have been successfully captured from solutions using MOR, FAU, LTA, and HEU-type aluminosilicates. Finally, mixtures of aluminosilicates have been included in a set of zeolite materials that show promise as sorbents for 226Ra and 228Ra removal from mine waters.

zeolites, aluminosilicates, radionuclide remediati↗