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At least 199 records · Page 11

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DOE OSTI2024

Elucidating the complex interplay between thermodynamics, kinetics, and electrochemistry in battery electrodes through phase-field modeling

Abstract This article highlights applications of phase-field modeling to electrochemical systems, with a focus on battery electrodes. We first provide an overview on the physical processes involved in electrochemical systems and applications of the phase-field approach to understand the thermodynamic and kinetic mechanisms underlying these processes. We employ two examples to highlight how realistic thermodynamics and kinetics can naturally be incorporated into phase-field modeling of electrochemical processes. One is a composite battery cathode with an intercalation compound (Li x FePO 4 ) as the electrochemically active material, and the other is a displacement reaction compound (Li–Cu–TiS 2 ). With the input parameters mostly from atomistic calculations and experimental measurements, phase-field simulations allowed us to untangle the interactions among transport, reaction, electricity, chemistry, and thermodynamics that lead to highly complex evolution of the materials within battery electrodes. The implications of these observations for battery performance and degradation are discussed. Graphical abstract

Andrews, W. Beck (ORCID:0000000287824621)↗

DOE OSTI2026

Enhanced quantum efficiency from optical interference in alkali antimonide photocathodes: Modeling and experimental results

We present measurements of enhanced quantum efficiency (QE) in thin film alkali antimonide photocathodes from optical interference in the cathode-substrate multilayer. Modulations in the spectral response are observed over a range of visible wavelengths and are shown to increase the QE by more than a factor of two at specific wavelengths. We present a model describing the QE modulations based on the three step photoemission process incorporating cases of both constant density of states and density functional theory-derived density of states and show that the calculated results are in good agreement with the measurements. Model predictions demonstrate that QE can be enhanced by more than a factor of 5 by optimization of cathode and substrate layer thicknesses. Additionally, these calculations reveal that optical interference can yield higher quantum efficiencies in thin films compared to thick, optically dense films. We model the QE vs excitation wavelength of multiple alkali antimonide compounds at different thicknesses. We then discuss the advantages of this interference effect for electron accelerators.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1990

Hollow cathode operation at high discharge currents

It was shown that ion thruster hollow cathode operation at high discharge current levels can induce reduced thruster lifetimes by causing cathode insert overheating and/or erosion of surfaces located downstream of the cathode. The erosion problem has been particularly baffling because the mechanism by which it occurs has not been understood. The experimental investigation described reveals the energies of the ions produced close to the cathode orifice can be several times the anode-to-cathode potential difference generally considered available to accelerate them. These energies (of order 50 eV) are sufficient to cause the observed erosion rates. The effects of discharge current (to 60 A), magnetic field configuration and the cathode flowrate, orifice diameter and insert design on the energies and current densities of these jet ions are examined. A model describing the mechanism by which the high energy ions could be produced when the anode-cathode potential difference is insufficient is proposed. The effects of discharge current on cathode temperature and internal pressure are also examined experimentally and described phenomenologically.

Friedly, Verlin Joe↗

NASA NTRS1976

Physical processes in hollow cathodes

Detailed measurements of magnetic field and floating potential inside large hollow cathodes in a quasi-steady MPD arc facility reveal a cavity plasma that is concentrated near the orifice for most operating conditions. However, for certain combinations of current and mass flow, the peak surface current density penetrates into the cavity up to one diameter upstream of the orifice. These measured distributions are consistent with a conduction model which suggests that maximum current penetration, and the more efficient cathode emission which accompanies it, occurs when the dominant mean free path for electron energy exchange is comparable to the cavity diameter.

Krishnan, M.↗

NASA NTRS2019

Characterization of a Fixed-Volume Release System for Initiating an Arc Discharge in a Heaterless Hollow Cathode

Heaterless hollow cathodes may provide improved reliability, simplicity, and portability when compared with traditional heater-equipped hollow cathodes, traits which are well suited for low-power Hall-effect thrusters that are currently being developed for small satellite propulsion. Despite the advantages, there are concerns that the ignition process in heaterless hollow cathodes may impose an excessive burden on the propellant feed and/or electrical systems of a small satellite. To address this concern, a fixed-volume release flow protocol, which can be used to temporarily increase the propellant mass flow rate, was developed, modeled, and experimentally evaluated. The new protocol allowed for a heaterless hollow cathode to be ignited reliably with a moderate bias voltage and a minimal electrical power requirement. Specifically, a xenon fed heaterless hollow cathode was ignited with a 375 V bias using 17.3 mg of propellant. Repeating the tests with krypton showed that ignition could be achieved in the same heaterless hollow cathode assembly with a 300 V bias using 13.1 mg of propellant. We judge that a fixed-volume release system could be implemented in a satellite feed system while introducing minimal additional complexity.

Heaterless↗

NASA NTRS2019

Characterization of a Fixed-Volume Release System for Initiating an Arc Discharge in a Heaterless Hollow Cathode

Heaterless↗

DOE OSTI2025

Microstructure Scale Lithium-Ion Battery Modeling: Part I. On Through-Plane Heterogeneity, Impact of Mesh Representation, and Differences between Macro- and Microscale Models

Li-ion battery performance and degradation are strongly correlated with the electrode microstructures and can be modeled at different scales, each with their own limitations. Herein, we compare predictions achieved with a macro- and a micro-scale model, that is, respectively, neglecting or considering the microstructural heterogeneity of the composite electrodes, on virtual numerically generated and real microstructures. While both models are in relative agreement at the low charge rates, differences arise for fast charging scenarios and especially for the real, highly heterogenous, microstructures. The microscale model predicts that electrolyte concentration saturation and depletion, respectively, at the back of the cathode and of the anode are exacerbated, and that lithium plating occurs earlier for real microstructures. The present work also indicates that the mesh representation significantly impacts the microscale model predictions, and consequently that microscale models should add surface area as a parameter to consider explicitly surface roughness. This article is the first of a series, with subsequent entries further investigating in-plane heterogeneities, lithium plating, and the impact of microstructure representativity on model predictions.

25 ENERGY STORAGE↗

DOE OSTI2025

From Micro-environments to Macroscopic Effects: How the Alkaline Hydrogen Evolution Reaction Drives Cu Cathodic Corrosion

Cathodic corrosion of copper (Cu) has posed a significant challenge for over a century, impeding various technological progresses such as electrochemical conversion of CO 2 (eCO 2 RR) into fuels and other value-added carbon products. Here, in this study, employing a combined Density Functional Theory (DFT) and kinetic Monte Carlo (kMC) simulation approach, we delve into the atomistic level mechanism driving this phenomenon in Cu. Our hypothesis posits the pivotal role of alkaline hydrogen evolution reaction (HER) in facilitating cathodic corrosion in Cu. We rigorously develop a pH-dependent hydroxide (OH) adsorption mechanism and calculate the equilibrium OH coverage (𝜃 OH ) at varying pH levels, the thermodynamic stability of subsurface oxygen (O sub ), as well as the Cu-vacancy mediated diffusion of subsurface oxygens (O sub ). Through comprehensive analysis, we establish correlation among various microenvironments, including oxygen diffusion in subsurface layers, pH-dependent OH adsorption, and Cu dissolution into the electrolyte as (Cu-OH) complexes. Furthermore, our investigation explores the correlation between surface coordination environment of active sites and cathodic corrosion of Cu. Finally, by integrating DFT-derived thermodynamic data into a kMC model, we successfully predict the formation of experimentally observed corrosion pits on Cu-surfaces. This combined approach not only advances our fundamental understanding of Cu cathodic corrosion but also offers insights crucial for developing effective corrosion mitigation strategies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2004

Hollow Cathode and Keeper-region Plasma Measurements Using Ultra-fast Miniature Scanning Probes

In order to support the development of comprehensive performance and life models for future deep space missions that will utilize ion thrusters, we have undertaken a study of the plasma structure in hollow cathodes using an new pneumatic scanning probe diagnostic. This device is designed to insert a miniature probe directly into the hollow cathode orifice from either the upstream insert region in the interior of the hollow cathode, or from the downstream keeper-plasma region at the exit of the hollow cathode, to provide complete axial profiles of the discharge plasma parameters. Previous attempts to diagnose this region with probes was Limited by the melting of small probes in the intense discharge near the orifice, or caused significant perturbation of the plasma by probes large enough to survive. Our new probe is extremely compact, and when configured as a single Langmuir probe, the ceramic tube insulator is only 0.5mm in diameter and the current collecting conductor has a total area of 0.002 cm2. A series of current-voltage characteristics are obtained by applying a rapid sawtooth voltage waveform to the probe as it is scanned by the pneumatic actuator into and out of the plasma region, The bellow-sealed pneumatic drive scans the probe 4 cm in the cathode insert region and 10 cm in the anode/keeper plasmas region at average speeds of about 1 mm/msec, and the residence time at the end of the insertion stroke in the densest part of the plasma near the orifice is measured to be only 10 msec. Since the voltage sweep time is fast compared to the motion of the probe, axial profiles of the plasma density, temperature and potential with reasonable spatial resolution are obtained. Measurements of the internal cathode pressures and the axial plasma-parameter profiles for a hollow cathode operating at discharge currents of up to 35 A in xenon will be presented.

plasma generation↗

DOE OSTI2024

Understanding the Interactions of Multiple Pits Under Freely Corroding Conditions

The interactions of two propagating pits on a single cathode surface were evaluated across variations in chloride concentration, water layer (WL), pit sizes, separation distance (x 2 ), and cathode size (L Cath ) under freely corroding conditions using Finite Element Methods (FEM). Calculated FEM current was utilized to predict stability based on the Galvele pit stability product. FEM predictions were utilized to train a neural network machine learning model for rapid stability predictions. Pit one is in the center of a circular cathode while pit two moves radially from the center pit. With two pits, the overall current in each pit is decreased with respect to a single pit, however, the total current is increased. Increasing WL and L Cath generally increased overall current in each pit and increased predicted maximum pit sizes. Increasing x 2 decreased current in pit two due to less cathode being available to support dissolution in proximity to pit two. Increasing chloride concentration from 0.6 to 3 M NaCl increased current, while increasing from 3 to 5.3 M NaCl decreased current. An overall increase in predicted pit size with increase in chloride concentration is predicted. A machine learning model was created to predict current and maximum pit size and captured underlying physics and predicted stability across the multidimensional parameter space.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1987

Study of Plasma Motor Generator (PMG) tether system for orbit reboost

Detailed designs were produced for a 2 kW plasma motor generator tether system based largely on existing hardware and hardware designs. Specifically, the hollow cathode design and electronics are derived from ion propulsion equipment. A prototype tether was constructed and will be tested for deployment, strength, resistance to breakage and abrasion and electrical properties. In addition, laboratory development models of the electronics will be used to operate two plasma motor generator hollow cathode assemblies with this tether to verify electrical performance parameters for the complete system. Results show that a low cost demonstration of a plasma motor generator tether system appears to be feasible by the middle of the 1990s.

Source record↗

NASA NTRS1979

Decay of the zincate concentration gradient at an alkaline zinc cathode after charging

The study was carried out by observing the decay of the zincate concentration gradient at a horizontal zinc cathode after charging. This decay was found to approximate first order kinetics as expected from a proposed boundary layer model. The decay half life was shown to be a linear function of the thickness of porous zinc deposit on the cathode indicating a very rapid transport of zincate through porous zinc metal. The rapid transport is attributed to an electrochemical mechanism. The data also indicated a relatively sharp transition between the diffusion and convection transport regions. The diffusion of zincate ion through asbestos submerged in alkaline electrolyte was shown to be comparable with that predicted from the bulk diffusion coefficient of the zincate ion in alkali.

Kautz, H. E.↗

DOE OSTI2024

Microstructure-chemomechanics relations of polycrystalline cathodes in solid-state batteries

Not Available

25 ENERGY STORAGE↗

NASA NTRSDate not supplied

Next Generation Batteries for Electric Aviation and Space

Energy storage plays a critical part in the success of future NASA missions that desire batteries with higher energy density, higher power, and most critically improved safety. These performance requirements stretch beyond that of electric automobile markets and are required for enabling widespread adoption of electric aviation. One approach to improve the safety and energy is the transition to non-volatile solid-state electrolytes (SSE) which promise many advantages over traditional flammable liquid electrolytes and may also be an enabling technology for next generation chemistries such as lithium-sulfur (Li-S). However, significant manufacturing challenges must be overcome before the adoption of such technology. This study will discuss the development of solid electrolytes specifically designed to meet future NASA electric aviation targets with densified thicknesses between 20-30 microns derived using solvent processing techniques. Films were produced 10-15 times thinner than comparable bulk cold pressed powder electrolytes and achieved thicknesses comparable to commercial polyolefin separators (25 micron) used in commercial liquid containing lithium-ion cells. Furthermore, design and development of novel cathode composites through integration of experiment and a particle dynamics model will be discussed. Beyond aeronautics, unique challenges and requirements exist for energy storage for space applications, which can cover extreme temperatures and material scarcity for in-situ derived materials. Additionally, this talk will briefly cover the need and development of lunar and Martian derived electrode materials for in-situ manufacturing of energy storage devices.

Batteries↗

NASA NTRS1990

High current hollow cathode phenomena

Experimental results show that the energies of ions produced near a hollow cathode orifice can be several times the anode-to-cathode potential difference generally considered available to accelerate them. These energies (of order 50 eV) are sufficient to induce substantial sputter erosion rates. Increases in discharge current (to 60 A) cause the energies and current densities of these jet ions to increase substantially. A model describing jet ion generation is proposed. The effects of discharge current on cathode internal pressure are also examined experimentally and described phenomenologically.

Friedly, Verlin J.↗

NASA NTRS2008

Wear Mechanisms in Electron Sources for Ion Propulsion, 1: Neutralizer Hollow Cathode

Upon the completion of two long-duration life tests of a 30-cm ion engine, the orifice channel of the neutralizer hollow cathode was eroded away to as much as twice its original diameter. Whereas the neutralizer cathode orifice opened significantly, no noticeable erosion of the discharge cathode orifice was observed. Noquantitative explanation of these erosion trends has been established since the completion of the two life tests. A two-dimensional model of the partially ionized gas inside these devices has been developed and applied to the neutralizer hollow cathode. The numerical simulations show that the main mechanism responsible for the channel erosion is sputtering by Xe+. These ions are accelerated by the sheath along the channel and bombard the surface with kinetic energy/charge of about 17 V at the beginning of cathode life. The density of the ions inside the neutralizer orifice is computed to be as high as 2.1 x 10(sup 22) m(sup -3). Because of the 3.5-times larger diameter of the discharge cathode orifice, the ion density inside the orifice is more than 40 times lower and the sheath drop 7 V lower compared with the values in the neutralizer. At these conditions, Xe+ can cause no significant sputtering of the surface.

ionized gas↗

NASA NTRS1998

Space Station Cathode Design, Performance, and Operating Specifications

A plasma contactor system was baselined for the International Space Station (ISS) to eliminate/mitigate damaging interactions with the space environment. The system represents a dual-use technology which is a direct outgrowth of the NASA electric propulsion program and, in particular, the technology development efforts on ion thruster systems. The plasma contactor includes a hollow cathode assembly (HCA), a power electronics unit, and a xenon gas feed system. Under a pre-flight development program, these subsystems were taken to the level of maturity appropriate for transfer to U.S. industry for final development. NASA's Lewis Research Center was subsequently requested by ISS to manufacture and deliver the engineering model, qualification model, and flight HCA units. To date, multiple units have been built. One cathode has demonstrated approximately 28,000 hours lifetime, two development unit HCAs have demonstrated over 10,000 hours lifetime, and one development unit HCA has demonstrated more than 32,000 ignitions. All 8 flight HCAs have been manufactured, acceptance tested, and are ready for delivery to the flight contractor. This paper discusses the requirements, mechanical design, performance, operating specifications, and schedule for the plasma contactor flight HCAs.

Patterson, Michael J.↗

NASA NTRS2008

Assessments of Hollow Cathode Wear in the Xenon Ion Propulsion System (XIPs(c)) by Numerical Analyses and Wear Tests

The standard approach presently followed by NASA to qualify electric propulsion for the required mission throughput has been based largely on life tests, which can be costly and time consuming. Revised electric propulsion lifequalification approaches are being formulated that combine analytical and/or computational methods with (shorter-duration) wear tests. As a model case, a wear test is being performed at JPL to assess the lifetime of the discharge hollow cathode in the Xenon Ion Propulsion System (XIPS(c)), a 25-cm ion engine developed by L-3 Communications Electron Technologies, Inc. for commercial applications. Wear and plasma data accumulated throughout this life-assessment program are being used to validate the existing 2-D hollow cathode code OrCa2D. We find that the OrCa2D steady-state solution predicts very well the time-averaged plasma data and the keeper voltage after 5500 hrs of operation in high-power mode. When the wave motion that occurs naturally in these devices is accounted for, based on an estimate of the maximum wave amplitude, the molybdenum-keeper erosion profile observed in the XIPS(c) discharge cathode is also reproduced within a factor of two of the observation. When the same model is applied to predict the erosion of a tantalum keeper we find that erosion is reduced by more than two orders of magnitude compared to the molybdenum keeper due the significantly lower sputtering yield of tantalum. A tantalum keeper would therefore allow keeper lifetimes that greatly exceed the present requirements for deep-space robotic missions considered by NASA. Moreover, such large reduction of the erosion renders the largest uncertainties in the models, which are associated with the wave amplitude estimates and the electron transport model, negligible.

plasma simulations↗