In-situ evidence for impurity-induced formation of eutectic colonies in an interdendritic liquid
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Wang, Yeqing↗
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Effect of Impurities on Radical Formation in Gibbsite Radiolysis
The generation and stabilization of gamma radiation-induced hydrogen atoms in gibbsite (Al(OH)3) nanoplates is directly related to the nature of residual ions from synthetic precursors used, whether nitrates or chlorides. The concentration of hydrogen atoms trapped in the interstitial layers of gibbsite is lower and decays faster in comparison to boehmite (AlOOH), which could affect the waste management of these materials.
Hlushko, Hannah↗
The Effects of Impurities on Protein Crystal Growth and Nucleation: A Preliminary Study
Kubota and Mullin (1995) devised a simple model to account for the effects of impurities on crystal growth of small inorganic and organic molecules in aqueous solutions. Experimentally, the relative step velocity and crystal growth of these molecules asymptotically approach zero or non-zero values with increasing concentrations of impurities. Alternatively, the step velocity and crystal growth can linearly approach zero as the impurity concentration increases. The Kubota-Mullin model assumes that the impurity exhibits Langmuirian adsorption onto the crystal surface. Decreases in step velocities and subsequent growth rates are related to the fractional coverage (theta) of the crystal surface by adsorbed impurities; theta = Kx / (I +Kx), x = mole fraction of impurity in solution. In the presence of impurities, the relative step velocity, V/Vo, and the relative growth rate of a crystal face, G/Go, are proposed to conform to the following equations: V/Vo approx. = G/Go = 1 - (alpha)(theta). The adsorption of impurity is assumed to be rapid and in quasi-equilibrium with the crystal surface sites available. When the value of alpha, an effectiveness factor, is one the growth will asymptotically approach zero with increasing concentrations of impurity. At values less than one, growth approaches a non-zero value asymptotically. When alpha is much greater than one, there will be a linear relationship between impurity concentration and growth rates. Kubota and Mullin expect alpha to decrease with increasing supersaturation and shrinking size of a two dimensional nucleus. It is expected that impurity effects on protein crystal growth will exhibit behavior similar to that of impurities in small molecule growth. A number of proteins were added to purified chicken egg white lysozyme, the effect on crystal nucleation and growth assessed.
Schall, Constance A.↗
Computationally Guided Design of Multiple Impurities Tolerant Electrode (Final Report)
The current project was based on a combined experimental and computational approach, which can help recommend better cathode materials under multiple impurities conditions. The PI will mainly take in charge of experimental and computational thermodynamics of the selected cathode materials for the SOFC applications under multiple impurities. While the co-PI will run the electrochemical tests of the cathodes recommended and eventually the long-term degradation tests. At the end of the project, a multiple tolerant cathode material based on the combined experimental and computational approach will be recommended and the reliability of the commonly used accelerated testing will be evaluated. It will address multiple impurities poisoning effect of SO2, CO2, Cr and H2O on the LSM, LSCF and LNO cathodes by identifying the formation of the detrimental secondary phases by XRD, SEM and TEM techniques. And further recommended cathode material will be subjected to electrochemical testing and the most promising ones will be applied to long-term tests. The hybrid approach the PI proposed will not only be applied to the design of multiple impurities tolerant cathodes but will also be considered in the future oxygen electrode applications in SOECs or reversible SOCs. This hybrid computational and experimental approach includes four sections: 1) Investigation of single impurity poisoning on LSM, LSCF and LNO cathodes in the presence of SO2, CO2, Cr. In this section, LSM, LSCF cathodes from FuelCellMaterials and LNO cathodes from Sol-Gel synthesis will be heat-treated in the above single impurity. And the formation of the secondary phases as well as the corresponding simulations will be cross compared, which shows good agreement between each other. Meanwhile, the accelerated testing approach will be evaluated in these systems compared with the previous published work to understand the reliability of the approach. 2) Investigation of multiple impurities poisoning on LSM, LSCF and LNO cathodes in the presence of Cr+H2O, SO2+Cr and SO2+Cr+H2O conditions. We have also applied these 3 candidate cathodes under these multiple impurities’ conditions and the long-term degradation mechanism of the multiple impurities will be understood with the help of the combined experimental and computational approach. Meanwhile, the synergistic effect of those impurities will be compared with the individual ones in the same cathode system to further reveal the actual operating conditions. 3) Electrochemical testing and polarization of the recommended cathode. We have demonstrated very low polarization resistance in LSCF (core)-LSM (shell) electrodes using MSD process and analyzed impedance spectra using DRT analysis and confirming that the low polarization resistance in LSM infiltrated MSD cells is due to reduction in polarization resistance associated with O2-adsorption process. 4). Long-term degradation testing. We have developed a versatile MSD-based process to deposit various continuous coatings onto porous scaffolds and established baseline for longer term Cr-impurity testing in future projects.
36 MATERIALS SCIENCE↗
Impurity transport in PISCES-RF
Linear plasma devices (LPD) utilizing a helicon plasma source, a high density light ion source, can generate impurities due to progressive erosion of the radio frequency (RF) transmission window caused by rectified sheath voltage. These source-born impurities can entrain and be transported by the plasma toward a target, affecting plasma-material interaction studies. Earlier work on material testing in Prototype-Materials Plasma Exposure eXperiment at ORNL revealed significant source impurity deposition on downstream targets. However, using a similar RF source, no target impurity deposition is observed in Plasma Interaction Surface Component Experimental Station (PISCES)-RF despite evidence of RF window erosion in the source region, thereby motivating the present work. Experimentally, using various magnetic field configurations upstream of the PISCES-RF plasma source and seeding titanium (Ti) impurities at various axial locations, impurity transport and deposition along the machine axis were investigated. It was found that Ti deposition was localized to the side of the plasma source where the Ti impurity was seeded. In contrast, aluminum (Al) deposition, originating from the sputtering of the helicon window, occurred predominantly upstream of the plasma source, suggesting an asymmetry in the axial transport of eroded RF window material. These observations suggest a stagnation of the parallel plasma flow immediately downstream of the plasma source, with impurity ions remaining unmagnetized near the source upstream. Al deposition in magnetic field-free regions in PISCES-RF indicates that sputtered Al impurities likely remained neutral due to their large ionization mean-free path under PISCES-RF conditions. Plasma modeling and simulation supported this, indicating that Al-neutrals transport toward the helicon source upstream for low electron density cases. It was found that the Larmor radius of the Al ions was greater than the plasma radius towards the source upstream and remained weakly magnetized in PISCES-RF, meaning that plasma source-born impurities are not efficiently entrained in the plasma flow. These findings provide critical insights into impurity transport in helicon plasma-based LPDs.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Topological nonmagnetic impurity states in topological Kondo insulators
We examine here the presence of nonmagnetic impurities in a hybridization gap model of a Kondo insulator which has band inversion. The model has been used to predict that SmB 6 is a topological insulator. We show that there are two types of nonmagnetic impurity states in a Kondo insulator. The type of states can be categorized as deep impurity states, similar to the impurity states in an ordinary metal, and impurity states which have energies within the hybridization gap. Unlike the deep impurity states which only form if the impurity potential exceeds a critical value of the order of the conduction bandwidth, the in-gap impurity states form for exceptionally small values of the impurity potential comparable to the hybridization gap. This finding may explain why Kondo insulators are found to be exceptionally sensitive to impurities. We demonstrate that these in-gap states are caused by band inversion and have properties similar to those expected for impurities in a topological insulator.
36 MATERIALS SCIENCE↗
Impact of impurities on peeling–ballooning modes and turbulence in tokamak plasmas
This study investigates the impact of various impurity species on peeling–ballooning (PB) modes and microturbulence in tokamak plasmas through the extension of traditional two-fluid and gyro-landau-fluid (GLF) models. By incorporating finite Larmor radius (FLR) effects, the analysis provides a comprehensive understanding of impurity-driven impact and its interaction with plasma turbulence. Depending on charge state and local plasma conditions, heavy impurities may exhibit gyro-radii larger than those of main ions, which are captured in the extended GLF model presented. Following the presentation of modified two-fluid equations incorporating impurity effects, we systematically analyze the distinctions between impurity and main ion dynamics and their resultant feedback mechanisms on plasma behavior. Derivation of the linear dispersion relation enables quantification of impurity-mediated modifications to: plasma vorticity, diamagnetic drift and gyroviscous effects, electron Hall physics, and FLR effects. BOUT++ – based linear simulations corroborate this formalism, demonstrating systematic stabilization of PB modes upon impurity seeding. And then operational implications for practical impurity control strategies in tokamak devices are proposed. The results underscore the necessity of impurity management to maintain stability and optimize plasma confinement, with specific focus on how FLR effects contribute to transport dynamics. This work paves the way for enhanced modeling and simulation efforts, supporting the development of strategies to control impurity-induced turbulence and improve overall reactor performance.
BOUT++ simulation↗
Impurity leakage and radiative cooling in the first nitrogen and neon seeding study in the closed DIII-D SAS configuration
A comparative study of nitrogen versus neon has been carried out to analyze the impact of the two radiative species on power dissipation, SOL impurity distribution, divertor and pedestal characteristics. The experimental results show that N remains compressed in the divertor, thereby providing high radiative losses without affecting the pedestal profiles and displacing carbon as dominant radiator. Neon, instead, radiates more upstream than N thus reducing the power flux through the separatrix leading to a reduced ELM frequency and compression in the divertor. A significant amount of neon is measured in the plasma core leading to a steeper density gradient. The different behavior between the two impurities is confirmed by SOLPS-ITER modeling which for the first time at DIII-D includes multiple impurity species and a treatment of full drifts, currents and neutral–neutral collisions. The impurity transport in the SOL is studied in terms of the parallel momentum balance showing that N is mostly retained in the divertor whereas Ne leaks out consistent with its higher ionization potential and longer mean free path. This is also in agreement with the enrichment factor calculations which indicate lower divertor enrichment for neon. The strong ionization source characterizing the SAS divertor causes a reversal of the main ions and impurity flows. The flow reversal together with plasma drifts and the effect of the thermal force contribute significantly in the shift of the impurity stagnation point affecting impurity leakage. This work provides a demonstration of the impurity leakage mechanism in a closed divertor structure and the consequent impact on pedestal. Since carbon is an intrinsic radiator at DIII-D, in this paper we have also demonstrated the different role of carbon in the N vs Ne seeded cases both in the experiments and in the numerical modeling. Here, carbon contributes more when neon seeding is injected compared to when nitrogen is used. Finally, the results highlight the importance of accompanying experimental studies with numerical modeling of plasma flows, drifts and ionization profile to determine the details of the SOL impurity transport as the latter may vary with changes in divertor regime and geometry. In the cases presented here, plasma drifts and flow reversal caused by high level of closure in the slot upper divertor at DIII-D play an important role in the underlined mechanism.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning
The pressing need for novel materials that can serve rising demands in solar cell and optoelectronic technologies makes the nexus of halide perovskites, high-throughput computations, and machine learning, very promising. Ever increasing amounts of data on the structure, fundamental properties, and device performance of halide perovskites provide opportunities for learning chemical rules and design principles that make these materials attractive, and applying them across wide chemical spaces. In this work, we show that impurity properties of halide perovskites computed using density functional theory (DFT) can be combined with machine learning (ML) to deliver predictive models and quick identification of optoelectronically active impurity atoms. Our computation lead to the largest reported dataset of the formation energies and charge transition levels of Pb-site impurities in methylammonium lead halide (MAPbX 3 ) perovskites. Descriptors are defined to uniquely represent any impurity atom in any MAPbX 3 compound and mapped to the computed impurity properties using regression techniques such as Gaussian process regression, neural networks, and random forests. We use the best optimized predictive models to make predictions for hundreds of impurities across 9 MAPbX 3 compounds and create lists of dominating impurities, that is, impurities that can shift the equilibrium Fermi level in the perovskite as determined by native point defects. Finally, this accelerated screening powered by computations and machine learning can guide the identification of problematic impurities that may cause undesired recombination of charge carriers, as well as impurities that can be deliberately introduced to tune the perovskite conductivity and resulting photovoltaic absorption.
36 MATERIALS SCIENCE↗
Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
The ability to predict the likelihood of impurity incorporation and their electronic energy levels in semiconductors is crucial for controlling its conductivity, and thus the semiconductor's performance in solar cells, photodiodes, and optoelectronics. The difficulty and expense of experimental and computational determination of impurity levels makes a data-driven machine learning approach appropriate. In this work, we show that a density functional theory-generated dataset of impurities in Cd-based chalcogenides CdTe, CdSe, and CdS can lead to accurate and generalizable predictive models of defect properties. By converting any semiconductor + impurity system into a set of numerical descriptors, regression models are developed for the impurity formation enthalpy and charge transition levels. These regression models can subsequently predict impurity properties in mixed anion CdX compounds (where X is a combination of Te, Se and S) fairly accurately, proving that although trained only on the end points, they are applicable to intermediate compositions. We make machine-learned predictions of the Fermi-level-dependent formation energies of hundreds of possible impurities in 5 chalcogenide compounds, and we suggest a list of impurities which can shift the equilibrium Fermi level in the semiconductor as determined by the dominant intrinsic defects. Machine learning predictions for the dominating impurities compare well with DFT predictions, revealing the power of machine-learned models in the quick screening of impurities likely to affect the optoelectronic behavior of semiconductors.
36 MATERIALS SCIENCE↗
Lattice Monte Carlo simulations with two impurity worldlines
Abstract We develop the impurity lattice Monte Carlo formalism for the case of two distinguishable impurities in a bath of polarized fermions. The majority particles are treated as explicit degrees of freedom, while the impurities are described by worldlines. The latter serve as localized auxiliary fields, which affect the majority particles. We apply the method to non-relativistic three-dimensional systems of two impurities and a number of majority particles where both the impurity–impurity interaction and the impurity–majority interaction have zero range. We consider the case of an attractive impurity–majority interaction, and we study the formation and disintegration of bound states as a function of the impurity–impurity interaction strength. We also discuss the potential applications of this formalism to other quantum many-body systems.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Impurity screening behavior of the high-field side scrape-off layer in near-double-null configurations: prospect for mitigating plasma-material interactions on RF actuators and first-wall components
The impurity screening response of the high-field side (HFS) scrape-off layer (SOL) to localized nitrogen injection is investigated on Alcator C-Mod for magnetic equilibria spanning lower-single null, double-null and upper single null configurations under otherwise identical plasma conditions. L-mode, EDA H-mode and I-mode discharges are investigated. HFS impurity screening is found to depend on magnetic flux balance and the direction of B×?B relative to the most active divertor. Impurity ‘plume’ emission patterns indicate that both parallel and perpendicular (E×B) flows in the SOL contribute to the ‘flushing’ of impurities towards the active divertor, thereby affecting the overall impurity screening behavior. Despite the fact that the HFS scrape-off layer is extremely narrow in near-double-null configurations, this SOL is able to screen locally injected nitrogen at least as effectively as the low-field side (LFS) SOL – up to a factor of 10 more effective, depending on specific plasma conditions and whether the magnetic geometry produces parallel flows that work with or against E×B flows. For situations in which the E×B drift of the impurity ions opposes parallel flow toward the primary divertor, HFS impurity screening is found to be least effective. When E×B drifts assist parallel flow toward the primary divertor, HFS impurity screening is found to be very effective. These data support the idea of placing RF actuators and close-fitting wall components on the high-field side of the tokamak. With this configuration, near-double-null magnetic topologies may be used for active control of plasma parameters at the antenna/plasma interface for optimal RF coupling, mitigate the generation of local impurities from plasma-material interactions and, taking advantage of favorable plasma flows and good screening properties of the HFS SOL, further minimize the impact of wall-born impurity sources on the plasma core.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Integrated modelling: Coupling of surface evolution and plasma-impurity transport
During the interaction of the scrape off layer (SOL) plasma with the first wall the evolution of both wall and plasma are tightly coupled: The erosion of the first wall leads to an impurity concentration in the plasma which affects the particle and power balance in the plasma. In turn the impurities, when leaving the plasma via transport, can form deposits and mixed materials, far away from their initial source location. These deposits can be eroded, allowing the impurities to stepwise migrate through the fusion device until they end up at a location where the plasma at the wall is cold enough and no further erosion occurs. To describe these processes an integrated model of surface evolution and plasma transport of impurities is needed. The WallDYN code achieves this required coupling of processes by parameterising the output of surface evolution- and plasma impurity-migration-codes by analytical models. For a given fixed background plasma it evolves the surface composition, derives impurity flux into and from the plasma and can from this derive the impurity densities in the plasma. This paper will show the importance of including this recycling of impurities at the wall in impurity migration modelling: The 13 CH 4 seeding experiment performed in the Wendelstein 7-X Stellerator is modelled using the recent extension of the WallDYN code to 3D plasma and wall geometries. A comparison with post mortem analysis of the 13 C deposition shows both qualitative and quantitative agreement with the WallDYN calculations.
36 MATERIALS SCIENCE↗
Neoclassical transport of impurities in tokamaks with non-axisymmetric perturbations
The effect of resonant magnetic perturbations (RMPs) on neoclassical transport of impurities is calculated in DIII-D and NSTX. Here, the neoclassical fluxes are evaluated using the NEO code with nonlinear one-fluid nonaxisymmetric equilibrium calculated using M3D-C1. Neoclassical fluxes of impurities show significant changes with RMPs if the impurity resides in low-collisionality regime, but are weakly affected by RMPs in the Pfirsch–Schlüter (P–S) regime. Charge number (Z) of the impurity affects the collisionality of impurity species, which then determines the effect of 3D fields on neoclassical impurity transport. This suggests that RMPs can be possibly used for exhaust of low-Z impurities in these facilities, but have little effect for impurities with charge number greater than 10 or so. Additionally, it is shown that it is the change in the convective fluxes which is a main contributor in modifying the neoclassical impurity fluxes in the presence of RMPs.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Improved core-edge compatibility using impurity seeding in the small angle slot (SAS) divertor at DIII-D
Impurity seeding studies in the slot divertor (SAS) at DIII-D have revealed a strong relationship between the detachment onset and pedestal characteristics with both target geometry and impurity species. N 2 seeding in the slot has led to the first simultaneous observation of detachment on the entire suite of boundary diagnostics viewing the SAS without degradation of core confinement. SOLPS-ITER simulations with D+C+N, full cross-field drifts and n-n collisions activated are performed for the first time in DIII-D to interpret the behavior. This illustrates a strong effect of divertor configuration and plasma drifts on the recycling source distribution with significant consequences on plasma flows. Flow reversal is found for both main ions and impurities affecting strongly the impurity transport and providing an explanation for the observed dependence on strike point location of the detachment onset and impurity leakage found in the experiments. Matched discharges with either nitrogen or neon injection show that while nitrogen does not significantly affect the pedestal, neon leads to increased pedestal pressure gradient and improved pedestal stability. Little nitrogen penetrates in the core, but a great amount of neon is found in the pedestal consistent with the different ionization potentials of the two impurities. This research demonstrates that neutral and impurity distributions in the divertor can be controlled through variations in strike point locations in a fixed baffle structure. Divertor geometry combined with impurity seeding enables mitigated divertor heat flux balancing core contamination and thus leading to enhanced divertor dissipation and improved core-edge compatibility which are essential for ITER and for future fusion reactors.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Computationally Guided Design of Multiple Impurities Tolerant Cathode for Solid Oxide Fuel Cell Applications
Solid oxide fuel cells (SOFCs) have been recognized as promising candidates in the demand of reducing the dependence on fossil fuels, which is one of the solutions to the threat of global warming. It was reported that the direct chemical-to-electrical energy conversion in SOFCs comes with negligible emission of greenhouse gases and up to 60% working efficiency. SOFC has unique advantages over traditional power generation technologies and other types of fuel cells due to the use of relatively inexpensive materials, low sensitivity to poisoning impurities in fuels, relatively high conversion efficiency, and fuel flexibility (like carbon-based fuels). However, during the SOFC operation, the cathode is exposed to intrinsic and extrinsic airborne contaminants at high temperatures (600–900°C), leading to their reaction with electrode materials, irreversible chemical and structural changes, and electrochemical performance degradation. of which CO2, SO2, Cr6+ and H2O are known to be concerns. Thus, developing a comprehensive understanding of the multiple impurities poisoning of SOFC cathodes in the presence of single or multiple impurities is necessary to address the long-term degradation of the SOFC cathode systems at operating conditions. An integrated computational and experimental approach has been utilized in the current work aiming at the comprehensive investigation of the cathode materials under single or multiple impurities poisoning effects, understanding the multiple impurities poisoning mechanism(s), and improving the long-term durability of the SOFC cathodes to develop better performing impurity-tolerant cathode materials. We first examined the agreement between the simulation approach and the experimental observations at various atmospheric and temperature conditions to confirm the reliability of CALPHAD for poisoning simulations in these cathodes. Then, using this approach, we investigated the accelerated testing protocol, which has become the standard method for conducting impurity poisoning experiments involving these cathode materials. We found our simulation approach is able to predict in which systems, i.e., cathode material and treatment environment, the accelerated testing protocols reflect actual operating conditions. Finally, in-depth simulations were done for these three candidate cathodes under different experimental conditions and suggested directions toward alternative cathode materials that have superior impurity tolerance.
36 MATERIALS SCIENCE↗
Impurity Levels in Cerium Oxide Microspheres Prepared by Internal Gelation Sol-Gel Methods
Impurity levels were measured in cerium oxide microspheres fabricated by modified internal gelation sol-gel methods. A combination of glow discharge mass spectrometry, electron impact mass spectrometry, combustion gas analysis and instrumental gas analysis were used to assess a wide range of potential elemental impurities. Low concentrations of carbon, nitrogen, and hydrogen impurities in microspheres showed a dependence on how microspheres were washed. Silicon impurities are believed to derive from silicone oil used during sol-gel processing. Spheres washed by the preferred approach had impurity levels below 100 ppm for all elements tested. For applications such as nuclear fuels, sol-gel methods could meet purity specifications as long as metal nitrate feed solutions of sufficient purity are used and microspheres are washed appropriately. In this study, cerium was used as a surrogate for plutonium-238, which is used in radioisotope power systems as a heat source, to determine whether carbon or other impurities were concentrated during internal gelation processing and remained after heat treatments. Analyses indicated low concentrations of impurities in cerium oxide microspheres after sintering steps that were well below documented limits for plutonium-238 oxide fuels. Modified washing methods, combined with a pressurized water treatment, resulted in sintered cerium oxide sol-gel microspheres with low impurity levels.
cerium oxide, sol-gel, internal gelation, microsph↗