Optical studies of electron and hole trapping levels in quartz
Glow curves, and spectral distribution of luminescence in synthetic quartz containing aluminum impurity
GLOW DISCHARGE↗
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Results for “Impurity levels”
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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Temperature Coefficient of Movement of the Resonance Level of Iron in Pb{sub 1 – x} {sub – y}Sn{sub x}Fe{sub y}Te Alloys
The phase and elemental composition and the temperature dependences of the resistivity and Hall coefficient (temperature range 4.2 K ≤ T ≤ 300 K, magnetic fields B ≤ 0.07 T) are studied in Pb{sub 1 – x– y}Sn{sub x}Fe{sub y}Te alloys with varying matrix composition and iron-impurity concentration along single-crystal ingots synthesized by the Bridgman–Stockbarger method. The distributions of tin and iron along ingots are obtained. Anomalous temperature dependences of the Hall coefficient related to the Fermi-level pinning by the resonance level of iron located in the valence band of the alloys are found. The experimental results are analyzed within the model of transformation of the electronic structure, involving iron level movement with respect to the top of the valence band with increasing tin concentration and temperature. The temperature coefficient of the iron level movement with respect to the midgap is determined. Possible diagrams of transformation of the electronic structure with increasing temperature in alloys with the normal spectrum (0.06 ≤ x ≤ 0.35) are proposed.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Hidden role of Bi incorporation in nonradiative recombination in methylammonium lead iodide
Bismuth incorporation has been shown to significantly decrease the performance of perovskite solar cells, which has led to the common belief that Bi Pb is a strong nonradiative recombination center in hybrid perovskites. Using rigorous first-principles calculations, we demonstrate that Bi Pb is not an efficient recombination center. However, Bi acts as a donor, and pushes the Fermi level closer to the conduction band; this shift promotes the formation of iodine interstitials, which are the actual nonradiative recombination centers. Here, these insights explain why Bi incorporation is detrimental for the photovoltaic performance. More generally, it draws attention to the detrimental role unintentionally incorporated impurities can play, not by acting as nonradiative recombination centers themselves, but by shifting the Fermi level and thereby promoting the formation of efficiency-killing defects.
36 MATERIALS SCIENCE↗
Origin of SiC impurities in silicon crystals grown from the melt in vacuums
A main source of high carbon levels in silicon crystals grown from melt under reduced pressures and contained in silica crucibles supported by graphite retainer/susceptor was identified by thermodynamic analysis. The calculations were verified by experimental results and the carbon level is reduced by approximately 50% with the use of molybdenum retainers.
Schmid, F.↗
Impurity transport study based on measurement of visible wavelength high-n charge exchange transitions at W7-X
Abstract A recently installed high-speed charge exchange diagnostic at the W7-X stellarator has been used to identify several high-n Rydberg emission lines near 500 nm following impurity injections. The wavelengths of observed high-n Rydberg transitions are independent of the impurity species and originate from ions with ionization states ranging from 14+ to 45+ suggesting that this approach can be applied to a variety of heavy impurities. Moreover, little to no passive signal is observed since the high-n energy levels are unlikely to be populated by electron impact excitation. The combination of the newly developed diagnostic and the observation of high-n Rydberg states provides spatially resolved, high-speed measurements of multiple charge states which are analyzed in a Bayesian inference framework to determine both impurity diffusion and convection profiles. Measurements from the 2023 experimental campaign conclusively show high diffusion and an inward pinch in the core, well above predictions by neoclassical theory.
Physics↗
Role of carbon and hydrogen in limiting n -type doping of monoclinic ( Al x Ga 1 – x ) 2 O 3
In this study, we use hybrid density functional calculations to assess n -type doping in monoclinic ( Al x Ga 1 – x ) 2 O 3 alloys. We focus on silicon, the most promising donor dopant, and study the structural properties, formation energies, and charge-state transition levels of its various configurations. We also explore the impact of carbon and hydrogen, which are common impurities in metal-organic chemical vapor deposition (MOCVD). In Ga 2 O 3 , Si Ga is an effective shallow donor, but in Al 2 O 3 Si Al acts as a DX center with a ( + / – ) transition level in the band gap. Interstitial hydrogen acts as a shallow donor in Ga 2 O 3 but behaves as a compensating acceptor in n -type Al 2 O 3 . Interpolation indicates that Si is an effective donor in ( Al x Ga 1 – x ) 2 O 3 up to 70% Al, but it can be compensated by hydrogen already at 1% Al. We also assess the diffusivity of hydrogen and study complex formation. Si cation – H complexes have relatively low binding energies. Substitutional carbon on a cation site acts as a shallow donor in Ga 2 O 3 , but can be stable in a negative charge state in ( Al x Ga 1 – x ) 2 O 3 when x > 5 % . Substitutional carbon on an oxygen site ( C O ) always acts as an acceptor in n -type ( Al x Ga 1 – x ) 2 O 3 , but will incorporate only under relatively oxygen-poor conditions. C O – H complexes can actually incorporate more easily, explaining observations of carbon-related compensation in Ga 2 O 3 grown by MOCVD. We also investigate C cation – H complexes, finding they have high binding energies and act as compensating acceptors when x > 56 % ; otherwise the hydrogen just passivates the unintentional carbon donors. C-H complex formation explains why MOCVD-grown Ga 2 O 3 can exhibit record-low free-carrier concentrations, in spite of the unavoidable incorporation of carbon. Our study highlights that, while Si is in principle a suitable shallow donor in ( Al x Ga 1 – x ) 2 O 3 alloys up to high Al compositions, control of unintentional impurities is essential to avoid compensation.
36 MATERIALS SCIENCE↗
Elucidating Hydrogen Reaction-Induced Water Desorption from Oxide-Passivated Metal Surfaces for Plasma Applications
Elucidating the mechanisms responsible for sub-microsecond desorption of water and other impurities from electrode surfaces at high heating rates is crucial for understanding pulsed power behavior. Ionization of desorbed impurities in the vacuum regions causes power or current loss; devising methods to limit such desorption during the short time scale of pulsed power is needed to improve corresponding applications. Previous molecular modeling studies have strongly suggested that, under high vacuum conditions, the amount of water impurity desorbing from oxide surfaces on metal electrodes is at a sub-monolayer level at room temperature, which appears insufficient to explain observed pulsed power energy losses at high current densities. In this work, we apply Density Functional Theory (DFT) techniques to show that hydrogen trapped inside iron metal can diffuse into hematite (α-Fe 2 O 3 ) on the metal surface, ultimately reacting with the oxide to form Fe(II) and H 2 O. The latter desorbs at elevated temperature and may explain the anomalous amount of desorbed impurity inferred from pulsed-power experiments. We also apply a suite of characterization techniques to demonstrate that when iron metal is heated to 650 °C, the dominant surface oxide component becomes α-Fe 2 O 3 . The oxide facets exposed are found to be a mixture of (0001), (10-10), and others, in agreement with the DFT models used.
74 ATOMIC AND MOLECULAR PHYSICS↗
Universal machine learning framework for defect predictions in zinc blende semiconductors
Our article introduces a universal predictive framework for point defect formation energies and charge transition levels in a wide chemical space of zinc blende semiconductors and possible impurity atoms selected from across the periodic table. This framework was developed by leveraging high-throughput quantum mechanical simulations benchmarked using some experimental data from the literature, as well as machine learning (ML)-based regressions techniques that map unique materials descriptors to computed defect properties and yield optimized and generalizable models. Furthermore, the power and utility of these models is revealed through quick predictions for thousands of new defects and screening of low-energy impurities, which may tune the equilibrium conductivity in the semiconductor. This work presents, to our knowledge, the largest density functional theory (DFT) dataset of defect properties in semiconductors and the largest DFT+ML-based screening of point defects in semiconductors to date.
36 MATERIALS SCIENCE↗
Production of a δ-Lactam from Glucose through Integrating Biological and Chemical Catalysis
We present a new strategy for the production of a δ-lactam from glucose that integrates biological production of triacetic acid lactone (TAL, 4-hydroxy-6-methyl-2H-2-one) with catalytic transformation of TAL into 6-methylpiperidin-2-one (MPO) through metabolic engineering, isomerization, amination, and catalytic hydrogenation/hydrogenolysis. We developed a sustainable and antibiotic-free fed-batch fermentation using genetically modified Rhodotorula toruloides IFO0880. This process achieved a yield of 2-hydroxy-6-methyl-4H-pyran-4-one (2H4P) at 0.05 g/g of glucose, corresponding to a 9.9 g/L titer. By adjusting the pH of the fermentation broth to 2, 2H4P was quantitatively converted into TAL. The TAL in the fermentation broth was directly converted by aminolysis into 4-hydroxy-6-methylpyridin-2(1H)-one (HMPO), which achieved an 18.5% yield with 94.3% purity. The HMPO yield was lower in the fermentation broth than in a clean feedstock (32.2%), suggesting that the biological impurities are inhibitors in this reaction. Further investigation revealed that lower pH levels and reduced TAL concentrations in the fermentation broth significantly decreased HMPO yields. Subsequently, the precipitated HMPO was filtered and dried and then subjected to the final catalytic conversion in H2O solvent, achieving a MPO yield of 91.8%. Furthermore, this integrated approach demonstrated the direct use of TAL in the filtered aqueous fermentation broth without the need to isolate TAL.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A High-Fidelity Modeling Tool to Support the Design of Oxy-Combustors for Direct-Fired Supercritical CO2 Cycles
The challenge in the design of oxy-combustors for direct-fired supercritical CO 2 (sCO 2 ) cycles is in addressing disparate performance metrics and objectives. Key design parameters to consider include, among others, injector design for mixing and flame stability, split of recycled CO 2 diluent between injectors and cooling films, target flame temperatures to control noncondensable products, and strategies to inject the diluent CO 2 for film cooling and thermal control. In order to support novel oxy-combustor designs, a high-fidelity yet numerically efficient modeling framework based on the CRUNCH CFD® flow solver is presented, featuring key physics-based submodels relevant in this regime. For computational efficiency in modeling large kinetic sets, a flamelet/progress variable (FPV) based tabulated-chemistry approach is utilized featuring a three-stream extension to allow for the simulation of the CO 2 film cooling stream in addition to the fuel and oxidizer streams. Finite rate chemistry effects are modeled in terms of multiple progress variables for the primary flame as well as for slower-evolving chemical species such as NO x and SO x contaminants. Real fluid effects are modeled using advanced equations of states. The predictive capabilities of this computationally tractable design support tool are demonstrated on a conceptual injector design for an oxy-combustor operating near 30 MPa. Simulations results provide quantitative feedback on the effectiveness of the film cooling as well as the level of contaminants (CO, NO, and N) in the exhaust due to impurities entering from the injectors. These results indicate that this framework would be a useful tool for refining and optimizing the oxy-combustor designs as well as risk mitigation analyses.
Engineering↗
An initial investigation of accuracy required for the identification of small molecules in complex samples using quantum chemical calculated NMR chemical shifts
The majority of primary and secondary metabolites in nature have yet to be identified, representing a major challenge for metabolomics studies that currently require reference libraries from analyses of authentic compounds. Using currently available analytical methods, complete chemical characterization of metabolomes is infeasible for both technical and economic reasons. For example, unambiguous identification of metabolites is limited by the availability of authentic chemical standards, which, for the majority of molecules, do not exist. Computationally predicted or calculated data are a viable solution to expand the currently limited metabolite reference libraries, if such methods are shown to be sufficiently accurate. For example, determining nuclear magnetic resonance (NMR) spectroscopy spectra in silico has shown promise in the identification and delineation of metabolite structures. Many researchers have been taking advantage of density functional theory (DFT), a computationally inexpensive yet reputable method for the prediction of carbon and proton NMR spectra of metabolites. However, such methods are expected to have some error in predicted 13 >C and 1 H NMR spectra with respect to experimentally measured values. This leads us to the question–what accuracy is required in predicted 13 C and 1 H NMR chemical shifts for confident metabolite identification? Using the set of 11,716 small molecules found in the Human Metabolome Database (HMDB), we simulated both experimental and theoretical NMR chemical shift databases. We investigated the level of accuracy required for identification of metabolites in simulated pure and impure samples by matching predicted chemical shifts to experimental data. We found 90% or more of molecules in simulated pure samples can be successfully identified when errors of 1 H and 13 C chemical shifts in water are below 0.6 and 7.1 ppm, respectively, and below 0.5 and 4.6 ppm in chloroform solvation, respectively. In simulated complex mixtures, as the complexity of the mixture increased, greater accuracy of the calculated chemical shifts was required, as expected. However, if the number of molecules in the mixture is known, e.g., when NMR is combined with MS and sample complexity is low, the likelihood of confident molecular identification increased by 90%.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Data for Production of a δ-Lactam from Glucose through Integrating Biological and Chemical Catalysis
We present a new strategy for the production of a δ-lactam from glucose that integrates biological production of triacetic acid lactone (TAL, 4-hydroxy-6-methyl-2H-2-one) with catalytic transformation of TAL into 6-methylpiperidin-2-one (MPO) through metabolic engineering, isomerization, amination, and catalytic hydrogenation/hydrogenolysis. We developed a sustainable and antibiotic-free fed-batch fermentation using genetically modified Rhodotorula toruloides IFO0880. This process achieved a yield of 2-hydroxy-6-methyl-4H-pyran-4-one (2H4P) at 0.05 g/g of glucose, corresponding to a 9.9 g/L titer. By adjusting the pH of the fermentation broth to 2, 2H4P was quantitatively converted into TAL. The TAL in the fermentation broth was directly converted by aminolysis into 4-hydroxy-6-methylpyridin-2(1H)-one (HMPO), which achieved an 18.5% yield with 94.3% purity. The HMPO yield was lower in the fermentation broth than in a clean feedstock (32.2%), suggesting that the biological impurities are inhibitors in this reaction. Further investigation revealed that lower pH levels and reduced TAL concentrations in the fermentation broth significantly decreased HMPO yields. Subsequently, the precipitated HMPO was filtered and dried and then subjected to the final catalytic conversion in H2O solvent, achieving a MPO yield of 91.8%. This integrated approach demonstrated the direct use of TAL in the filtered aqueous fermentation broth without the need to isolate TAL.
Catalysis↗
Electrolytic pretreatment unit gaseous effluent conditioning
The electrolytic pretreatment of urine is an advanced process that eliminates the need for handling and storing the highly corrosive chemicals that are normally used in water reclamation systems. The electrolytic pretreatment process also converts the organic materials in urine to gases (N2 and O2) that can be used to replenish those lost to space by leakage, venting, and air lock operations. The electrolytic process is more than a pretreatment, since it decreases the urine solids content by approximately one third, thus reducing the load and eventual solids storage requirements of the urine processing system. The evolved gases from the pretreatment step cannot, however, be returned directly to the atmosphere of a spacecraft without first removing several impurities including hydrogen, chlorine, and certain organic compounds. A treatment concept was developed that would decrease the impurities in the gas stream that emanates from an electrolysis unit to levels sufficiently low to allow the conditioned gas stream to be safely discharged to a spacecraft atmosphere. Two methods were experimentally demonstrated that can accomplish the desired cleanup. The bases of the two methods are, repectively: (1) raw urine scrubbing and (2) silica gel sorption.
Colombo, G. V.↗
Flat-plate solar array project. Volume 2: Silicon material
The goal of the Silicon Material Task, a part of the Flat Plate Solar Array (FSA) Project, was to develop and demonstate the technology for the low cost production of silicon of suitable purity to be used as the basic material for the manufacture of terrestrial photovoltaic solar cells. Summarized are 11 different processes for the production of silicon that were investigated and developed to varying extent by industrial, university, and Government researchers. The silane production section of the Union Carbide Corp. (UCC) silane process was developed completely in this program. Coupled with Siemens-type chemical vapor deposition reactors, the process was carried through the pilot stage. The overall UCC process involves the conversion of metallurgical-grade silicon to silane followed by decomposition of the silane to purified silicon. The other process developments are described to varying extents. Studies are reported on the effects of impurities in silicon on both silicon-material properties and on solar cell performance. These studies on the effects of impurities yielded extensive information and models for relating specific elemental concentrations to levels of deleterious effects.
Lutwack, R.↗
Fixed-phase diffusion Monte Carlo study of activation gap and skyrmion excitations of a ν = 1 system in the presence of charged impurities
The discrepancy between the theoretically calculated and experimentally measured activation gaps in quantum Hall effect has long been a puzzle. We revisit this issue in the context of the v = 1 quantum Hall state, while also incorporating the skyrmion physics. We find that the finite width and the Landau level mixing effects are not sufficient to explain the observed activation gap. We further show that the presence of charged impurities located adjacent to the quantum well can cause a significant reduction in the activation gap, while also causing a suppression of the skyrmion size.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Stable heat and particle flux detachment with efficient particle exhaust in the island divertor of Wendelstein 7-X
The island divertor concept is an innovative and promising idea to handle heat and particle exhaust in stellarators. At the Wendelstein 7-X (W7-X) stellarator, this divertor concept plays a central role in the device mission to demonstrate reactor relevant plasma confinement for steady-state time scales of up to 30 minutes in the high-performance campaign (OP2) starting in 2022. During the recently concluded first campaign with the inertially cooled island divertor, a large step in the experimental qualification of this divertor concept has been made. In discharges heated with electron cylotron resonance heating of 5-6 MW, central densities in the range of 0.7-1.2 × 10 20 m -3 have been reached in combination with full divertor heat flux detachment. Also, significant neutral gas pressures and neutral compression ratios were shown for the first time in combination with reduced divertor particle flux. The divertor heat loads drop by an order of magnitude from >5 MW m -2 to below 0.5 MW m-2 with increasing density, and substantial compression of neutrals reaching neutral pressure in the sub-divertor volume of >6.0 × 10 -4 mbar was seen. These elevated neutral pressure levels can be obtained and maintained with an up to 80% reduction of the particle fluxes onto the divertor target tiles. This discharge scenario was held stably detached for up to 28 seconds, which is equivalent to several hundred energy confinement times τ E and longer than the time scales for current relaxation. No impurity accumulation was seen at constant Z eff ≈ 1.5 and the stored energy stayed constant at levels of W dia >600 kJ. The level of neutral pressure and compression reached in this scenario extrapolates well to the steady-state particle exhaust requirements for high-performance steady-state operation in OP2, in which the fully actively cooled high-heat-flux divertor will be available. Finally, an overview of this recently discovered divertor regime is given and the status of the physics understanding based on modeling of these regimes with the EMC3-EIRENE code is presented.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Oxygen Distribution and Segregation at Grain Boundaries in Nb and Ta-Encapsulated Nb Thin Films for Superconducting Qubits
We report on atomic-scale analyses of oxygen distribution and segregation at grain boundaries (GBs) of Nb and Ta-encapsulated Nb (Ta/Nb) thin films for superconducting qubits using atom probe tomography (APT) and transmission electron microscopy (TEM). We observe oxygen segregation at grain boundaries (GBs) relative to the oxygen concentration within the grains for both Nb and Ta-capped Nb thin films and find that a higher oxygen concentration in the interior of Nb grains leads to greater oxygen segregation levels at GBs. This finding reveals that the formation of a local equilibrium of oxygen concentration between GBs and grain interiors of Nb is the primary driving force of the oxygen segregation behaviors in Nb and Ta-capped Nb. The enrichment factors (CGB/Cgrain) for oxygen segregation at GBs in Nb and Ta-capped Nb range from 2.4 ± 0.3 to 2.7 ± 0.4. The current results also highlight that controlling oxygen impurities in Nb during film deposition and fabrication processing is important to concomitantly reducing the level of oxygen segregation at GBs in Nb. Finally, we find that increases in the oxygen concentration in both Nb grains and GBs correlate with a suppression in the critical temperature for superconductivity (Tc). Together, our comparative chemical and charge transport property analyses provide atomic-scale insights into a potential mechanism, contributing to the decoherence in superconducting qubits.
Lee, Jaeyel [Fermilab] (ORCID:0000000185429612)↗
Trace levels of metallic corrosion in water determined by emission spectrography
Emission spectrographic method determines trace amounts of inorganic impurities in potable water. The capability of this innovation should arouse considerable interest among plant biologists, chemists working in organic synthesis, and pathologists.
Snell, H. H.↗