First Principles Study of Fluorescence in Silver Nanoclusters
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Results for “passive structures”
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Engineering diamond interfaces free of dark spins
Nitrogen-vacancy (NV) centers in diamond are utilized extensively as quantum sensors for imaging fields at the nanoscale. The ultrahigh sensitivity of NV magnetometers has enabled the detection and spectroscopy of individual electron spins, with potentially far-reaching applications in condensed matter physics, spintronics, and molecular biology. However, the surfaces of these diamond sensors naturally contain electron spins, which create a background signal that can be hard to differentiate from the signal of the target spins. In this study, we develop a surface modification approach that eliminates the unwanted signal of these so-called dark electron spins. Our surface passivation technique, based on coating diamond surfaces with a thin titanium oxide (TiO 2 ) layer, reduces the dark spin density. The observed reduction in dark spin density aligns with our findings on the electronic structure of the diamond-TiO 2 interface. The reduction, from a typical value of 2000 μm −2 to a value below that set by the detection limit of our NV sensors (200 μm −2 ), results in a twofold increase in Hahn-echo coherence time of near surface NV centers. Furthermore, we derive a comprehensive spin model that connects dark spin relaxation with NV coherence, providing additional insights into the mechanisms behind the observed spin dynamics. Our findings are directly transferable to other quantum platforms, including nanoscale solid-state qubits and superconducting qubits.
74 ATOMIC AND MOLECULAR PHYSICS↗
Modeling support for the development of material surveillance specimens and procedures
This report describes modeling and simulation activities performed at Argonne National Laboratory supporting the development of passively actuated mechanical test articles for material surveillance in Molten Salt Reactors (MSRs). These test articles are a critical technology in formulating material surveillance programs for future MSRs to monitor the degradation in the structural properties of the materials in critical plant components. The main activity described in this report is the development of a method for inferring the amount of mechanical damage a test article has experienced during some duration of exposure to plant thermal and environmental conditions, using only mechanical test data collected from the test articles before and after exposure. The basic approach is to develop a model of the test article, including a description of mechanical degradation through continuum damage mechanics, and then use this model to cast the problem of inferring mechanical degradation in the test article materials into a shooting problem for a set of ordinary differential equations. We can then solve the shooting problem to determine the amount of damage accumulated in the sample. The report also details a few miscellaneous simulation studies completed at Argonne to support the development of the test articles themselves at Idaho National Laboratory.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
A model of a sunspot chromosphere based on OSO 8 observations
OSO 8 spectrometer observations of the H I, Mg II, and Ca II resonance lines of a large quiet sunspot during November 16-17, 1975, along with a C IV line of that event obtained by a ground-based spectrometer, are analyzed together with near-simultaneous ground-based Stokes measurements to yield an umbral chromosphere and transition region model. Features of this model include a chromosphere that is effectively thin in the resonance lines of H I and Mg II, while being saturated in Ca II, and an upper chromospheric structure similar to that of quiet-sun models. The similarity of the upper chromosphere of the sunspot umbra to the quiet-sun chromosphere suggests that the intense magnetic field plays only a passive role in the chromospheric heating mechanism, and the observations cited indicate that solar-type stars with large areas of ordered magnetic flux would not necessarily exhibit extremely active chromosphere.
Lites, B. W.↗
Propulsion Systems Panel
Topics addressed are: (1) cryogenic tankage; (2) launch vehicle TPS/insulation; (3) durable passive thermal control devices and/or coatings; (4) development and characterization of processing methods to reduce anisotropy of material properties in Al-Li; (5) durable thermal protection system (TPS); (6) unpressurized Al-Li structures (interstages, thrust structures); (7) near net shape sections; (8) pressurized structures; (9) welding and joining; (10) micrometeoroid and debris hypervelocity shields; (11) state-of-the-art shell buckling structure optimizer program to serve as a rapid design tool; (12) test philosophy; (13) reduced load cycle time; (14) structural analysis methods; (15) optimization of structural criteria; and (16) develop an engineering approach to properly trade material and structural concepts selection, fabrication, facilities, and cost.
Bianca, Carmelo J.↗
Devices and methods for managing noncombustible gasses in nuclear power plants
Systems passively eliminate noncondensable gasses from facilities susceptible to damage from combustion of built-up noncondensable gasses, such as H2 and O2 in nuclear power plants, without the need for external power and/or moving parts. Systems include catalyst plates installed in a lower header of the Passive Containment Cooling System (PCCS) condenser, a catalyst packing member, and/or a catalyst coating on an interior surface of a condensation tube of the PCCS condenser or an annular outlet of the PCCS condenser. Structures may have surfaces or hydrophobic elements that inhibit water formation and promote contact with the noncondensable gas. Noncondensable gasses in a nuclear power plant are eliminated by installing and using the systems individually or in combination. An operating pressure of the PCCS condenser may be increased to facilitate recombination of noncondensable gasses therein.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE Zero Energy Ready Home Case Study: TC Legend Homes — Cedarwood, Bellingham, WA
This house was the Grand Winner in the Affordable Builder category of the 2014 Housing Innovation Awards, and has 6-inch SIP walls, a 10-inch structural insulated panel roof, and insulating concrete forms foundation walls with R-20 high-density rigid EPS foam under the slab.A single ductless heat pump heats and cools the home, which also gets passive solar heating from south-facing triple-pane windows that heat a concrete slab floor plus a connected greenhouse.
2014 housing innovation awards↗
Devices and methods for managing noncondensable gasses in nuclear power plants
Systems passively eliminate noncondensable gasses from facilities susceptible to damage from combustion of built-up noncondensable gasses, such as H2 and O2 in nuclear power plants, without the need for external power and/or moving parts. Systems include catalyst plates installed in a lower header of the Passive Containment Cooling System (PCCS) condenser, a catalyst packing member, and/or a catalyst coating on an interior surface of a condensation tube of the PCCS condenser or an annular outlet of the PCCS condenser. Structures may have surfaces or hydrophobic elements that inhibit water formation and promote contact with the noncondensable gas. Noncondensable gasses in a nuclear power plant are eliminated by installing and using the systems individually or in combination. An operating pressure of the PCCS condenser may be increased to facilitate recombination of noncondensable gasses therein.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
SURFACE DENSITY EFFECTS IN QUENCHING: CAUSE OR EFFECT?
There are very strong observed correlations between the specific star formation rates (sSFRs) of galaxies and their mean surface mass densities, Σ, as well as other aspects of their internal structure. These strong correlations have often been taken to argue that the internal structure of a galaxy must play a major physical role, directly or indirectly, in the control of star formation. In this paper we show by means of a very simple toy model that these correlations can arise naturally without any such physical role once the observed evolution of the size–mass relation for star-forming galaxies is taken into account. In particular, the model reproduces the sharp threshold in Σ between galaxies that are star-forming and those that are quenched and the evolution of this threshold with redshift. Similarly, it produces iso-quenched-fraction contours in the f {sub Q}( m , R {sub e}) plane that are almost exactly parallel to lines of constant Σ for centrals and shallower for satellites. It does so without any dependence on quenching on size or Σ and without invoking any differences between centrals and satellites, beyond the different mass dependences of their quenching laws. The toy model also reproduces several other observations, including the sSFR gradients within galaxies and the appearance of inside-out build-up of passive galaxies. Finally, it is shown that curvature in the main-sequence sSFR–mass relation can produce curvature in the apparent B / T ratios with mass. Our analysis therefore suggests that many of the strong correlations that are observed between galaxy structure and sSFR may well be a consequence of things unrelated to quenching and should not be taken as evidence of the physical processes that drive quenching.
79 ASTRONOMY AND ASTROPHYSICS↗
Specific features of the current–voltage characteristics of SiO{sub 2}/4H-SiC MIS structures with phosphorus implanted into silicon carbide
The effect of phosphorus implantation into a 4H-SiC epitaxial layer immediately before the thermal growth of a gate insulator in an atmosphere of dry oxygen on the reliability of the gate insulator is studied. It is found that, together with passivating surface states, the introduction of phosphorus ions leads to insignificant weakening of the dielectric breakdown field and to a decrease in the height of the energy barrier between silicon carbide and the insulator, which is due to the presence of phosphorus atoms at the 4H-SiC/SiO{sub 2} interface and in the bulk of silicon dioxide.
36 MATERIALS SCIENCE↗
Effects of Ligand Chemistry on Ion Transport in 2D Hybrid Organic–Inorganic Perovskites
2D hybrid organic–inorganic perovskites are potentially promising materials as passivation layers that can enhance the efficiency and stability of perovskite photovoltaics. The ability to suppress ion transport is proposed as a stabilization mechanism, yet an effective characterization of relevant modes of halide diffusion in 2D perovskites is nascent. In light of this knowledge gap, molecular dynamics simulations with enhanced sampling and experimental validation to systematically characterize how ligand chemistry in seven (R-NH 3 ) 2 PbI 4 systems impacts halide diffusion, particularly in the out-of-plane direction is combined. It is found that increasing stiffness and length of ligands generally inhibits ion transport, while increasing ligand polarization generally enhances it. Structural and energetic analyses of the migration pathways provide quantitative explanations for these trends, which reflect aspects of the disorder of the organic layer. Overall, this mechanistic analysis greatly enhances the current understanding of halide migration in 2D hybrid organic–inorganic perovskites and yields insights that can inform the design of future passivation materials.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Electronic properties of InP (001)/HfO{sub 2} (001) interface: Band offsets and oxygen dependence
Using ab-initio methods, atomic structures and electronic properties of InP (001)/HfO{sub 2} (001) interface are studied within the framework of density functional theory. We examine the InP/HfO{sub 2} model interface electronic structures under varying oxidation conditions. The effects of indium and phosphorous concentrations on interfacial bonding, defect states, band offsets, and the thermodynamic stability at the interface are also investigated. The origin of interfacial gap states in InP (001)/HfO{sub 2} (001) interface are proposed, mainly from the P-rich oxides, which is validated by our experimental work. This highlights the importance of surface passivation prior to high-κ deposition based on the in situ spectroscopic results of atomic layer deposition of HfO{sub 2} on InP.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Chemical durability and surface alteration of lanthanide zirconates (A 2 Zr 2 O 7 : A = La-Yb)
Chemical durability of lanthanide zirconates (A 2 Zr 2 O 7 ) (A = La-Yb) under near-field environments is important for evaluating their application as potential nuclear waste forms. In this work, A 2 Zr 2 O 7 (A = La-Yb) are synthesized by spark plasma sintering with controlled microstructure and their chemical durability are evaluated in a nitric acid solution (pH = 1). Scanning transmission electron microscopy analysis reveals an amorphous passivation film either enriched with Zr or lanthanide. The complex chemistry of the passivation films can be correlated with a transition in corrosion mechanisms from a preferential release of lanthanide in La 2 Zr 2 O 7 to a preferential release of Zr in Er 2 Zr 2 O 7 and Yb 2 Zr 2 O 7 . These results suggest a dominant mechanism of incongruent dissolution and surface reorganization for the formation of passivation films. Strong correlations are identified between the leaching rates and cation ionic size, ionic potential, electronegativity differences between A-site cation and Zr, and bonding valence sum of oxygen, suggesting important impacts of structural and bonding characteristics in controlling chemical durability of lanthanide zirconates.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Guided Lithium Metal Deposition and Improved Lithium Coulombic Efficiency through Synergistic Effects of LiAsF 6 and Cyclic Carbonate Additives
Spatial and morphology control over lithium (Li) metal nucleation/growth, as well as improving Li Coulombic efficiency (CE) are of the most challenging issues for rechargeable Li metal batteries. Here, we report that LiAsF6 and vinylene carbonate (VC) can work synergistically to address these challenges. It is revealed that AsF6- can be reduced to Li3As and LiF, which can act as seeds for Li growth and form a robust solid electrolyte interphase (SEI) layer, respectively. The addition of VC is critical because it not only enables uniform AsF6- reduction by passivating the defect sites on Cu substrate, but also improves the SEI layer flexibility during the reductive polymerization process. As a result, highly compact, uniform and dendrite-free Li film with vertically aligned columns structure can be obtained with greatly increased Li CE, and the Li metal batteries using the electrolyte with both LiAsF6 and VC additives can have much improved cycle life.
Coulombic efficiency↗
Exciton photoluminescence and benign defect complex formation in zinc tin nitride
Emerging photovoltaic materials need to prove their viability by demonstrating excellent electronic properties. In ternary and multinary semiconductors, disorder and off-stoichiometry often cause defects that limit the potential for high-efficiency solar cells. We report on Zn-rich ZnSnN 2 (Zn/(Zn + Sn) = 0.67) photoluminescence, high-resolution X-ray diffraction, and electronic structure calculations based on Monte-Carlo structural models. The mutual compensation of Zn excess and O incorporation affords a desirable reduction of the otherwise degenerate n-type doping, but also leads to a strongly off-stoichiometric and disordered atomic structure. It is therefore remarkable that we observe only near-edge photoluminescence from well-resolved excitons and shallow donors and acceptors. Based on first principles calculations, this result is explained by the mutual passivation of Zn Sn and O N defects that renders both electronically benign. The calculated bandgaps range between 1.4 and 1.8 eV, depending on the degree of non-equilibrium disorder. The experimentally determined value of 1.5 eV in post-deposition annealed samples falls within this interval, indicating that further bandgap engineering by disorder control should be feasible via appropriate annealing protocols.
36 MATERIALS SCIENCE↗
Oxides related to cadmium telluride solar cells
Polycrystalline cadmium telluride (CdTe) is a leading material in photovoltaic technology due to its high absorption coefficient and near-optimum bandgap of 1.44 eV. It is known that CdTe film processing can promote surface oxidation depending on the growth environment and upon exposure to different oxidation conditions. For example, CdTeO3 forms when the CdTe film is treated in heated dry air, while in humid air, CdTe2O5 is detected. These oxides feature tellurium in the oxidation state +4 compared to the +2 state in CdTe. Other possible relevant oxides are CdO, TeO2, and TeO3. Using hybrid density functional calculations, we studied the electronic structure of these oxide materials and their band alignment to CdTe, which are essential parameters in the characterization of the interfaces at grain boundaries. The goal is to understand their stability and possible effects on passivating grain boundaries. The results are compared to the available experimental data.
14 SOLAR ENERGY↗
Measured and computed performance of a microstrip filter composed of semi-insulating GaAs on a fused quartz substrate
The performance of a microstrip hammerhead filter that has been fabricated on an electrically thin layer of semiinsulating GaAs backed by a fused quartz substrate was measured and compared to results of a three-dimensional finite-difference time-domain (FD-TD) program used to calculate the response of the filter both with and without the GaAs layer. The program, presented by Sheen et al. (1990), discretizes the entire structure and then simulates the propagation of a Gaussian pulse through the filter. The microstrip filter is intended for applications involving ultrathin lifted-off or etched-back GaAs containing both active devices and passive microstrip circuitry backed by a much thicker mechanically rigid low-loss, low-dielectric-constant substrate. The low-pass characteristics of the hammerhead filter with the intermediate GaAs layer are compared with those of the same filter on quartz alone. Both the measured and computed data show a significant shift in cutoff frequency (about 10 percent at the 3 dB points) for a GaAs layer that is 0.007 wavelengths thick at 4 GHz.
Siegel, Peter H.↗
A microflare-related activation of a filament observed in H-alpha and C IV lines
A filament in active region AR 2717 was observed in two lines formed at different temperatures (H-alpha at 10 exp 4 K and C IV at 10 exp 5 K) with the multichannel-double-pass (MSDP) spectrograph and the ultraviolet spectrometer and polarimeter (UVSP). The partial disparition brusque (DB) of the filament as observed in H-alpha was due to the heating of a filament section in the vicinity of a bright point. A propagating disturbance followed this event. A detailed analysis of C IV rasters shows that this disturbance was not a passive perturbation, but was itself triggering active phenomena at various locations along its path, resulting in energy releases. It is suggested that this propagation of brightness was due to fast successive reconnections between fine looplike structures of the filament.
Schmieder, B.↗