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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,189 records · Page 66

In-situ electrochemical optical techniques in the investigation of lithium interfacial phenomena with a liquid and a solid-state electrolyte

An in-situ electrochemical optical diagnosis is the key to the investigation of electrode interface during a redox reaction. Because the morphology changes particularly, dendrite formation, dendrite shapes, solid electrolyte interface formation and gas generation can be revealed visually. The challenge of ensuring uniform current density on a flat Li anode in a liquid electrolyte was addressed and uniform Li plating was demonstrated. The dendrite shape change under different reduction current density was discussed. Here the Li dendrite shape change and the performance of Li anodes with a surface lamination of graphite and red phosphate were used as examples to demonstrate the capability of the in-situ optical cell. An in-situ electrochemical optical cell used in the investigation of the increasingly popular solid-state Li batteries has its own challenges. Due to the untransparent nature of a solid-state electrolyte, an optical investigation on a solid-state electrolyte Li battery needs to be done by exposing the cross-section of the cell. In addition, it is very difficult to assemble an optical cell with a brittle and fragile solid-state electrolyte in a glove box. A set of formation and transfer dies, and an optical cell were introduced. The Li dendrite growth at the interface can be observed in a solid-state Li cell.

25 ENERGY STORAGE↗

Modeling Framework to Predict Melting Dynamics at Microstructural Defects in TNT-HMX High Explosive Composites

Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. Here, to study such processes at molecular scales, we developed all-atom force fields (FFs) for Octol, a prototypical HE formulation comprised of TNT (2,4,6-trinitrotoluene) and HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine). We extended a FF for TNT and recasted it in a form that can be readily combined with a well-established FF for HMX. The resulting FF was extensively validated against experimental results and density functional theory calculations. We applied the new combined TNT-HMX FF to predict and rank surface and interface energies, which indicate that there is an energetic driver for coarsening of microstructural grains in TNT-HMX composites. Finally, we assess the impact of several microstructural environments on the dynamic melting of TNT crystal under ultrafast thermal loading. We find that both free surfaces and planar material interfaces are effective nucleation points for TNT melting. However, MD simulations show that TNT crystal is prone to superheating by at least 50 K on subnanosecond time scales and that the degree of superheating is inversely correlated with surface and interface energy. The modeling framework presented here will enable future studies on hot spot formation processes in accident scenarios that are governed by strong coupling between microstructural interfaces, material mechanics, momentum and energy transport, phase transitions, and chemistry.

36 MATERIALS SCIENCE↗

Rapid Aeroelastic Analysis of Blade Flutter in Turbomachines

The LINFLUX-AE computer code predicts flutter and forced responses of blades and vanes in turbomachines under subsonic, transonic, and supersonic flow conditions. The code solves the Euler equations of unsteady flow in a blade passage under the assumption that the blades vibrate harmonically at small amplitudes. The steady-state nonlinear Euler equations are solved by a separate program, then equations for unsteady flow components are obtained through linearization around the steady-state solution. A structural-dynamics analysis (see figure) is performed to determine the frequencies and mode shapes of blade vibrations, a preprocessor interpolates mode shapes from the structural-dynamics mesh onto the LINFLUX computational-fluid-dynamics mesh, and an interface code is used to convert the steady-state flow solution to a form required by LINFLUX. Then LINFLUX solves the linearized equations in the frequency domain to calculate the unsteady aerodynamic pressure distribution for a given vibration mode, frequency, and interblade phase angle. A post-processor uses the unsteady pressures to calculate generalized aerodynamic forces, response amplitudes, and eigenvalues (which determine the flutter frequency and damping). In comparison with the TURBO-AE aeroelastic-analysis code, which solves the equations in the time domain, LINFLUX-AE is 6 to 7 times faster.

Trudell, J. J.↗

Study of structure-phase state of oxide films on E110 and E635 alloys at pre- and post-irradiation stages - 2016-0064

SC VNIINM methods have been applied for studying oxide films formed on fuel assemblies during operation in NPP reactors, using the Research Institute of Atomic Reactors' hot cells. Transmission electron microscopy, along with energy-dispersive X-ray spectroscopy, have been applied to study the microstructure, phase, and elements composition of oxide films formed on fuel element cladding samples made of alloys E110 (Zr-1 %Nb) and E635 (Zr-1 %Nb-0.35 %Fe-1.2 %Sn) after the autoclave tests in distilled water, and also after four-year operation (for E110 alloys) and six-year operation (for E635 alloys) in the VVER-1000 reactor. Oxide films formed on the surface of different materials have a different microstructure (grain size, tetragonal phase proportion, presence of defects, etc.) and a different phase composition. Primarily, the crystal structure of oxide films is a monoclinic crystal, but a considerable proportion of the tetragonal phase appears near the 'metal-oxide' interface. Alloys of both types indicate the amorphization of second phase precipitates as the oxide film grows. The study of redistribution of alloying elements between the particles and the oxide film in the E635 alloy shows that iron and niobium are concentrated in pores. The research allows determination of the correlation between the concentration of micropores in the oxide film and an increase in the distance from the 'metal-oxide' interface. The study of the structure-phase state of irradiated oxide films with a thickness ranging from 10 μm (for E110 alloy fuel elements claddings) to 80 μm (formed on the E635 alloy fuel elements claddings) shows the absence of second-phase precipitates within their volume. The research data show that the concentration of micropores in oxide films after irradiation corresponds to concentration of micropores after long-term autoclave tests. Therefore, the reactor irradiation does not result in a change in porosity within the oxide film structure. (authors)

36 MATERIALS SCIENCE↗

Thermal-capillary model for Czochralski growth of semiconductor materials

The success of efficiently calculating the temperature field, crystal radius, melt mensicus, and melt/solid interface in the Czochralski crystal growth system by full finite-element solution of the government thermal-capillary model is demonstrated. The model predicts realistic response to changes in pull rate, melt volume, and the thermal field. The experimentally observed phenomena of interface flipping, bumping, and the difficulty maintaining steady-state growth as the melt depth decreases are explained by model results. These calculations will form the basis for the first quantitative picture of Cz crystal growth. The accurate depiction of the melt meniscus is important in calculating the crystal radius and solidification interface. The sensitivity of the results to the equilibrium growth angle place doubt on less sophisticated attempts to model the process without inclusion of the meniscus. Quantitative comparison with experiments should be possible once more representation of the radiation and view factors in the thermal system and the crucible are included. Extensions of the model in these directions are underway.

Derby, J. J.↗

Identifying arbitrary parameter zonation using multiple level set functions

In this paper, we extended the analytical level set method [1, 2] for identifying a piece-wisely heterogeneous (zonation) binary system to the case with an arbitrary number of materials with unknown material properties. In the developed level set approach, starting from an initial guess, the material interfaces are propagated through iterations such that the residuals between the simulated and observed state variables (hydraulic head) is minimized. We derived an expression for the propagation velocity of the interface between any two materials, which is related to the permeability contrast between the materials on two sides of the interface, the sensitivity of the head to permeability, and the head residual. We also formulated an expression for updating the permeability of all materials, which is consistent with the steepest descent of the objective function. The developed approach has been demonstrated through many examples, ranging from totally synthetic cases to a case where the flow conditions are representative of a groundwater contaminant site at the Los Alamos National Laboratory. These examples indicate that the level set method can successfully identify zonation structures, even if the number of materials in the model domain is not exactly known in advance. Although the evolution of the material zonation depends on the initial guess field, inverse modeling runs starting with different initial guesses fields may converge to the similar final zonation structure. These examples also suggest that identifying interfaces of spatially distributed heterogeneities is more important than estimating their permeability values.

97 MATHEMATICS AND COMPUTING↗

Enhanced optical property in quaternary GaInAsSb/AlGaAsSb quantum wells

High quality GaInAsSb/AlGaAsSb quantum wells (QWs) have been grown by molecular beam epitaxy using proper interface treatments. By controlling the group-V elements at interfaces, we obtained excellent optical quality QWs, which were free from undesired localized trap states, which may otherwise severely affect the exciton recombination. Strong and highly efficient exciton emissions up to room temperature with a wavelength of 2.2 μm were observed. A comprehensive investigation on the QW quality was carried out using temperature dependent and power dependent photoluminescence (PL) measurements. The PL emission intensity remains nearly constant at low temperatures and is free from the PL quenching from the defect induced localized states. The temperature dependent emission energy had a bulk-like behavior, indicating high quality well/barrier interfaces. Because of the uniformity of the QWs and smooth interfaces, the low temperature limit of inhomogeneous line width broadening is as small as 5 meV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Psychological Usability of Layered Application Software Platforms

This grant provided Graduate Research Fellowship Program support to James Michael Herold to obtain a graduate degree from the Department of Psychology at Kansas State University and conduct usability testing of graphical user interfaces the Kennedy Space Center. The student independently took an additional internship at Boll Laboratories without informing his graduate advisor or the Department of Psychology. Because he was NOT making progress toward his degree, he elected not to pursue his graduate studies at Kansas State University and self-terminated from the program (spin without informing his advisor or the Department of Psychology]. What he accomplished for NASA in terms of usability testing at the Kennedy Space Center is unclear. NASA terminated support for the project: 07/30/99, including a $4,000 commitment to provide infrastructure support to the Department of Psychology.

Uhiarik, John↗

Comparing Quasiparticle H 2 O Level Alignment on Anatase and Rutile TiO 2

Knowledge of the alignment of molecular frontier levels in the ground state can be used to predict the photocatalytic activity of an interface. The position of the adsorbate’s highest occupied molecular orbital (HOMO) levels relative to the substrate’s valence band maximum (VBM) in the interface describes the favorability of photogenerated hole transfer from the VBM to the adsorbed molecule. This is a key quantity for assessing and comparing H 2 O photooxidation activities on two prototypical photocatalytic TiO 2 surfaces: anatase (A)-TiO 2 (101) and rutile (R)-TiO 2 (110). Using the projected density of states (DOS) from state-of-the-art quasiparticle (QP) G 0 W 0 calculations, we assess the relative photocatalytic activity of intact and dissociated H 2 O on coordinately unsaturated (Ticus) sites of idealized stoichiometric A-TiO 2 (101)/R-TiO 2 (110) and bridging O vacancies (O br vac ) of defective A-TiO 2-x (101)/R-TiO 2-x (110) surfaces (x = 1/4, 1/8) for various coverages. Such a many-body treatment is necessary to correctly describe the anisotropic screening of electron-electron interactions at a photocatalytic interface and, hence, obtain accurate interfacial level alignments. The more favorable ground state HOMO level alignment for A-TiO 2 (101) may explain why the anatase polymorph shows higher photocatalytic activities than the rutile polymorph. Our results indicate that (1) hole trapping is more favored on A-TiO 2 (101) than RTiO 2 (110) and (2) HO@Ti cus is more photocatalytically active than intact H 2 O@Ti cus .

Environmental Molecular Sciences Laboratory↗

Observation of adsorbate-induced surface states by elastic electron tunneling spectroscopy

Electronic structure induced by adsorbates at the interface of Al/AlOx/Au tunnel junctions has been observed by elastic electron tunneling spectroscopy. Strong structures appearing in the tunneling spectra above approximately 1 eV after exposure to I, Hg, Bi, and organohalides, have been interpreted in terms of adsorbate-induced surface states. The spectroscopic capabilities of elastic electron tunneling spectroscopy may be useful in the area of chemical detection. In the broader sense, the observation of adsorbate-induced unoccupied electronic states below the vacuum energy, makes elastic electron tunneling spectroscopy a potentially useful technique for the study of surfaces.

Leduc, H. G.↗

Efficient prediction of terahertz quantum cascade laser dynamics from steady-state simulations

Terahertz-frequency quantum cascade lasers (THz QCLs) based on bound-to-continuum active regions are difficult to model owing to their large number of quantum states. We present a computationally efficient reduced rate equation (RE) model that reproduces the experimentally observed variation of THz power with respect to drive current and heat-sink temperature. We also present dynamic (time-domain) simulations under a range of drive currents and predict an increase in modulation bandwidth as the current approaches the peak of the light–current curve, as observed experimentally in mid-infrared QCLs. We account for temperature and bias dependence of the carrier lifetimes, gain, and injection efficiency, calculated from a full rate equation model. The temperature dependence of the simulated threshold current, emitted power, and cut-off current are thus all reproduced accurately with only one fitting parameter, the interface roughness, in the full REs. We propose that the model could therefore be used for rapid dynamical simulation of QCL designs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Adapting SAFT-γ perturbation theory to site-based molecular dynamics simulation. II. Confined fluids and vapor-liquid interfaces

In this work, a new classical density functional theory is developed for group-contribution equations of state (EOS). Details of implementation are demonstrated for the recently-developed SAFT-γ WCA EOS and selective applications are studied for confined fluids and vapor-liquid interfaces. The acronym WCA (Weeks-Chandler-Andersen) refers to the characterization of the reference part of the third-order thermodynamic perturbation theory applied in formulating the EOS. SAFT-γ refers to the particular form of “statistical associating fluid theory” that is applied to the fused-sphere, heteronuclear, united-atom molecular models of interest. For the monomer term, the modified fundamental measure theory is extended to WCA-spheres. A new chain functional is also introduced for fused and soft heteronuclear chains. The attractive interactions are taken into account by considering the structure of the fluid, thus elevating the theory beyond the mean field approximation. The fluctuations of energy are also included via a non-local third-order perturbation theory. The theory includes resolution of the density profiles of individual groups such as CH{sub 2} and CH{sub 3} and satisfies stoichiometric constraints for the density profiles. New molecular simulations are conducted to demonstrate the accuracy of each Helmholtz free energy contribution in reproducing the microstructure of inhomogeneous systems at the united-atom level of coarse graining. At each stage, comparisons are made to assess where the present theory stands relative to the current state of the art for studying inhomogeneous fluids. Overall, it is shown that the characteristic features of real molecular fluids are captured both qualitatively and quantitatively. For example, the average pore density deviates ∼2% from simulation data for attractive pentadecane in a 2-nm slit pore. Another example is the surface tension of ethane/heptane mixture, which deviates ∼1% from simulation data while the theory reproduces the excess accumulation of ethane at the interface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Enhanced UV–Vis Rejection Ratio in Metal/BaTiO 3 /β–Ga 2 O 3 Solar–Blind Photodetectors

The fabrication and characterization of metal/BaTiO 3 /β-Ga 2 O 3 solar-blind photodetectors are reported. β-Ga 2 O 3 is a promising material for solar-blind photodetectors due to its large bandgap and the availability of low defect-density melt-grown substrates. In this work, structures are introduced that employ high-permittivity dielectric/semiconductor heterojunctions to enhance the performance of a Schottky photodetector. It is shown that integrating the high-k dielectric BaTiO 3 reduces the dark current by ≈10 4 , all but eliminates illumination induced Schottky barrier lowering, and increases the UV–vis rejection ratio by a factor greater than 9 × 10 3 compared to a Schottky photodetector. It is hypothesized that the high permittivity of the dielectric overcomes the influence of self-trapped holes in Ga 2 O 3 to reduce the peak electric field at the dielectric/metal interface, thereby eliminating the effects of Schottky barrier lowering on illuminated β-Ga 2 O 3 photodetectors. Additionally, it is hypothesized that the increase in the UV–vis rejection ratio is caused by the “dead layer” that forms at the BaTiO 3 /Pt interface.

36 MATERIALS SCIENCE↗

Toughening of interface networks through the introduction of weak links

The resistance of polycrystalline materials to intergranular fracture depends on the toughness of the interfaces between neighboring grains. Using finite element simulations on model, two-dimensional microstructures, we demonstrate that the steady-state crack growth resistance of a polycrystal that contains exclusively high toughness interfaces is suboptimal: its crack growth resistance may be increased by introducing a minority fraction of weak interfaces at random locations within the interface network. Furthermore, the weaker are these interfaces, the greater is their toughening effect. These weak interfaces toughen the material through crack deflection and branching, nucleation of secondary cracks, and inelastic dissipation within intact interfaces. Furthermore, our findings suggest that fracture resistance-oriented material development should not aim to eliminate all weak interfaces, but rather judiciously incorporate a low fraction of them.

36 MATERIALS SCIENCE↗

Annealing effects on recombinative activity of nickel at direct silicon bonded interface

By performing capacitance transient analyses, the recombination activity at a (110)/(100) direct silicon bonded (DSB) interface contaminated with nickel diffused at different temperatures, as a model of grain boundaries in multicrystalline silicon, was studied. The trap level depth from the valence band, trap density of states, and hole capture cross section peaked at an annealing temperature of 300 °C. At temperatures ⩾400 °C, the hole capture cross section increased with temperature, but the density of states remained unchanged. Further, synchrotron-based X-ray analyses, microprobe X-ray fluorescence (μ-XRF), and X-ray absorption near edge structure (XANES) analyses were performed. The analysis results indicated that the chemical phase after the sample was annealed at 200 °C was a mixture of NiO and NiSi{sub 2}.

36 MATERIALS SCIENCE↗

Interface between astrophysical datasets and distributed database management systems (DAVID)

This is a status report on the progress of the DAVID (Distributed Access View Integrated Database Management System) project being carried out at Louisiana State University, Baton Rouge, Louisiana. The objective is to implement an interface between Astrophysical datasets and DAVID. Discussed are design details and implementation specifics between DAVID and astrophysical datasets.

Iyengar, S. S.↗

Dielectric screening and electric field control of ferromagnetism at the CaMnO 3 /CaRuO 3 interface

Control of magnetism by an applied electric field is a desirable technique for the functionalization of magnetic materials. Motivated by recent experiments, we study the electric field control of the interfacial magnetism of CaRuO 3 /CaMnO 3 (CRO/CMO) (001), a prototype interface between a non-magnetic metal and an antiferromagnetic insulator. Even without the electric field, the interfacial CMO layer acquires a ferromagnetic moment due to a spin-canted state, caused by the Anderson-Hasegawa double exchange (DEX) between the Mn moments and the leaked electrons from the CRO side. An electric field would alter the carrier density at the interface, leading to the possibility of controlling the magnetism, since DEX is sensitive to the carrier density. We study this effect quantitatively using density-functional calculations in the slab geometry. We find a text-book like dielectric screening of the electric field, which introduces polarization charges at the interfaces and the surfaces. The extra charge at the interface enhances the ferromagnetism via the DEX interaction, while away from the interface the original AFM state of the Mn layers remains unchanged. The effect could have potential application in spintronics devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Sulfide‐Based Solid Electrolyte With High Humid Air Tolerance for Long Lifespan All‐Solid‐State Sodium Batteries

Abstract Sulfide‐based superionic conductors present great promise to achieve high energy density and safety for all‐solid‐state sodium batteries (ASSSBs). However, the poor electrolyte/electrode interface compatibility and humid air stability seriously hinder their deployment in ASSSBs. Herein, a series of high‐performance Na 3‐□ Sb 1‐4x (SnWCaTi) x S 4 sulfide‐based solid electrolytes (SSEs) are reported by coupling the vacancy effect with configurational entropy, which displays an excellent interface stability against sodium metal and an extraordinary tolerance toward the moist atmosphere, even for water. The optimized electrolyte effectively inhibits the detrimental mixed ion‐electron conducting interphase formation, achieving the ultra‐stable operation of Na–Na symmetric cell up to 1000 h. Furthermore, the Na + diffusion kinetics is obviously enhanced by increasing the Na sites local anisotropy and Na vacancies. Eventually, the assembled TiS 2 //Na 5 Sn ASSSBs deliver a remarkable reversible capacity of 211.6 mAh g −1 at 0.5C with a long‐term cycling performance of 450 cycles at room temperature. More importantly, it achieves a steady running up to 100 cycles at 1C even if this electrolyte is placed in the air with a dew temperature of 13.8 °C for 30 min, the highest values in the state‐of‐the‐art sulfide‐based ASSSBs. The well‐designed SSEs open a new avenue for realizing the advanced and powerful ASSSBs.

Guo, Yayu↗