Search NASA⌕ Search

SEARCH · Search NASA

Results for “Interface state”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,477 records · Page 82

Excitation and characterization of image potential state electrons on quasi-free-standing graphene

We investigate the band structure of image potential states in quasi-free-standing graphene (QFG) monolayer islands using angle-resolved two-photon-photoemission spectroscopy. Direct probing by low-energy electron diffraction shows that QFG is formed following oxygen intercalation into the graphene-Ir(111) interface. Despite the apparent decoupling of the monolayer graphene from the Ir substrate, we find that the binding energy of the n = 1 image potential state on these QFG islands increases by 0.17 eV, as compared to the original Gr/Ir(111) interface. We use calculations based on density-functional theory to construct an empirical, one-dimensional potential that quantitatively reproduces the image potential state binding energy and links the changes in the interface structure to the shift in energy. Specifically, two factors contribute comparably to this energy shift: a deeper potential well arising from the presence of intercalated oxygen adatoms and a wider potential well associated with the increase in the graphene-Ir distance. While image potential states have not been observed previously on QFG by photoemission, our paper now demonstrates that they may be strongly excited in a well-defined QFG system produced by oxygen intercalation. Finally, this opens an opportunity for studying the surface electron dynamics in QFG systems, beyond those found in typical nonintercalated graphene-on-substrate systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Freely Suspended Smectic Filaments and the Structure of the B7 Phase of MHOBOW

Our recent discovery of the spontaneous formation of chiral domains in fluid smectic phases of achiral bow-shaped molecules opens up a wide variety of possibilities for new liquid crystal phases and phenomena. The basic, spontaneously chiral layer structure of the highest temperature fluid smectic phases, the B2 and B7, are shown. One of the most intriguing aspects of this structure is the plethora of possible phases coming from different stacking sequences of the polar ordering and tilt directions. The four possibilities of next-nearest neighbor alternation are shown. In the original material studied, NOBOW, the ground states found are antiferroelectric, either the racemic SmC(sub S)P(sub A) or the chiral SmC(sub A)P(sub A). We are currently studying MHOBOW, synthesized by D. Walba which, by virtue of its methyl hexyloxy tail has a tendency to form anticlinic layer interfaces, in the hope of finding a phase with a ferroelectric ground state, either SmC(sub A)P(sub S) or SmC(sub S)P(sub A), which can be obtained in NOBOW only by applying a field. Preliminary observations of MHO-BOW have made its study, from the point of view of understanding novel LC structures, extremely high priority. The following truly remarkable characteristics have been revealed: (i) The smectic phase grows out of the isotropic in the form of helical ribbons. The resulting planar aligned textures of focal conics with layers normal to glass plates exhibit bizarre modulations, including stripes and checker-boards. These have also been seen in other materials suggesting that this is a new phase (tentatively called B7), which is a fluid smectic with some kind of in-layer structure. (ii) It is virtually impossible to make freely suspended films of MHOBOW. Rather it makes the freely suspended filaments which preliminary x-ray scattering experiments reveal to have the nested cylinder layer structure indicated; (iii) The powder x-ray diffraction exhibits four resolution-limited smectic layering peaks, very close in layer spacing, which vary continuously with T. This is further evidence for a more complex three dimensional structure than NOBOW, which has a typical single layering reflection. (iv) The x-ray structure factor of the layering peak of the filaments is extraordinarily complex and rich. Varying in qL (the scattering vector component along the filament axis) from a double slit-like pattern to modulated layer-like patterns, as qH (the scattering vector component normal to the filament axis) is varied over the range where the four powder peaks are located. These results suggest some kind of mosaic structure, perhaps with different layer spacings corresponding to the different stacking sequences. Recent x-ray diffraction experiments show that the peaks are modulated in intensity upon translation along a filament, in domains of several hundred microns dimension. These preliminary experiments suggest that the B7 is a fluid smectic with extremely unusual and fascinating structures. Of all of the many hundreds of fluid smectic materials we have attempted to study in the freely suspended film geometry over the years, only a few have failed to form films, and none showed any great tendency to form filaments, although this clearly should be a possible freely suspended smectic LC morphology. On several occasions in the past we have intentionally tried to make filaments from a variety of smectics without success. Thus the smectic filament formation property makes the B7 phase unique. It seems quite likely that the stability of filaments is related to the in-plane structure. The filaments exhibit other interesting structural and optical features. They are birefringent with a local optic axis which is oblique and which can vary continuously along filament and which can be manipulated with an electric field applied normal to the fiber, as if the field were causing a rotation of the optic axis about the fiber axis. Rapid displacement of the ends of the fiber toward one another causes a macroscopic helixing at low T and causes thick regions to transiently appear at high T, a 1D analog of island formation on a rapidly compressed film.

Clark, N.↗

Absence of evidence for chiral Majorana modes in quantum anomalous Hall-superconductor devices

A quantum anomalous Hall (QAH) insulator coupled to an s-wave superconductor is predicted to harbor chiral Majorana modes. A recent experiment interprets the half-quantized two-terminal conductance plateau as evidence for these modes in a millimeter-size QAH-niobium hybrid device. However, non-Majorana mechanisms can also generate similar signatures, especially in disordered samples. Here, we studied similar hybrid devices with a well-controlled and transparent interface between the superconductor and the QAH insulator. When the devices are in the QAH state with well-aligned magnetization, the two-terminal conductance is always half-quantized. Our experiment provides a comprehensive understanding of the superconducting proximity effect observed in QAH-superconductor hybrid devices and shows that the half-quantized conductance plateau is unlikely to be induced by chiral Majorana fermions in samples with a highly transparent interface.

Science & Technology - Other Topics↗

Visualization Component of Vehicle Health Decision Support System

The visualization front-end of a Decision Support System (DSS) also includes an analysis engine linked to vehicle telemetry, and a database of learned models for known behaviors. Because the display is graphical rather than text-based, the summarization it provides has a greater information density on one screen for evaluation by a flight controller.This tool provides a system-level visualization of the state of a vehicle, and drill-down capability for more details and interfaces to separate analysis algorithms and sensor data streams. The system-level view is a 3D rendering of the vehicle, with sensors represented as icons, tied to appropriate positions within the vehicle body and colored to indicate sensor state (e.g., normal, warning, anomalous state, etc.). The sensor data is received via an Information Sharing Protocol (ISP) client that connects to an external server for real-time telemetry. Users can interactively pan, zoom, and rotate this 3D view, as well as select sensors for a detail plot of the associated time series data. Subsets of the plotted data can be selected and sent to an external analysis engine to either search for a similar time series in an historical database, or to detect anomalous events. The system overview and plotting capabilities are completely general in that they can be applied to any vehicle instrumented with a collection of sensors. This visualization component can interface with the ISP for data streams used by NASA s Mission Control Center at Johnson Space Center. In addition, it can connect to, and display results from, separate analysis engine components that identify anomalies or that search for past instances of similar behavior. This software supports NASA's Software, Intelligent Systems, and Modeling element in the Exploration Systems Research and Technology Program by augmenting the capability of human flight controllers to make correct decisions, thus increasing safety and reliability. It was designed specifically as a tool for NASA's flight controllers to monitor the International Space Station and a future Crew Exploration Vehicle.

Jacob, Joseph↗

Metastable Clusters and Competitive Solvation Tune Ion Pairing at Liquid Interfaces

The balance of hydrophobic and hydrophilic interactions underlies emergent phenomena in complex multicomponent chemical systems. Here, we show that a supposedly ‘non–interacting’ nonpolar phase can be used to competitively solvate amphiphilic molecules at an oil/aqueous interface. This solvation, as probed by surface specific nonlinear spectroscopy and simulations, results in a molecularly thin corrugated phase boundary featuring metastable assemblies that alter the hydrogen bonding networks of water and the apparent ‘hard/soft’ descriptors used to describe ionic interactions. We show that competitive solvation enhances amphiphile mobility, opening up otherwise energetically inaccessible complexes that transiently interact with aqueous phase ions. These transient species impact ensemble binding affinities and may represent the molecular agents responsible for aspects of ionic transport and function. In conclusion, the result of this work highlights how seemingly unrelated nonpolar interactions feedback onto aqueous phase chemical phenomena, providing a pathway to tune phase separation and self-assembly to access new reaction pathways using interfaces for a range of chemical and biological systems.

Anions↗

Recent Progress in Solid‐State Lithium Batteries through Cathode Microstructure Engineering

A high‐performance cathode is necessary to realize the great potentials of solid‐state batteries such as high energy density and long cycle life. It is also needed to validate electrolyte performance, which is lacking. Currently, cathodes for solid‐state batteries are thinner and have lower cathode active material content than their lithium‐ion battery counterpart, resulting from insufficient conductivity and limiting the battery energy density. This review article provides an overview of recent development in cathode microstructures and their impact on battery properties, including compatibility between cathode and electrolyte, cathode architecture design, interface engineering, correlation between material properties, cathode processing approaches, and performance, as well as the advanced characterization methods used to understand the above correlations . Some perspectives on future development are shared including utilizing in situ and operando characterization tools to better understand dynamic evolution of the cathode/electrolyte interface, adapting artificial intelligence and machine learning to design and optimize cathode structures. The article is aimed to promote research interest on cathode development and advance solid‐state battery technologies.

cathode engineering↗

Probing Electrochemical Mg-Ion Activity in MgCr 2– x V x O 4 Spinel Oxides

Mg migration in oxide spinels is impeded by strong affinity between divalent Mg and oxygen, suggesting a necessity of exploring new chemistry of solid lattices for functional Mg-ion electrode materials. Cationic mobility with a suitable activation energy in Cr spinels is Tn. evidenced by theoretical and experimental results, while redox potentials of V are appropriate to operate with currently limited candidates of '''c" nonaqueous electrolytes. By controlling the structure, composition, and complexity, a largely solid-solution MgCrVO 4 spinel was synthesized, which, unlike nanocornposites, can bring together the advantages of each transition metal in the lattice. The spinel was successfully synthesized by a simple solid-state reaction with minor inactive Cr- or V-rich components, which was confirmed via 25 Mg MAS NMR and high-resolution X-ray diffraction analyses. A thermally and anodically stable Mg(TPFA) 2 /triglyme electrolyte was utilized for high-temperature electrochemistry and lowering kinetic barriers at and across interfaces so as to observe intercalation behavior of Mg in the designed lattice. Multimodal characterization confirmed an apparent bulk demagnesiation from MgCrVO 4 with partial reversibility by probing evolution of the local and long-range structure as well as vanadium and chromium electronic states within the lattice. Furthermore, characterization experiments also provided a direct evidence for (de)intercalation reactions that occurred without any major competitive conversion reactions or insertion of protons into the lattice, except for the formation of a surface rock salt phase upon charge. These findings in Mg-ion activity expand opportunities to design Mg spinel oxide materials while highlighting the need to identify the origins of reversibility challenges due to, but not limited to, phase stability, particularly for the charged states, barriers at the interface, electrolyte stabilities, and desolvation phenomena, collectively hindering practical use as cathode materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Self-Stabilizing Hybrid-Fault Tolerant Synchronization Protocol

In this report we present a strategy for solving the Byzantine general problem for self-stabilizing a fully connected network from an arbitrary state and in the presence of any number of faults with various severities including any number of arbitrary (Byzantine) faulty nodes. Our solution applies to realizable systems, while allowing for differences in the network elements, provided that the number of arbitrary faults is not more than a third of the network size. The only constraint on the behavior of a node is that the interactions with other nodes are restricted to defined links and interfaces. Our solution does not rely on assumptions about the initial state of the system and no central clock nor centrally generated signal, pulse, or message is used. Nodes are anonymous, i.e., they do not have unique identities. We also present a mechanical verification of a proposed protocol. A bounded model of the protocol is verified using the Symbolic Model Verifier (SMV). The model checking effort is focused on verifying correctness of the bounded model of the protocol as well as confirming claims of determinism and linear convergence with respect to the self-stabilization period. We believe that our proposed solution solves the general case of the clock synchronization problem.

Malekpour, Mahyar R.↗

Chemist: A Domain-Specific Language by Chemists for Chemists

Managing the complexity of quantum chemistry (QC) software is key to ensuring it remains accessible, maintainable, and reusable. Noticeably missing from the QC ecosystem are modules targeting bottleneck routines. Here we argue that this is likely due to the difficulty in defining interfaces for such modules. To that end, we introduce the open-source, publicly available Chemist library https://github.com/NWChemEx/Chemist. Chemist is a domain-specific language targeting the QC domain. Chemist has been developed focusing on performance and user-friendliness. Using Chemist, QC tasks are defined using familiar domain concepts such as molecules, wave functions, and operators. The domain objects are hierarchical to ensure a systematic encapsulation of information. Key features of Chemist include: extensibility, the ability to alias existing data, and the ability to succinctly define many common QC tasks. The usefulness of Chemist is demonstrated by discussing the interface of NWChemEx’s Fock build module and by showcasing a proof-of-concept self-consistent field algorithm containing uncertainty propagation.

Algorithms↗

The effect of Ta interface on the crystallization of amorphous phase change material thin films

The crystallization of amorphous GeTe and Ge{sub 2}Sb{sub 2}Te{sub 5} phase change material films, with thickness between 10 and 100 nm, sandwiched between either Ta or SiO{sub 2} layers, was investigated by optical reflectivity. Ta cladding layers were found to increase the crystallization temperature, even for films as thick as 100 nm. X-Ray diffraction investigations of crystallized GeTe films showed a very weak texture in Ta cladded films, in contrast with the strong texture observed for SiO{sub 2} cladding layers. This study shows that crystallization mechanism of phase change materials can be highly impacted by interface effects, even for relatively thick films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Li + Defects in a Solid-State Li Ion Battery: Theoretical Insights with a Li 3 OCl Electrolyte

In a solid-state Li ion battery, the solid-state electrolyte exits principally in regions of high externally applied potentials, and this varies rapidly at the interfaces with electrodes due to the formation of electrochemical double layers. Here, we investigate the implications of these for a model solid-state Li ion battery Li|Li 3 OCl|C, where C is simply a metallic intercalation cathode. We use DFT to calculate the potential dependence of the formation energies of the Li + charge carriers in superionic Li 3 OCl. We find that Li+ vacancies are the dominant species at the cathode while Li+ interstitials dominate at the anode. With typical Mg aliovalent doping of Li 3 OCl, Li + vacancies dominate the bulk of the electrolyte as well, with freely mobile vacancies only ~ 10 -4 of the Mg doping density at room temperature. We study the repulsive interaction between Li+ vacancies and find that this is extremely short range, typically only one lattice constant due to local structural relaxation around the vacancy and this is significantly shorter than pure electrostatic screening. We model a Li 3 OCl- cathode interface by treating the cathode as a nearly ideal metal using a polarizable continuum model with an ε r = 1000. There is a large interface segregation free energy of ~ - 1 eV per Li + vacancy. Combined with the short range for repulsive interactions of the vacancies, this means that very large vacancy concentrations will build up in a single layer of Li 3 OCl at the cathode interface to form a compact double layer. The calculated potential drop across the interface is ~ 3 V for a nearly full concentration of vacancies at the surface. This suggests that nearly all the cathode potential drop in Li 3 OCl occurs at the Helmholtz plane rather than in a diffuse space-charge region. We suggest that the conclusions found here will be general to other superionic conductors as well.

25 ENERGY STORAGE↗

An experimental investigation of compressor stall using an on-line distortion indicator and signal conditioner

The relation of the steady-state and dynamic distortions and the stall margin of a J85-13 turbojet engine was investigated. A distortion indicator capable of computing two distortion indices was used. A special purpose signal conditioner was also used as an interface between transducer signals and distortion indicator. A good correlation of steady-state distortion and stall margin was established. The prediction of stall by using the indices as instantaneous distortion indicators was not successful. A sensitivity factor that related the loss of stall margin to the turbulence level was found.

Costakis, W. G.↗

Large-scale atomistic studies of sliding friction in polycrystalline aluminum interfaces

In this work, we discuss large-scale non-equilibrium molecular dynamics (NEMD) simulations of ductile metal sliding comprising up to 1.8 × 10 9 atoms over time scales of 100 ns. The results of these simulations have identified a variety of physical mechanisms that are important in determining the steady-state frictional force for a wide range of velocities at compressed metal–metal interfaces. These include grain growth and refinement, the evolution of large plastic strains and strain rates, material mixing, and melting. These phenomena can be included in a strain, strain rate, and grain size model that gives good agreement with the NEMD simulations and can be applied to macroscopic continua.

74 ATOMIC AND MOLECULAR PHYSICS↗

Anisotropy of Seebeck coefficient in Si/Ge composite quantum dots

In this report, Si{sub 5}Ge{sub 5} alloy and Si/Ge composite quantum dots (CQDs) layers were grown on Si substrates. Seebeck coefficient (S) of Si and Ge wafers, as well as these two samples, were patterned and measured from 60 to 180 °C in [110] and [010] directions. For Si, Ge, and Si{sub 5}Ge{sub 5}, the S of each is a constant in this temperature range. However, the S of the CQDs at 60–80 °C is anomalous and much higher than the others. The behavior of the voltage difference is linear to the temperature difference even as large as 50 °C, except for CQDs at 60–80 °C. This result indicates that a narrow distribution of carriers energy with a sharp change in density of state near Fermi-level and selective carrier scattering in the miniband at Si/Ge interface make the discrepancy of charge transport enhanced. The CQDs can be a good candidate for temperature sensing and thermoelectric applications due to their high S and low thermal conductivity near room temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

First-principles study of twin grain boundaries in epitaxial BaSi{sub 2} on Si(111)

Epitaxial films of BaSi{sub 2} on Si(111) for solar cell applications possess three epitaxial variants and exhibit a minority carrier diffusion length (ca. 9.4 μm) much larger than the domain size (ca. 0.2 μm); thus, the domain boundaries (DBs) between the variants do not act as carrier recombination centers. In this work, transmission electron microscopy (TEM) was used to observe the atomic arrangements around the DBs in BaSi{sub 2} epitaxial films on Si(111), and the most stable atomic configuration was determined by first-principles calculations based on density functional theory to provide possible interface models. Bright-field TEM along the a-axis of BaSi{sub 2} revealed that each DB was a twin boundary between two different epitaxial variants, and that Ba{sup (II)} atoms form hexagons containing central Ba{sup (I)} atoms in both the bulk and DB regions. Four possible interface models containing Ba{sup (I)}-atom interface layers were constructed, each consistent with TEM observations and distinguished by the relationship between the Si tetrahedron arrays in the two domains adjacent across the interface. This study assessed the structural relaxation of initial interface models constructed from surface slabs terminated by Ba{sup (I)} atoms or from zigzag surface slabs terminated by Si tetrahedra and Ba{sup (II)} atoms. In these models, the interactions or relative positions between Si tetrahedra appear to dominate the relaxation behavior and DB energies. One of the four interface models whose relationship between first-neighboring Si tetrahedra across the interface was the same as that in the bulk was particularly stable, with a DB energy of 95 mJ/m{sup 2}. There were no significant differences in the partial densities of states and band gaps between the bulk and DB regions, and it was therefore concluded that such DBs do not affect the minority carrier properties of BaSi{sub 2}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Development of bulk-type all-solid-state lithium-sulfur battery using LiBH{sub 4} electrolyte

Stable battery operation of a bulk-type all-solid-state lithium-sulfur battery was demonstrated by using a LiBH{sub 4} electrolyte. The electrochemical activity of insulating elemental sulfur as the positive electrode was enhanced by the mutual dispersion of elemental sulfur and carbon in the composite powders. Subsequently, a tight interface between the sulfur-carbon composite and the LiBH{sub 4} powders was manifested only by cold-pressing owing to the highly deformable nature of the LiBH{sub 4} electrolyte. The high reducing ability of LiBH{sub 4} allows using the use of a Li negative electrode that enhances the energy density. The results demonstrate the interface modification of insulating sulfur and the architecture of an all-solid-state Li-S battery configuration with high energy density.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Insight into spin transport in oxide heterostructures from interface-resolved magnetic mapping

At interfaces between complex oxides, electronic, orbital and magnetic reconstructions may produce states of matter absent from the materials involved, offering novel possibilities for electronic and spintronic devices. Here we show that magnetic reconstruction has a strong influence on the interfacial spin selectivity, a key parameter controlling spin transport in magnetic tunnel junctions. In epitaxial heterostructures combining layers of antiferromagnetic LaFeO 3 (LFO) and ferromagnetic La 0.7 Sr 0.3 MnO 3 (LSMO), we find that a net magnetic moment is induced in the first few unit planes of LFO near the interface with LSMO. Using X-ray photoemission electron microscopy, we show that the ferromagnetic domain structure of the manganite electrodes is imprinted into the antiferromagnetic tunnel barrier, endowing it with spin selectivity. Finally, we find that the spin arrangement resulting from coexisting ferromagnetic and antiferromagnetic interactions strongly influences the tunnel magnetoresistance of LSMO/LFO/LSMO junctions through competing spin-polarization and spin-filtering effects.

36 MATERIALS SCIENCE↗

Steady-State Cycle Deck Launcher Developed for Numerical Propulsion System Simulation

One of the objectives of NASA's High Performance Computing and Communications Program's (HPCCP) Numerical Propulsion System Simulation (NPSS) is to reduce the time and cost of generating aerothermal numerical representations of engines, called customer decks. These customer decks, which are delivered to airframe companies by various U.S. engine companies, numerically characterize an engine's performance as defined by the particular U.S. airframe manufacturer. Until recently, all numerical models were provided with a Fortran-compatible interface in compliance with the Society of Automotive Engineers (SAE) document AS681F, and data communication was performed via a standard, labeled common structure in compliance with AS681F. Recently, the SAE committee began to develop a new standard: AS681G. AS681G addresses multiple language requirements for customer decks along with alternative data communication techniques. Along with the SAE committee, the NPSS Steady-State Cycle Deck project team developed a standard Application Program Interface (API) supported by a graphical user interface. This work will result in Aerospace Recommended Practice 4868 (ARP4868). The Steady-State Cycle Deck work was validated against the Energy Efficient Engine customer deck, which is publicly available. The Energy Efficient Engine wrapper was used not only to validate ARP4868 but also to demonstrate how to wrap an existing customer deck. The graphical user interface for the Steady-State Cycle Deck facilitates the use of the new standard and makes it easier to design and analyze a customer deck. This software was developed following I. Jacobson's Object-Oriented Design methodology and is implemented in C++. The AS681G standard will establish a common generic interface for U.S. engine companies and airframe manufacturers. This will lead to more accurate cycle models, quicker model generation, and faster validation leading to specifications. The standard will facilitate cooperative work between industry and NASA. The NPSS Steady-State Cycle Deck team released a batch version of the Steady-State Cycle Deck in March 1996. Version 1.1 was released in June 1996. During fiscal 1997, NPSS accepted enhancements and modifications to the Steady-State Cycle Deck launcher. Consistent with NPSS' commercialization plan, these modifications will be done by a third party that can provide long-term software support.

VanDrei, Donald E.↗