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At least 883 records · Page 49

Finite-size correction for slab supercell calculations of materials with spontaneous polarization

Abstract The repeated slab approach has become a de facto standard to accurately describe surface properties of materials by density functional theory calculations with periodic boundary conditions. For materials exhibiting spontaneous polarization, we show that the conventional scheme of passivation with pseudo hydrogen is unable to realize a charge-neutral surface. The presence of a net surface charge induces via Gauss’s law a macroscopic electric field through the slab and results in poor size convergence with respect to the thickness of the slab. We propose a modified passivation method that accounts for the effect of spontaneous polarization, describes the correct bulk limits and boosts convergence with respect to slab thickness. The robustness, reliability, and superior convergence of energetics and electronic structure achieved by the proposed method are demonstrated using the example of polar ZnO surfaces.

Chemistry↗

Descriptor-Based Analysis of Atomic Layer Deposition Mechanisms on Spinel LiMn 2 O 4 Lithium-Ion Battery Cathodes

Protective coatings have been shown to effectively suppress Mn ion dissolution from the spinel LiMn 2 O 4 lithium-ion battery cathode by stabilizing the surface against undesired side reactions with the electrolyte. In spite of extensive study, however, there remains a lack of atomic-scale understanding of how such coatings are deposited, and no molecular-level descriptor to predict trends in deposition mechanisms has been identified. We have recently shown that Al 2 O 3 coatings grown by atomic layer deposition (ALD) with alternating trimethylaluminum (TMA) and water exposures exhibit submonolayer growth because of precursor decomposition on the lithium manganate spinel (LMO) surface during early ALD pulses. In the present work, we elucidate the underlying mechanisms of this Al 2 O 3 ALD process using density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) experiments, and we introduce a generalized descriptor-based framework to understand the resulting trends across a spectrum of surface structures and functionalities. We demonstrate that all decomposition products, including CH 3 -aluminum adducts and dissociated CH 3 groups, are Lewis bases and are coordinated to oxygen atoms on the LMO surface, leading to charge transfer to Lewis acidic Mn 3d states. Inert-transfer XPS supports these theoretical predictions, showing an increase in near-surface Mn 3+ content following TMA exposure and shifts in C is spectra consistent with C-O bond formation. We extend the DFT studies to various low- and high-index LMO surface facets, as a proxy for tuning the Lewis acid-base interactions between surface-bound CH 3 * and near-surface Mn ions. The thermochemistry for TMA reactions on these chemically distinct LMO surfaces demonstrates that ALD is structure-sensitive and that there is higher reactivity for TMA decomposition and Al 2 O 3 nucleation near LMO steps and defects. Motivated by the Lewis basic character of the decomposition products, we introduce the oxygen vacancy formation energy as a descriptor for decomposition energetics, and we demonstrate that all energetics are correlated to this quantity through the number of electrons that are transferred along the reaction coordinate. Finally, based on these findings, we hypothesize that improved electrochemical cycling with only 1-2 ALD cycles may be due to selective passivation of defect sites on the LMO surface that are more susceptible to Mn dissolution, and we suggest that similar descriptor-based analyses could be useful for the study of other ALD coatings on oxide substrates.

25 ENERGY STORAGE↗

Dynamic Ligand Surface Chemistry of Excited PbS Quantum Dots

The ligand shell around colloidal quantum dots mediates the electron and energy transfer processes that underpin their use in optoelectronic and photocatalytic applications. In this work, we show that the surface chemistry of carboxylate anchoring groups of oleate ligands passivating PbS quantum dots undergoes significant changes when the quantum dots are excited to their excitonic states. Additionally, we directly probe the changes of surface chemistry using time-resolved mid-infrared spectroscopy that records the evolution of the vibrational frequencies of carboxylate groups following excitation of the electronic states. The data reveal a reduction of the Pb-O coordination of carboxylate anchoring groups to lead atoms at the quantum dot surfaces. The dynamic surface chemistry of the ligands may increase their surface mobility in the excited state and enhance the ability of molecular species to penetrate the ligand shell to undergo energy and charge transfer processes that depend sensitively on distance.

36 MATERIALS SCIENCE↗

Deriving Soil Moisture with the Combined L-Band Radar and Radiometer Measurements

In this study, we develop a combined active/passive technique to estimate surface soil moisture with the focus on the short vegetated surfaces. We first simulated a database for both active and passive signals under SMAP s sensor configurations using the radiative transfer model with a wide range of conditions for surface soil moisture, roughness and vegetation properties that we considered as the random orientated disks and cylinders. Using this database, we developed 1) the techniques to estimate surface backscattering and emission components and 2) the technique to estimate soil moisture with the estimated surface backscattering and emission components. We will demonstrate these techniques with the model simulated data and its validation with the airborne PALS image data from the soil moisture SGP 99 and SMEX 02 experiments.

Shi, Jiancheng↗

Nimbus 7 SMMR precipitation observations calibrated against surface radar during TAMEX

This paper compares recent (Petty and Katsaros, 1990) satellite passive microwave observations of tropical cloud clusters over the South China Sea, using the 37-GHz channels of the Nimbus-7 SMMR, to the surface digital radar observations of oceanic precipitation during the Taiwan Area Mesoscale Experiment (TAMEX) conducted in May and June, 1987 (Kuo and Chen, 1990). The data confirm the existence of useful statistical relationships between surface rainfall parameters and satellite microwave observations. It is suggested that the approach applied in this study can be expanded to include other microwave frequencies (for example, the 19- and 85-GHz channels of the SSM/I)

Petty, Grant W.↗

Planetary benchmarks

Design criteria and technology requirements for a system of radar reference devices to be fixed to the surfaces of the inner planets are discussed. Offshoot applications include the use of radar corner reflectors as landing beacons on the planetary surfaces and some deep space applications that may yield a greatly enhanced knowledge of the gravitational and electromagnetic structure of the solar system. Passive retroreflectors with dimensions of about 4 meters and weighing about 10 kg are feasible for use with orbiting radar at Venus and Mars. Earth-based observation of passive reflectors, however, would require very large and complex structures to be delivered to the surfaces. For Earth-based measurements, surface transponders offer a distinct advantage in accuracy over passive reflectors. A conceptual design for a high temperature transponder is presented. The design appears feasible for the Venus surface using existing electronics and power components.

Uphoff, C.↗

Retrieval of Ocean Surface Windspeed and Rainrate from the Hurricane Imaging Radiometer (HIRAD) Brightness Temperature Observations

The Hurricane Imaging Radiometer (HIRAD) is a new airborne synthetic aperture passive microwave radiometer capable of wide swath imaging of the ocean surface wind speed under heavy precipitation e.g. in tropical cyclones. It uses interferometric signal processing to produce upwelling brightness temperature (Tb) images at its four operating frequencies 4, 5, 6 and 6.6 GHz [1,2]. HIRAD participated in NASA s Genesis and Rapid Intensification Processes (GRIP) mission during 2010 as its first science field campaign. It produced Tb images with ~70 km swath width and 3 km resolution from a ~ 20 km altitude. From this, ocean surface wind speed and column averaged atmospheric liquid water content can be retrieved across the swath. The column averaged liquid water then could be related to an average rain rate. The retrieval algorithm (and the HIRAD instrument itself) is a direct descendant of the nadir-only Stepped Frequency Microwave Radiometer that is used operationally by the NOAA Hurricane Research Division to monitor tropical cyclones [3,4]. However, due to HIRAD s slant viewing geometry (compared to nadir viewing SFMR) a major modification is required in the algorithm. Results based on the modified algorithm from the GRIP campaign will be presented in the paper.

Biswas, Sayak K.↗

In situ XRF and gamma ray spectrometer for Mars sample return mission

A combined in situ X-ray fluorescence (XRF) and passive gamma ray spectrometer instrument is proposed for the chemical elemental analysis of various Martian surfaces and samples. The combined instrument can be carried on board a rover. The passive gamma ray or the neutron excited gamma ray system would be used to determine the elemental composition of the Martian surface while the rover is in motion. The XRF system would be used to perform analysis either on the Martian surface or on collected samples when the rover is stationary. The latter function is important both in cataloging the collected samples and in the selection of samples to be returned to earth. For both systems, data accumulation time would be on the order of 30 minutes. No sample preparation would be necessary.

Lo, I. Yin↗

Windsat Validation Using Seawinds, Windrad and POLSCAT Measurements

Global mapping of near surface ocean wind vectors is crucial for many oceanographic and atmospheric studies. The US Navy together with the National Polar Orbiting Environmental Satellite System (NPOESS) launched the Windsat with multi-frequency polarimetric radiometers in January 2003 to demonstrate the passive polarimetry for large spatial coverage of ocean surface wind vector measurements from space. We derived the geophysical model function (GMF) for Windsat polarimetric brightness temperature measurements using six months of matchup dataset. The Windsat GMF was compared with the aircraft radiometer and radar measurements and the SeaWinds scatterometer winds with good agreement up to about 20 m/s wind speed.

scatterometer↗

Feasibility of Passive Cryogenic Cooling for Solar Powered Outer Planetary Missions

Spacescience instruments with cooled detectors require innovative thermal cooling solutions to meet science objectives. Detector sensitivity increases with decreasing temperature and low optics temperatures are often needed to reduce background photon noise. As the detector spectral range coverage increases from the visible to far infrared also requires lower detector temperatures. Increasing demands on detector performance lead to larger format detectors and higher refresh rates resulting in significant increases in power dissipation. Passive coolers rely on emissive power of radiating surfaces to reject heat to space. As the operating temperature requirements of detectors and optics decreases, the ability to reject heat to space becomes increasingly more difficult. Reducing both cooler internal parasitic and external environmental heat loads and maximizing the passive cooler field of view to space will enhance performance. While instrument heat loads and passive cooler parasitic heat loads are controlled by instrument designers, the external environmental heat loads and cooler views to space are governed by spacecraft and mission designers. Solar powered planetary missions require large arrays to generate sufficient power for spacecraft subsystems and payloads. Two or more solar array wings with cell coverage of the order of 40-80 m2 are often needed to generate sufficient power at 3-6 AU. These large arrays are typically symmetrically configured and can extend tens of meters. The arrays along with spacecraft attitude requirements near the target planetary bodies pose significant challenges for passive cooling at large AU. It is very difficult to provide a clear field of view to space for the cooler with large articulating arrays while keeping solar loads from impinging the cooler and meeting the spacecraft attitude science pointing requirements. This is counter intuitive because of the decreasing solar flux and colder planetary body temperatures at large AU. This paper presents the challenges and opportunities of passive cryogenic cooling versus active cooling for solar powered planetary missions.

Rodriguez, Jose I.↗

Discrete range clustering using Monte Carlo methods

For automatic obstacle avoidance guidance during rotorcraft low altitude flight, a reliable model of the nearby environment is needed. Such a model may be constructed by applying surface fitting techniques to the dense range map obtained by active sensing using radars. However, for covertness, passive sensing techniques using electro-optic sensors are desirable. As opposed to the dense range map obtained via active sensing, passive sensing algorithms produce reliable range at sparse locations, and therefore, surface fitting techniques to fill the gaps in the range measurement are not directly applicable. Both for automatic guidance and as a display for aiding the pilot, these discrete ranges need to be grouped into sets which correspond to objects in the nearby environment. The focus of this paper is on using Monte Carlo methods for clustering range points into meaningful groups. One of the aims of the paper is to explore whether simulated annealing methods offer significant advantage over the basic Monte Carlo method for this class of problems. We compare three different approaches and present application results of these algorithms to a laboratory image sequence and a helicopter flight sequence.

Chatterji, G. B.↗

Simple Fabry-Perot based Instrument for Surface Pressure Sensing from Space

Mitchel and O'Brien observed in 1989 that a passive satellite measurement using the oxygen A band could exhibit a precision of better than 1% when used to make a surface pressure measurement. I will present a design and performance simulation for a Fabry-Perot interferometer based instrument which should exceed this level of performance. The design is small, inexpensive, and rugged. Preliminary results from a laboratory prototype of the instrument will be presented.

Heaps, William S.↗

Strategies for preparing and analyzing thin passive films with atom probe tomography

Atom probe tomography provides a unique, three-dimensional map of elemental and isotopic distributions over a wide range of materials with near-atomic scale resolution and is particularly strong at analyzing buried interfaces within materials. However, it is much more difficult to apply atom probe to the analysis of nanoscale surface films, such as those formed during alloy passivation, where unique challenges persist for sample preparation and data collection. Here, we present sample preparation strategies involving the deposition of a < 100 nm capping layer that enables reliable characterization of thin passive films approximately 2–5 nm thick formed on binary and multi-principal element alloys via atom probe tomography. Several capping layer materials (Pt, Ti, Ni/Cr bi-layer) and deposition methods are contrasted. Our results indicate a sputtered Ni/Cr bi-layer enables the characterization of the entire passive film and concentration profiles that can easily be interpreted to clearly distinguish base alloy/passive film/capping layer interfaces. Lastly, we highlight ongoing challenges and opportunities for this experimental approach.

Kautz, Elizabeth J. [University of Florida]↗

4-Vinyl-1,3-Dioxolane-2-One as an Additive for Li-Ion Cells

Electrolyte additive 4-vinyl-1,3-dioxolane-2-one has been found to be promising for rechargeable lithium-ion electrochemical cells. This and other additives, along with advanced electrolytes comprising solutions of LiPF6 in various mixtures of carbonate solvents, have been investigated in a continuing effort to improve the performances of rechargeable lithium-ion electrochemical cells, especially at low temperatures. In contrast to work by other researchers who have investigated the use of this additive to improve the high-temperature resilience of Li-ion cells, the current work involves the incorporation of 4-vinyl-1,3-dioxolane-2-one into quaternary carbonate electrolyte mixtures, previously optimized for low-temperature applications, resulting in improved low-temperature performance. The benefit afforded by 4-vinyl-1,3- dioxolane-2-one can be better understood in the light of relevant information from a number of prior NASA Tech Briefs articles about electrolytes and additives for such cells. To recapitulate: The loss of performance with decreasing temperature is attributable largely to a decrease of ionic conductivity and the increase in viscosity of the electrolyte. What is needed to extend the lower limit of operating temperature is a stable electrolyte solution with relatively small lowtemperature viscosity, a large electric permittivity, adequate coordination behavior, and appropriate ranges of solubilities of liquid and salt constituents. Whether the anode is made of graphitic or non-graphitic carbon, a film on the surface of the anode acts as a solid/electrolyte interface (SEI), the nature of which is critical to low-temperature performance. Desirably, the surface film should exert a chemically protective (passivating) effect on both the anode and the electrolyte, yet should remain conductive to lithium ions to facilitate intercalation and de-intercalation of the ions into and out of the carbon during discharging and charging, respectively. The additives investigated previously include alkyl pyrocarbonates. Those additives help to improve low-temperature performances by giving rise to the formation of SEIs having desired properties. The formation of the SEIs is believed to be facilitated by products (e.g., CO2) of the decomposition of these additives. These decomposition products are believed to react to form Li2CO3-based films on the carbon electrodes. The present additive, 4-vinyl-1,3-dioxolane-2-one, also helps to improve lowtemperature performance by contributing to the formation of SEIs having desired properties, but probably in a different manner: It is believed that, as part of the decomposition process, the compound polymerizes on the surfaces of carbon electrodes.

Smart, Marshall↗

Orbiting passive microwave sensor simulation applied to soil moisture estimation

A sensor/scene simulation program was developed and used to determine the effects of scene heterogeneity, resolution, frequency, look angle, and surface and temperature relations on the performance of a spaceborne passive microwave system designed to estimate soil water information. The ground scene is based on classified LANDSAT images which provide realistic ground classes, as well as geometries. It was determined that the average sensitivity of antenna temperature to soil moisture improves as the antenna footprint size increased. Also, the precision (or variability) of the sensitivity changes as a function of resolution.

Newton, R. W.↗

AOI [1]: Passive Wireless Sensor Systems Fabricated by Direct-Writing for Temperature and Health Monitoring of Energy Systems in Harsh-Environments (Final Report)

Researchers at West Virginia University (WVU) propose to demonstrate a wireless, high-temperature sensor system for monitoring the temperature and health of energy-system components. The active sensor and electronics for wireless communication will be composed entirely of an electroceramic materials (conductive ceramics) which are capable of withstanding the harsh-environments required for fossil energy-based technologies. This work will focus primarily on the fabrication and testing of temperature (thermocouples and thermistors) and health (strain/stress and crack propagation sensors) that function at extreme temperatures (up to 700-1700ºC). The electronics will accompany the high-temperature sensor, which will include a passive wireless communication circuit that allows the transmission of the data based on the LCR resonance principle to a near-by reader antenna. This passive transmission of data will reduce the need for interconnect wires near the active, and possibly rotating, energy-system component. The research will include process development to permit the 2D/3D direct-writing of the entire sensor and communication circuit onto the energy-system component. The direct-writing will be facilitated by using silicon-based polymer-derived precursors to form the high-temperature, stable electroceramic compositions. In addition, methods for direct-writing the circuit onto a fugitive carrier substrate will be completed, which will permit a “peel-and-stick”-like transfer of the sensor circuit to the energy-system component. This feature will allow the economical and precise placement of the sensor circuit onto components of various shapes and locations, without altering the geometry and active features of the manufactured component, or the removal (or decommissioning) of the component for installation. The proposed work will be directed at the following areas: 1) Investigation of phase formation, sintering/grain growth, and electrical properties of polymer-derived electroceramic composites; 2) Definition of processes to direct-write through ink-jet and robo-casting the polymer-derived electroceramic composites onto oxide and polymer surfaces; 3) Development of methods to form monolithic "peel-and-stick" preforms that will efficiently transfer the sensor circuit to ceramic surfaces after thermal treatment; 4) Design of passive wireless LCR circuits and receiver (reader) antennas for communication and testing at high temperatures; 5) Investigation of the passive wireless sensor system developed (and method of transferring sensor system) for temperature and stress/strain measurements on a SOFC repeat unit and a singular gas turbine blade prototype as example applications.

01 COAL, LIGNITE, AND PEAT↗

Silicon MINP solar cells

The MINP solar cell concept refers to a cell structure designed to be a base region dominated device. Thus, it is desirable that recombination losses are reduced to the point that they occur only in the base region. The most unique feature of the MINP cell design is that a tunneling contact is utilized for the metallic contact on the front surface. The areas under the collector grid and bus bar are passivated by a thin oxide of tunneling thickness. Efforts must also be taken to minimize recombination at the surface between grid lines, at the junction periphery and within the emitter. Results of both theoretical and experimental studies of silicon MINP cells are given. Performance calculations are described which give expected efficiencies as a function of base resistivity and junction depth. Fabrication and characterization of cells are discussed which are based on 0.2 ohm-cm substrates, diffused emitters on the order of 0.15 to 0.20 microns deep, and with Mg MIS collector grids. A total area AM 1 efficiency of 16.8% was achieved. Detailed analyses of photocurrent and current loss mechanisms are presented and utilized to discuss future directions of research. Finally, results reported by other workers are discussed.

Olsen, L. C.↗

Simulation of etch pit formation through active sites in carbon fiber micro-structures

Erosion of carbon due to oxidation does not occur uniformly but through localized etch pit formation as a result of active surface sites. In this work we demonstrate a newly developed capability to capture pitting of carbon fiber microstructures such as FiberForm, which is commonly used as the base material for NASA’s spacecraft ablative thermal protection systems (TPS). The simulations are performed at the meso-scale in order to capture the pit formation and growth using direct simulation Monte Carlo (DSMC), specifically using the Stochastic PArallel Rarefied-gas Time-accurate Analyzer (SPARTA) code. Legacy and latest models both assume uniform reactivity of carbon surface sites with oxygen even at the meso-scale level. However, in reality the carbon surface has locally different reaction rates due to the presence of defects at the atomic scale. The defective nature of these sites enhances their reactivity with atmospheric gases compared to the non-defective sites (2-3 orders of magnitude) and are termed as “active sites”. Thus, these sites tend to be the first to react and eventually get removed through the formation of gasses such as CO, CO2, and CN. Their removal results in all the neighboring atoms becoming defective, thus leading to chain reaction of localized carbon removal and formation of etch pits. Capturing the formation of pits during the ablation simulation of carbon micro-structures is critical to predicting their structural failure. Recently a detailed surface chemistry framework was developed in SPARTA, capable of incorporating various reaction mechanisms such as adsorption, desorption, Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) mechanisms. We have implemented the capability of a single surface having multiple site sets with different reactivities within this framework. We have used this feature to model the presence of active sites on carbon surfaces, whose reactivity is orders of magnitude higher than that of the passive sites due to the presence of defects. The active site fraction is a property of surface elements within SPARTA and is directly proportional to the local reactivity of each surface element. By introducing an initial distribution of the active site fraction across the carbon surface and propagating it in a manner that mimics the evolution of real reacting carbon surfaces, we can capture the formation and growth of etch pits as a result of surface consumption reactions such as oxidation.

DSMC↗