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At least 631 records · Page 35

Electronic structure and magnetic properties of zigzag blue phosphorene nanoribbons

We investigated the electronic structure and magnetism of zigzag blue phosphorene nanoribbons (ZBPNRs) using first principles density functional theory calculations by changing the widths of ZBPNRs from 1.5 to 5 nm. In addition, the effect of H and O passivation was explored as well. The ZBPNRs displayed intra-edge antiferromagnetic ground state with a semiconducting band gap of ∼0.35 eV; and this was insensitive to the edge structure relaxation effect. However, the edge magnetism of ZBPNRs disappeared with H-passivation. Moreover, the band gap of H-passivated ZBPNRs was greatly enhanced because the calculated band gap was ∼1.77 eV, and this was almost the same as that of two-dimensional blue phosphorene layer. For O-passivated ZBPNRs, we also found an intra-edge antiferromagnetic state. Besides, both unpassivated and O-passivated ZBPNRs preserved almost the same band gap. We predict that the electronic band structure and magnetic properties can be controlled by means of passivation. Moreover, the edge magnetism can be also modulated by the strain. Nonetheless, the intrinsic physical properties are size independent. This feature can be an advantage for device applications because it may not be necessary to precisely control the width of the nanoribbon.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Corrosion mechanisms for metal alloy waste forms: experiment and theory Level 4 Milestone M4FT-14LA0804024 Fuel Cycle Research & Development

This document meets Level 4 Milestone: Corrosion mechanisms for metal alloy waste forms - experiment and theory. A multiphysics model is introduces that will provide the framework for the quantitative prediction of corrosion rates of metallic waste forms incorporating the fission product Tc. The model requires a knowledge of the properties of not only the metallic waste form, but also the passive oxide films that will be generated on the waste form, and the chemistry of the metal/oxide and oxide/environment interfaces. in collaboration with experimental work, the focus of this work is on obtaining these properties from fundamental atomistic models. herein we describe the overall multiphysics model, which is based on MacDonald's point-defect model for passivity. We then present the results of detailed electronic-structure calculations for the determination of the compatibility and properties of Tc when incorporated into intermetallic oxide phases. This work is relevant to the formation of multi-component oxides on metal surfaces that will incorporate Tc, and provide a kinetic barrier to corrosion (i.e. the release of Tc to the environment). Atomistic models that build upon the electronic structure calculations are then described using the modified embedded atom method to simulate metallic dissolution, and Buckingham potentials to perform classical molecular dynamics and statics simulations of the technetium (and, later, iron-technetium) oxide phases. Electrochemical methods were then applied to provide some benchmark information of the corrosion and electrochemical properties of Technetium metal. The results indicate that published information on Tc passivity is not complete and that further investigation is warranted.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

GaAs/AlGaAs heterostructure point-contact concentrator cells

Point-contact cells fabricated in silicon have recently achieved very high efficiencies. Applying this structure to GaAs is difficult as it requires both surface passivation of the GaAs and a film of GaAs with thickness less than 10 microns. The authors propose to overcome these difficulties by (1) using AlGaAs layers grown by OMCVD to act as front- and back-surface fields in order to confine the photogenerated minority carriers away from the surfaces, and (2) using the CLEFT technology to produce thin, separated films of this structure. It has been found that much of the necessary technologies have been developed and that the primary problem remaining to be solved is localized junction formation.

Gale, R. P.↗

Passivation and Degradation of Sulfur-Treated Silicon Surfaces for Photovoltaics

Sulfur-based passivation for silicon surfaces using H2S gas is an alternative passivation method to reduce the thermal budget for Si photovoltaics. To understand the impact of the high-quality passivation and an observed passivation efficiency decrease after air exposure, we have studied the chemical surface structure by X-ray photoelectron spectroscopy (XPS), X-ray Auger electron spectroscopy (XAES), and S and Si L2,3 X-ray emission spectroscopy (XES). On the S-passivated silicon surfaces, we find the formation of S–Si bonds, in addition to some Si–O bonds. Upon air exposure, sulfur partially desorbs from the Si surface and an increased presence of Si–O and S–O bonds is observed. We identify that well-defined S–Si bonds are crucial to maintain high-quality surface passivation for Si photovoltaics, which allows further optimization of the fabrication process for S-based passivation on silicon.

Hua, Amandee↗

The nonlinear behavior of a passive zero-spring-rate suspension system

Various concepts for advanced syspension systems have been proposed for counteracting gravity loads in ground vibration testing of large space structures. Approximating the flight modes of a low-frequency flexible structure in a ground test requires a very soft suspension system. The dynamic behavior of a passive zero-spring-rate mechanism, sometimes used for such ground testing, is analyzed. This mechanism reduces the stiffness inherent in suspending a test specimen by cables. However, the mechanism is shown to be sensitive to imperfections. Imperfections can initiate nonlinear behavior which becomes more pronounced at lower operating frequencies. Furthermore, large pendular motion of the suspension system couples with the vertical motion, producing additional nonlinearity.

Woodard, Stanley E.↗

Kinematic fixtures to enable multi-material printing and rapid non-destructive inspection during two-photon lithography

Here, two-photon lithography (TPL) is a polymerization based technique that enables additive manufacturing of millimeter scale parts with submicron features. TPL equipment is often based on retrofitted optical microscopes that lack precise registration capabilities. Consequently, slow and error-prone visual alignment to fiducials is necessary if registration to pre-existing features is required. Herein, we have designed, built, and tested precise kinematic fixtures that are repeatable to within ±315 nm (3σ value) and passively register the build surface to TPL equipment with an accuracy of ±1.7 μm. This enables one to sequentially print with multiple materials by building the structures directly on top of the kinematic fixtures. In addition, the same fixtures passively register to an X-ray computed tomography (CT) system to enable non-destructive 3D inspection that is integrated with the fabrication process. These fixtures (i) provide a practical means to handle micro-scale parts during non-destructive imaging, (ii) reduce the set-up time for X-ray CT from more than an hour to less than a few minutes, and (iii) eliminate operator uncertainty from the multi-material printing and imaging process. As such, these fixtures enable new printing and imaging functionalities that are critical for high-quality additive manufacturing of multi-material polymer parts with microscale and submicron features.

42 ENGINEERING↗

Amorphous Silicon Carbide Passivating Layers to Enable Higher Processing Temperature in Crystalline Silicon Heterojunction Solar Cells

"Very efficient crystalline silicon (c-Si) solar cells have been demonstrated when thin layers of intrinsic and doped hydrogenated amorphous silicon (a-Si:H) are used for passivation and carrier selectivity in a heterojunction device. One limitation of this device structure is the (parasitic) absorption in the front passivation/collection a-Si:H layers; another is the degradation of the a-Si:H-based passivation upon temperature, limiting the post-processes to approximately 200°C thus restricting the contacting possibilities and potential tandem device fabrication. To alleviate these two limitations, we explore the potential of amorphous silicon carbide (a-SiC:H), a widely studied material in use in standard a-Si:H thin-film solar cells, which is known for its wider bandgap, increased hydrogen content and stronger hydrogen bonding compared to a-Si:H. We study the surface passivation of solar-grade textured n-type c-Si wafers for symmetrical stacks of 10-nm-thick intrinsic a-SiC:H with various carbon content followed by either p-doped or n-doped a-Si:H (referred to as i/p or i/n stacks). For both doping types, passivation (assessed through carrier lifetime measurements) is degraded by increasing the carbon content in the intrinsic a-SiC:H layer. Yet, this hierarchy is reversed after annealing at 350°C or more due to drastic passivation improvements upon annealing when an a-SiC:H layer is used. After annealing at 350°C, lifetimes of 0.4 ms and 2.0 ms are reported for i/p and i/n stacks, respectively, when using an intrinsic a-SiC:H layer with approximately 10% of carbon (initial lifetimes of 0.3 ms and 0.1 ms, respectively, corresponding to a 30% and 20-fold increase, respectively). For stacks of pure a-Si:H material the lifetimes degrade from 1.2 ms and 2.0 ms for i/p and i/n stacks, respectively, to less than 0.1 ms and 1.1 ms (12-fold and 2-fold decrease, respectively). For complete solar cells using pure a-Si:H i/p and i/n stacks, the open-circuit voltage (Voc) drops from 720 mV to 600 mV when annealing the device at 350°C. Yet, the Voc of devices using an intrinsic a-SiC:H layer with around 10% carbon content in the i/p stack is more resilient to such process, dropping from 710 mV to 690 mV. Also, irrespective of annealing, the slightly improved transparency of a-SiC:H layers allows about 1% current gain due to a better blue-light response. Active-area efficiencies above 20% are thus obtained for particular carbon content conditions, slightly higher than for devices using only a-Si:H. Even for a-SiC:H layers with bandgaps of up to 2.1 eV, good hole collection is maintained (with fill factors of 67% for devices using intrinsic a-SiC:H in the i/p stack, compared to 73% for the reference device). However, S-shaped current-voltage curves were obtained for devices using such a-SiC:H layers in the i/n stack, indicating impeded transport, which would suggest that most of the bandgap increase translates in a conduction-band offset.

14 SOLAR ENERGY↗

Sockeye Code Validation Against UNIST Heat Pipe - Poster - Internship 2025

Sockeye is an engineering level code being developed under the MOOSE framework for modeling heat pipes. A heat pipe is a sealed tube with a wick structure filled with a working fluid that transfers heat efficiently and passively via phase change of the working fluid. Heat applied to the evaporator end creates a pressure gradient which causes vapor to migrate to the condenser end where the vapor deposits its energy and condenses. Capillary force generated by the wick structure then draws the liquid back to the evaporator. A validation study was performed to compare the Sockeye code against data produced at the Ulsan National Institute of Standards and Technology for a slightly overfilled sodium heat pipe. The heat pipe was operated under natural convection cooling and a decreasing inactive length was observed. The experiment was modeled in Sockeye using the condenser pool model, the front non-condensable gas (NCG) model, and the mixture NCG model separately to reproduce the inactive length phenomenon. Also, a new capability was implemented in MOOSE to allow for conjugate heat transfer from the condenser based on the Churchill-Chu correlation for natural convection. The condenser pool model showed an increasing inactive length, demonstrating that the behavior was likely not caused by a pool of excess liquid. The front NCG model was able to show good agreement with the experiment, but it suffered convergence issues at the front. Finally, the mixture NCG model gave good results when the axial mesh was sufficiently refined. This work culminated in additions to the Sockeye documentation and a contribution to a journal article that will be published later. This poster is a summary of my work which I can take back to my university for presentation.

42 - ENGINEERING↗

Chemical passivation of InSb (100) substrates in aqueous solutions of sodium sulfide

The elemental composition and electronic structure of both native-oxide-covered InSb (100) substrates and substrates treated in aqueous solutions of sodium sulfide are analyzed by X-ray photoelectron spectroscopy. It is found that, as a result of treatment in a 1 M aqueous solution of Na{sub 2}S and subsequent annealing in vacuum at 150 Degree-Sign C, the surface layer consisting of complex antimony and indium oxides of nonstoichiometric composition is removed completely with the formation of a continuous layer of chemisorbed sulfur atoms coherently bound to indium atoms. According to atomic-force microscopy data, no etching of the host substrate material occurs during sulfide passivation. A shift (by 0.37 eV) of the In-Sb bulk photoemission towards higher binding energies is found, which indicates that the surface Fermi level shifts deeper into the conduction band.

36 MATERIALS SCIENCE↗

Mars transit vehicle thermal protection system: Issues, options, and trades

A Mars mission is characterized by different mission phases. The thermal control of cryogenic propellant in a propulsive vehicle must withstand the different mission environments. Long term cryogenic storage may be achieved by passive or active systems. Passive cryo boiloff management features will include multilayer insulation, vapor cooled shield, and low conductance structural supports and penetrations. Active boiloff management incorporates the use of a refrigeration system. Key system trade areas include active verses passive system boiloff management (with respect to safety, reliability, and cost) and propellant tank insulation optimizations. Technology requirements include refrigeration technology advancements, insulation performance during long exposure, and cryogenic fluid transfer system for mission vehicle propellant tanking during vehicle buildip in LEO.

Brown, Norman↗

Functional and Multifunctional Polymers: Materials for Smart Structures

The ultimate goal of the research in smart structures and smart materials is the development of a new generation of products/devices which will perform better than products/devices built from passive materials. There are a few examples of multilayer polymer systems which function as smart structures, e.g. a synthetic muscle which is a multilayer assembly of a poly(ethylene) layer, a gold layer, and a poly(pyrrole) layer immersed in a liquid electrolyte. Oxidation and reductions of the active pyrrole layer causes the assembly to reversibly deflect and mimic biological muscles. The drawback of such a setup is slow response times and the use of a liquid electrolyte. We have developed multifunctional polymers which will eliminate the use of a liquid electrolyte, and also because the functionalities of the polymers are within a few hundred angstroms, an improved response time to changes in the external field should be possible. Such multifunctional polymers may be classified as the futuristic 'smart materials.' These materials are composed of a number of different functionalities which work in a synergistic fashion to function as a device. The device performs on the application of an external field and such multifunctional polymers may be scientifically labeled as 'field responsive polymers.' Our group has undertaken a systematic approach to develop functional and multifunctional polymers capable of functioning as field responsive polymers. Our approach utilizes multicomponent polymer systems (block copolymers and graft copolymers), the strategy involves the preparation of block or graft copolymers where the functionalities are limited to different phases in a microphase separated system. Depending on the weight (or volume) fractions of each of the components, different microstructures are possible. And, because of the intimate contact between the functional components, an increase in the synergism between the functionalities may be observed. In this presentation, three examples of multifunctional polymers developed in our labs will be reported. The first class of multifunctional polymers are the microphase separated mixed (ionic and electronic) conducting or MIEC block copolymers. The second class being developed in our labs are the biocompatible conductive materials and the conductive fluids. The final class may be considered microwave active smart polymers.

Arnold, S.↗

Space construction engineering - A new career field

Opportunities for engineers in the design and construction of future large space structures are outlined. Possible space structures for the 1980's include a large mirror to reflect sunlight to earth for night lighting, an antenna for a personal communications system, a deep space communications relay system and a large passive radiometer to measure soil moisture. Considerations in the design of such structures include the lack of gravity, allowing structures to be built with much less supporting weight, the cost of transportation to orbit, leading to the use of aluminum or composite materials stored on reels and attached to a beam builder, and the required surface accuracy in the presence of thermal stresses. Construction factors to consider include the use of astronauts and remote manipulators in assembly, both of which have been demonstrated to be feasible.

Hagler, T.↗

Passive directional sub-ambient daytime radiative cooling

Demonstrations of passive daytime radiative cooling have primarily relied on complex and costly spectrally selective nanophotonic structures with high emissivity in the transparent atmospheric spectral window and high reflectivity in the solar spectrum. Here, we show a directional approach to passive radiative cooling that exploits the angular confinement of solar irradiation in the sky to achieve sub-ambient cooling during the day regardless of the emitter properties in the solar spectrum. We experimentally demonstrate this approach using a setup comprising a polished aluminum disk that reflects direct solar irradiation and a white infrared-transparent polyethylene convection cover that minimizes diffuse solar irradiation. Measurements performed around solar noon show a minimum temperature of 6 °C below ambient temperature and maximum cooling power of 45 W m –2 . Our passive cooling approach, realized using commonly available low-cost materials, could improve the performance of existing cooling systems and enable next-generation thermal management and refrigeration solutions.

14 SOLAR ENERGY↗

The AP1000{sup R} nuclear power plant innovative features for extended station blackout mitigation

Station Blackout (SBO) is defined as 'a condition wherein a nuclear power plant sustains a loss of all offsite electric power system concurrent with turbine trip and unavailability of all onsite emergency alternating current (AC) power system. Station blackout does not include the loss of available AC power to buses fed by station batteries through inverters or by alternate AC sources as defined in this section, nor does it assume a concurrent single failure or design basis accident...' in accordance with Reference 1. In this paper, the innovative features of the AP1000 plant design are described with their operation in the scenario of an extended station blackout event. General operation of the passive safety systems are described as well as the unique features which allow the AP1000 plant to cope for at least 7 days during station blackout. Points of emphasis will include: - Passive safety system operation during SBO - 'Fail-safe' nature of key passive safety system valves; automatically places the valve in a conservatively safe alignment even in case of multiple failures in all power supply systems, including normal AC and battery backup - Passive Spent Fuel Pool cooling and makeup water supply during SBO - Robustness of AP1000 plant due to the location of key systems, structures and components required for Safe Shutdown - Diverse means of supplying makeup water to the Passive Containment Cooling System (PCS) and the Spent Fuel Pool (SFP) through use of an engineered, safety-related piping interface and portable equipment, as well as with permanently installed onsite ancillary equipment. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

UV TO FAR-IR CATALOG OF A GALAXY SAMPLE IN NEARBY CLUSTERS: SPECTRAL ENERGY DISTRIBUTIONS AND ENVIRONMENTAL TRENDS

In this paper, we present a sample of cluster galaxies devoted to study the environmental influence on the star formation activity. This sample of galaxies inhabits in clusters showing a rich variety in their characteristics and have been observed by the SDSS-DR6 down to M{sub B} {approx} -18, and by the Galaxy Evolution Explorer AIS throughout sky regions corresponding to several megaparsecs. We assign the broadband and emission-line fluxes from ultraviolet to far-infrared to each galaxy performing an accurate spectral energy distribution for spectral fitting analysis. The clusters follow the general X-ray luminosity versus velocity dispersion trend of L{sub X} {proportional_to} {sigma}{sup 4.4}{sub c}. The analysis of the distributions of galaxy density counting up to the 5th nearest neighbor {Sigma}{sub 5} shows: (1) the virial regions and the cluster outskirts share a common range in the high density part of the distribution. This can be attributed to the presence of massive galaxy structures in the surroundings of virial regions. (2) The virial regions of massive clusters ({sigma}{sub c} > 550 km s{sup -1}) present a {Sigma}{sub 5} distribution statistically distinguishable ({approx}96%) from the corresponding distribution of low-mass clusters ({sigma}{sub c} < 550 km s{sup -1}). Both massive and low-mass clusters follow a similar density-radius trend, but the low-mass clusters avoid the high density extreme. We illustrate, with ABELL 1185, the environmental trends of galaxy populations. Maps of sky projected galaxy density show how low-luminosity star-forming galaxies appear distributed along more spread structures than their giant counterparts, whereas low-luminosity passive galaxies avoid the low-density environment. Giant passive and star-forming galaxies share rather similar sky regions with passive galaxies exhibiting more concentrated distributions.

79 ASTRONOMY AND ASTROPHYSICS↗

From material properties to multiscale modeling to improve lithium-ion energy storage safety

Energy storage using lithium-ion cells dominates consumer electronics and is rapidly becoming predominant in electric vehicles and grid-scale energy storage, but the high energy densities attained lead to the potential for release of this stored chemical energy. This article introduces some of the paths by which this energy might be unintentionally released, relating cell material properties to the physical processes associated with this potential release. The selected paths focus on the anode–electrolyte and cathode–electrolyte interactions that are of typical concern for current and near-future systems. Relevant material processes include bulk phase transformations, bulk diffusion, surface reactions, transport limitations across insulating passivation layers, and the potential for more complex material structures to enhance safety. We also discuss the development, parameterization, and application of predictive models for this energy release and give examples of the application of these models to gain further insight into the development of safer energy storage systems.

25 ENERGY STORAGE↗

Mechanisms of Water-Stimulated Mg 2+ Intercalation in Vanadium Oxide: Toward the Development of Hydrated Vanadium Oxide Cathodes for Mg Batteries

As lithium-ion batteries approach their theoretical limits for energy density, magnesium-ion batteries are emerging as a promising next-generation energy storage technology. However, progress in magnesium-ion battery research has been stymied by a lack of available high capacity cathode materials that can reversibly insert magnesium ions. Vanadium Oxide (V 2 O 5 ) has emerged as one of the more promising candidate cathode materials, owing to its high theoretical capacity, facile synthesis methods, and relatively high operating voltage. This review focuses on the outlook of hydrated V 2 O 5 structures as a high capacity cathode material for magnesium-ion batteries. In general, V 2 O 5 structures exhibit poor experimental capacity for magnesium-ion insertion due to sluggish magnesium-ion insertion kinetics and poor electronic conductivity. However, several decades ago, it was discovered that the addition of water to organic electrolytes significantly improves magnesium-ion insertion into V 2 O 5 . This review clarifies the various mechanisms that have been used to explain this observation, from charge shielding to proton insertion, and offers an alternative explanation that examines the possible role of structural hydroxyl groups on the V 2 O 5 surface. While the mechanism still needs to be further studied, this discovery fueled new research into V 2 O 5 electrodes that incorporate water directly as a structural element. The most promising of these hydrated V 2 O 5 materials, many of which incorporate conductive additives, nanostructured architectures, and thin film morphologies, are discussed. Ultimately, however, these hydrated V 2 O 5 structures still face a significant barrier to potential applications in magnesium-ion batteries. During full cell electrochemical cycling, these hydrated structures tend to leach water into the electrolyte and passivate the surface of the magnesium anode, leading to poor cycle life and low capacity retention. Recently, some promising strides have been made to remedy this problem, including the use of artificial solid electrolyte interphase layers as an anode protection scheme, but a call to action for more anode protection strategies that are compatible with trace water and magnesium metal is required.

25 ENERGY STORAGE↗