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At least 991 records · Page 55

Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

Time-resolved diffuse scattering experiments have gained increasing attention due to their potential to reveal nonequilibrium dynamics of crystal lattice vibrations with full momentum resolution. Although progress has been made in interpreting experimental data on the basis of one-phonon scattering, understanding the role of individual phonons can be sometimes hindered by multiphonon excitations. In Ref. [M. Zacharias, H. Seiler, F. Caruso, D. Zahn, F. Giustino, P. C. Kelires, and R. Ernstorfer, Phys. Rev. Lett. 127, 207401 (2021)], we have introduced a rigorous approach for the calculation of the all-phonon inelastic scattering intensity of solids from first-principles. In the present work, we describe our implementation in detail and show that multiphonon interactions are captured efficiently by exploiting translational and time-reversal symmetries of the crystal. We demonstrate its predictive power by calculating the scattering patterns of monolayer molybdenum disulfide (MoS 2 ), bulk MoS 2 , and black phosphorus (bP), and we obtain excellent agreement with our measurements of thermal electron diffuse scattering. Remarkably, our results show that multiphonon excitations dominate in bP across multiple Brillouin zones, while in MoS 2 they play a less pronounced role. We expand our analysis for each system and examine the effect of individual atomic and interatomic vibrational motion on the diffuse scattering signals. We further demonstrate the high-throughput capability of our approach by reporting all-phonon scattering maps of two-dimensional MoSe 2 , WSe 2 , WS 2 , graphene, and CdI 2 , rationalizing in each case the effect of multiphonon processes. As a side point, we show that the special displacement method reproduces the thermally distorted configuration that generates precisely the all-phonon diffuse pattern. In conclusion, the present methodology opens the way for systematic calculations of the scattering intensity in crystals and the accurate interpretation of static and time-resolved inelastic scattering experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Lithium Ion Cathode Materials Prepared Using Glycerol as Solvent and Reactant

Two different types of cathode materials were prepared using glycerol as a solvent and reactant. The LiMn1/3Ni1/3Co1/3O2 layered oxide cathode material was successfully synthesized with a shorter time of heat treatment of 8hr at 900°C. An appreciated capacity retention of 83.7% after 100 cycles with an initial discharge capacity of 177.1 mAh/g at 0.1C (discharge rate) has been achieved. Another cathode material with the formula of Li1.2 Mn0.51Ni0.145+xCo0.145-xO2 (x=0 (LR2), 0.0725 (LR1)), as a Li-rich cathode material, has been also successfully synthesized using glycerol. It was shown that LR1 discharge capacity was increased from 185 to 213 mAh/g after 20 cycles and ended up with 194.9 mAh/g after 60 cycles at 0.1C (discharge rate). This material shows an exceptional discharge capacity retention, lower toxic cobalt component, and lower production cost comparing with other Li-rich cathode materials. Detailed results of powder material synthesis, characterization, and battery testing will be presented to demonstrate that glycerol as a green solvent in the synthesis of battery materials.

25 ENERGY STORAGE↗

Comparison of Hafnium Dioxide and Zirconium Dioxide Grown by Plasma-Enhanced Atomic Layer Deposition for the Application of Electronic Materials

We report the growth of nanoscale hafnium dioxide (HfO 2 ) and zirconium dioxide (ZrO 2 ) thin films using remote plasma-enhanced atomic layer deposition (PE-ALD), and the fabrication of complementary metal-oxide semiconductor (CMOS) integrated circuits using the HfO 2 and ZrO 2 thin films as the gate oxide. Tetrakis (dimethylamino) hafnium (Hf[N(CH 3 ) 2 ] 4 ) and tetrakis (dimethylamino) zirconium (IV) (Zr[N(CH 3 ) 2 ] 4 ) were used as the precursors, while O 2 gas was used as the reactive gas. The PE-ALD-grown HfO 2 and ZrO 2 thin films were analyzed using X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), and high-resolution transmission electron microscopy (HRTEM). The XPS measurements show that the ZrO 2 film has the atomic concentrations of 34% Zr, 2% C, and 64% O while the HfO 2 film has the atomic concentrations of 29% Hf, 11% C, and 60% O. The HRTEM and XRD measurements show both HfO 2 and ZrO 2 films have polycrystalline structures. n-channel and p-channel metal-oxide semiconductor field-effect transistors (nFETs and pFETs), CMOS inverters, and CMOS ring oscillators were fabricated to test the quality of the HfO 2 and ZrO 2 thin films as the gate oxide. Current-voltage (IV) curves, transfer characteristics, and oscillation waveforms were measured from the fabricated transistors, inverters, and oscillators, respectively. The experimental results measured from the HfO 2 and ZrO 2 thin films were compared.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

FEP-Teflon covered solar cell array advancements

Progress is reported on the design and development of lightweight, flexible, FEP encapsulated solar cell modules. Such modules are intended to form standardized building blocks for larger roll-up or fold-up solar cell blankets having specific performance in the order of 100 W/sq m and 80 W/kg in space near earth. Modules are constructed by heat-laminating interconnected 200-micron thick single crystal silicon solar cells with solderless front and back contacts between two layers of clear FEP. The outer FEP layer is 125 microns thick and serves as the solar cell cover material. The inner layer is 50 microns thick and serves as the adhesive between the solar cells and a 25-micron thick loadbearing Kapton substrate sheet.

Rauschenbach, H. S.↗

Saturn's atmosphere: Results of recent investigations

Saturn apparently has a high clear layer of H2 under which lies a comparable layer rich in dusty material. Beneath this is a thicker layer consisting mostly of H2 mixed with haze particles. An NH3 cloud deck probably lies below this layer. Evidence for seasonal variations is presented in the form of changes in the NH3, CH4 and H2 absorptions. Finally, the latest mixing ratios for the gaseous constituents are summarized.

Trafton, L.↗

Design of a Thermal and Micrometeorite Protection System for an Unmanned Lunar Cargo Lander

The first vehicles to land on the lunar surface during the establishment phase of a lunar base will be unmanned lunar cargo landers. These landers will need to be protected against the hostile lunar environment for six to twelve months until the next manned mission arrives. The lunar environment is characterized by large temperature changes and periodic micrometeorite impacts. An automatically deployable and reconfigurable thermal and micrometeorite protection system was designed for an unmanned lunar cargo lander. The protection system is a lightweight multilayered material consisting of alternating layers of thermal and micrometeorite protection material. The protection system is packaged and stored above the lander common module. After landing, the system is deployed to cover the lander using a system of inflatable struts that are inflated using residual fuel (liquid oxygen) from the fuel tanks. Once the lander is unloaded and the protection system is no longer needed, the protection system is reconfigured as a regolith support blanket for the purpose of burying and protecting the common module, or as a lunar surface garage that can be used to sort and store lunar surface vehicles and equipment. A model showing deployment and reconfiguration of the protection system was also constructed.

Hernandez, Carlos A.↗

Multilayer thin film Hall effect device

A Hall effect device and a method of obtaining a magnetic field map of a magnetic body with the Hall effect device are presented. The device comprises: (1) a substrate, (2) a first layer having a first Hall coefficient deposited over the substrate, and (3) a second layer having a second Hall coefficient deposited over the first layer, the first and second layers cooperating to create, in the Hall effect device, a third Hall coefficient different from the first and second Hall coefficients. Creation of the third Hall coefficient by cooperation of the first and second layers allows use of materials for the first and second layers that were previously unavailable for Hall effect devices due to their relatively weak Hall coefficient.

Peters, Palmer N.↗

Multiple Layer Identification Label Using Stacked Identification Symbols

An automatic identification system and method are provided which employ a machine readable multiple layer label. The label has a plurality of machine readable marking layers stacked one upon another. Each of the marking layers encodes an identification symbol detectable using one or more sensing technologies. The various marking layers may comprise the same marking material or each marking layer may comprise a different medium having characteristics detectable by a different sensing technology. These sensing technologies include x-ray, radar, capacitance, thermal, magnetic and ultrasonic. A complete symbol may be encoded within each marking layer or a symbol may be segmented into fragments which are then divided within a single marking layer or encoded across multiple marking layers.

Harry F Schramm↗

Multiple layer identification label using stacked identification symbols

An automatic identification system and method are provided which employ a machine readable multiple layer label. The label has a plurality of machine readable marking layers stacked one upon another. Each of the marking layers encodes an identification symbol detectable using one or more sensing technologies. The various marking layers may comprise the same marking material or each marking layer may comprise a different medium having characteristics detectable by a different sensing technology. These sensing technologies include x-ray, radar, capacitance, thermal, magnetic and ultrasonic. A complete symbol may be encoded within each marking layer or a symbol may be segmented into fragments which are then divided within a single marking layer or encoded across multiple marking layers.

Schramm, Harry F.↗

Application of the Refined Zigzag Theory to the Modeling of Delaminations in Laminated Composites

The Refined Zigzag Theory is applied to the modeling of delaminations in laminated composites. The commonly used cohesive zone approach is adapted for use within a continuum mechanics model, and then used to predict the onset and propagation of delamination in five cross-ply composite beams. The resin-rich area between individual composite plies is modeled explicitly using thin, discrete layers with isotropic material properties. A damage model is applied to these resin-rich layers to enable tracking of delamination propagation. The displacement jump across the damaged interfacial resin layer is captured using the zigzag function of the Refined Zigzag Theory. The overall model predicts the initiation of delamination to within 8% compared to experimental results and the load drop after propagation is represented accurately.

Groh, Rainer M. J.↗

Solar mirrors and methods of making solar mirrors having improved properties

An article for reflecting solar energy includes a coating stack having solar reflecting films and metal oxide films, the coating stack applied on a major surface of a glass substrate, and a protective overcoat comprising a first and a second surface, wherein the first surface of the protective overcoat is disposed toward the solar reflective films and metal oxide films; and a polymer encapsulant over outer wall surfaces of the coating stack, the second surface of the protective overcoat and over peripheral edges of the coated article, the encapsulant having a base layer, a top layer and metallic corrosion-inhibitive material in the base layer.

14 SOLAR ENERGY↗

Strength distributions of laminated FeNi-based metal amorphous nanocomposite ribbons

Metal Amorphous Nanocomposite (MANC) materials offer low losses at high magnetic switching frequency, enabling high power density motors with increased rotational speed. While MANCs have high strength, they are brittle. The use of motor components such as a rotor consisting of brittle material presents a reliability concern. Here, a promising MANC alloy is subjected to tensile tests and failure is observed with high-speed photography. A method is developed to prepare tensile specimens of laminated MANC and epoxy layers, simulating the stacking of an epoxy-impregnated tape-wound core. Tensile tests are conducted for single layer ribbon and for five- and ten-layer stacks of laminated material with thin layers of thermosetting epoxy. Failure distributions are shown to have increasing Weibull modulus with increasing layer count. The composite MANC material system is modeled using chain-of-bundles models. Using a k-failure model, we show that single ribbon strength distribution data can be used to predict well the failure distribution of laminated stacks. The agreement occurs when the assumed ineffective length, over which load is recovered in a failed layer, is comparable to the observed interlaminar separation length.

24 POWER TRANSMISSION AND DISTRIBUTION↗

High Flux Helium Irradiation of Dispersion-Strengthened Tungsten Alloys and Effects of Heavy Metal Impurity Layer Deposition

Tungsten has been chosen as the plasma-facing material (PFM) for the divertor region in ITER and also a candidate PFM for future plasma-burning nuclear fusion reactors. During fusion device operation, PFMs will be exposed to low-energy He irradiation at high temperatures, resulting in sub-surface bubbles and surface morphology changes such as pores and fuzz. Carbide dispersion-strengthened W materials may enhance the ductility of W, but their behavior under high flux He irradiation remains unclear. In this work, the response of dispersion-strengthened tungsten materials to high flux, low energy He irradiation at high temperature is examined. Tungsten alloyed with 1, 5, or 10 wt. % tantalum carbide or titanium carbide exposed to these conditions result in surface pores, coral-like feature growth and sub-surface helium bubbles. Reactor-relevant helium irradiation (5 x 10 26 m -2 fluence) combined with high powered laser pulses to simulate off-normal reactor events does not significantly alter the surface morphology, as the surface nanostructures appear stable and cracks are only observed on a localized region of one sample. However, specimens show the development of an impurity layer on the surface, likely impurity deposition from the sample holder during irradiation, resulting in a mixed material layer on the surface. Helium bubbles exist in this impurity layer, and obscure conclusions about helium interactions with the carbide dispersoids. Nonetheless, it is clear that the dispersoid microstructure limits He bubble formation and subsequent surface nanostructuring, attributed to the dispersoid composition.

36 MATERIALS SCIENCE↗

Particle-Based Fiber Models of Woven Materials for Earth Entry Thermal Protection

Applications requiring materials with layer-to-layer strength, from basketry to thermal protection systems, use interlaced, three-dimensional woven materials. NASA is developing and deploying woven material heat shields for missions, including Artemis I (3D-MAT for compression pads) and potentially Mars Sample Return - Earth Entry System. These materials are complex, hierarchical and must protect from extreme environments and phenomena, such as deformation, impact and high-enthalpy heating. Woven material performance depends on microstructure, damage and weave geometry. Therefore, fiber-specific models are needed to simulate fiber contacts within the weave hierarchical geometry (fiber to tow to yarn to weave) and the inherent directionality of fibers. Explicit fiber models can simulate how weave microstructure evolution affects thermal and mechanical properties. We parameterize a discrete element bonded particle models (DEM-BPM) of fibers to capture thermal and mechanical behavior within and between fibers, with bonded and contact forces, respectively. We study the proportion of heat transfer and stress via the contact network, fiber bonds and the weave geometry, for example, with respect to yarn warp-weft identity (whether it interlaces weave layers). Our results demonstrate the importance of explicit fiber modeling for connecting microstructure with thermal and mechanical properties.

woven material↗

Particle-Based Fiber Models of Woven Materials for Earth Entry Thermal Protection

Applications requiring materials with layer-to-layer strength, from basketry to thermal protection systems, use interlaced, three-dimensional woven materials. NASA is developing and deploying woven material heat shields for missions, including Artemis I (3D-MAT for compression pads) and potentially Mars Sample Return - Earth Entry System. These materials are complex, hierarchical and must protect from extreme environments and phenomena, such as deformation, impact and high-enthalpy heating. Woven material performance depends on microstructure, damage and weave geometry. Therefore, fiber-specific models are needed to simulate fiber contacts within the weave hierarchical geometry (fiber to tow to yarn to weave) and the inherent directionality of fibers. Explicit fiber models can simulate how weave microstructure evolution affects thermal and mechanical properties. We parameterize a discrete element bonded particle models (DEM-BPM) of fibers to capture thermal and mechanical behavior within and between fibers, with bonded and contact forces, respectively. We study the proportion of heat transfer and stress via the contact network, fiber bonds and the weave geometry, for example, with respect to yarn warp-weft identity (whether it interlaces weave layers). Our results demonstrate the importance of explicit fiber modeling for connecting microstructure with thermal and mechanical properties.

woven material↗

In-Situ Wire Damage Detection System

An in-situ system for detecting damage in an electrically conductive wire. The system includes a substrate at least partially covered by a layer of electrically conductive material forming a continuous or non-continuous electrically conductive layer connected to an electrical signal generator adapted to delivering electrical signals to the electrically conductive layer. Data is received and processed to identify damage to the substrate or electrically conductive layer. The electrically conductive material may include metalized carbon fibers, a thin metal coating, a conductive polymer, carbon nanotubes, metal nanoparticles or a combination thereof.

Williams, Martha K.↗

Hybrid planar-mixed heterojunction for organic photovoltaics

Disclosed herein are organic photosensitive optoelectronic devices comprising two electrodes in superposed relation; a mixed photoactive layer located between the two electrodes, wherein the mixed photoactive layer comprises at least one donor material having a HOMO energy and at least one acceptor material having a LUMO energy, wherein the at least one donor material and the at least one acceptor material form a mixed donor-acceptor heterojunction; a photoactive layer adjacent to and interfacing with the mixed photoactive layer, wherein the photoactive layer comprises a material having a LUMO energy within 0.3 eV of the LUMO energy of the at least one acceptor material or a HOMO energy within 0.3 eV of the HOMO energy of the at least one donor material; and a buffer layer adjacent to and interfacing with the mixed photoactive layer.

Forrest, Stephen R.↗

Refractive Index and Scattering Effects on Radiative Behavior of a Semitransparent Layer

Heat transfer characteristics are analyzed for a plane layer of semitransparent material with refractive index not less than 1. Energy transfer in the material is by conduction, emission, absorption, and isotropic scattering. Each side of the layer is heated by radiation and convection. For a refractive index larger than unity, there is internal reflection of some of the energy within the layer. This, coupled with scattering, has a substantial effect on distributing energy across the layer and altering the temperature distribution from when the refractive index is unity. The effect of scattering is examined by comparisons with results from an earlier paper for an absorbing layer. Results are given for a gray medium with a scattering albedo up to 0.999, and for a two-band spectral variation of the albedo with one band having low absorption. Radiant energy leaving the surface as a result of emission and scattering was examined to determine if it could be used to accurately indicate the surface temperature.

Spuckler, C. M.↗