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

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At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Investigation of structural changes in chiral magnet Cr{sub 1∕3}NbS{sub 2} under application of pressure

We perform structural analysis experiments on the chiral magnet Cr{sub 1∕3}NbS{sub 2}, in which Cr{sup 3+} ions are inserted between hexagonal NbS{sub 2} layers. The noncentrosymmetrical nature of the inserted Cr{sup 3+} appears as a distorted CrS{sub 6} octahedron. Under the application of hydrostatic pressure, the lattice shrinks significantly along the c-axis rather than the a-axis. However, at a pressure P of approximately 3–4 GPa, a kink in the rate of decrease in the lattice parameters is observed, and the slight movement of a Nb atom along the c-axis brings about a decrease in the distortion of the CrS{sub 6} octahedron. This structural change qualitatively suggests a decrease in the strength of the Dzyaloshinskii-Moriya (D-M) interaction. Under hydrostatic pressure, the magnetic ordering temperature T{sub C} decreases, and dT{sub C}/dP exhibits a slight change at around 3 GPa. A series of experiments indicates that the change in the structural symmetry of the CrS{sub 6} octahedron influences the exchange network between Cr{sup 3+} ions as well as the D-M interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Separation of spin Seebeck effect and anomalous Nernst effect in Co/Cu/YIG

The spin Seebeck effect (SSE) and Anomalous Nernst effect (ANE) have been observed in Co/Cu/YIG (yttrium iron garnet) multi-layer structure, where the ferromagnetic insulator YIG acts as the pure spin injector and the ferromagnetic metal Co layer acts as the spin current detector. Finally, with the insertion of 5 nm Cu layer, the two ferromagnetic layers are decoupled, thus allowing unambiguous separation of the SSE and ANE contributions under the same experimental conditions in the same sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

New developments in high pressure x-ray spectroscopy beamline at High Pressure Collaborative Access Team

The 16 ID-D (Insertion Device - D station) beamline of the High Pressure Collaborative Access Team at the Advanced Photon Source is dedicated to high pressure research using X-ray spectroscopy techniques typically integrated with diamond anvil cells. The beamline provides X-rays of 4.5-37 keV, and current available techniques include X-ray emission spectroscopy, inelastic X-ray scattering, and nuclear resonant scattering. Here, the recent developments include a canted undulator upgrade, 17-element analyzer array for inelastic X-ray scattering, and an emission spectrometer using a polycapillary half-lens. Recent development projects and future prospects are also discussed.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

Engineering the mechanical properties of ultrabarrier films grown by atomic layer deposition for the encapsulation of printed electronics

Direct deposition of barrier films by atomic layer deposition (ALD) onto printed electronics presents a promising method for packaging devices. Films made by ALD have been shown to possess desired ultrabarrier properties, but face challenges when directly grown onto surfaces with varying composition and topography. Challenges include differing nucleation and growth rates across the surface, stress concentrations from topography and coefficient of thermal expansion mismatch, elastic constant mismatch, and particle contamination that may impact the performance of the ALD barrier. In such cases, a polymer smoothing layer may be needed to coat the surface prior to ALD barrier film deposition. We present the impact of architecture on the performance of aluminum oxide (Al{sub 2}O{sub 3})/hafnium oxide (HfO{sub 2}) ALD nanolaminate barrier films deposited on fluorinated polymer layer using an optical calcium (Ca) test under damp heat. It is found that with increasing polymer thickness, the barrier films with residual tensile stress are prone to cracking resulting in rapid failure of the Ca sensor at 50 °C/85% relative humidity. Inserting a SiN{sub x} layer with residual compressive stress between the polymer and ALD layers is found to prevent cracking over a range of polymer thicknesses with more than 95% of the Ca sensor remaining after 500 h of testing. These results suggest that controlling mechanical properties and film architecture play an important role in the performance of direct deposited ALD barriers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Local order and the dependence of magnetization on Co content in V{sub 2}O{sub 5} layered films

Local order, electronic structure, and magnetic properties of Co-doped VO{sub x} films electrochemically grown onto Si are investigated. The films are studied by means of X-ray absorption spectroscopy (XAS) and magnetic measurements. Freshly made films have V{sub 2}O{sub 5}·n(H{sub 2}O) structure with vanadium valence close to +5. XAS data show that insertion of Co in the films does not affect the close environment around V, when compared to the undoped sample, even varying the concentration of Co by ten times. The site symmetry of Co dopant atoms in the films is consistent with an octahedral coordination where Co is surrounded by six oxygen atoms, as supported by X-ray absorption near-edge structure simulations. Furthermore, there is no evidence of the presence of metallic cobalt (Co{sup 0}) in the films. The incorporation of small amounts of Co turns ferromagnetic undoped samples into paramagnetic ones. The net magnetic moment per unit volume initially decreases with the incorporation of Co and enhances for higher concentrations. Such behavior is consistent with an O vacancy reduction process driven by the insertion of Co in the films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the application of the MARTINI coarse-grained model to immersion of a protein in a phospholipid bilayer

An important step in the simulation of a membrane protein in a phospholipid bilayer is the correct immersion of the protein in the bilayer. Crystal structures are determined without the bilayer. Particularly for proteins with monotopic domains, it can be unclear how deeply and in which orientation the protein is being inserted in the membrane. We have previously developed a procedure combining coarse-grain (CG) with all-atom (AA) molecular dynamics (MD) simulations to insert and simulate a cytochrome P450 (CYP) possessing an N-terminal transmembrane helix connected by a flexible linker region to a globular domain that dips into the membrane. The CG simulations provide a computationally efficient means to explore different orientations and conformations of the CYP in the membrane. Converged configurations obtained in the CG simulations are then refined in AA simulations. Here, we tested different variants of the MARTINI CG model, differing in the water model, the treatment of long-range non-bonded interactions, and the implementation (GROMACS 4.5.5 vs 5.0.4), for this purpose. We examined the behavior of the models for simulating a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayer in water and for the immersion of CYP3A4 in a POPC bilayer, and compared the CG-MD results with the previously reported experimental and simulation results. We also tested the methodology on a set of four other CYPs. Finally, we propose an optimized protocol for modeling such protein-membrane systems that provides the most plausible configurations and is computationally efficient; this incorporates the standard non-polar water model and the GROMACS 5.0.4 implementation with a reaction field treatment of long-range interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

High-performance ultraviolet detection and visible-blind photodetector based on Cu{sub 2}O/ZnO nanorods with poly-(N-vinylcarbazole) intermediate layer

This study reports a high-performance hybrid ultraviolet (UV) photodetector with visible-blind sensitivity fabricated by inserting a poly-(N-vinylcarbazole) (PVK) intermediate layer between low-cost processed Cu{sub 2}O film and ZnO nanorods (NRs). The PVK layer acts as an electron-blocking/hole-transporting layer between the n-ZnO and p-Cu{sub 2}O films. The Cu{sub 2}O/PVK/ZnO NR photodetector exhibited a responsivity of 13.28 A/W at 360 nm, a high detectivity of 1.03 × 10{sup 13} Jones at a low bias of −0.1 V under a low UV light intensity of 24.9 μW/cm{sup 2}. The photo-to-dark current ratios of the photodetector with and without the PVK intermediate layer at a bias of −0.5 V are 1.34 × 10{sup 2} and 3.99, respectively. The UV-to-visible rejection ratios (R{sub 360 nm}/R{sub 450 nm}) are 350 and 1.735, respectively. Several features are demonstrated: (a) UV photo-generated holes at the ZnO NRs can effectively be transported through the PVK layer to the p-Cu{sub 2}O layer; (b) the insertion of a PVK buffer layer significantly minimizes the reverse-bias leakage current, which leads to a larger amplification of the photocurrent; and (c) the PVK buffer layer greatly improves the UV-to-visible responsivity ratio, allowing the device to achieve high UV detection sensitivity at a low bias voltage using a very low light intensity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

The influence of interface on spin pumping effect in Ni{sub 80}Fe{sub 20} /Tb bilayer

Focusing on the interface effect of the Ni{sub 80}Fe{sub 20} (Py)/terbium (Tb) bilayer, the influence of interface on the magnetization dynamic damping is investigated systematically. Two series of Py (12 nm)/Tb (d nm) films with and without copper (Cu) (1 nm) interlayer are deposited on silicon (Si) substrates by DC magnetron sputtering at room temperature. From vibrating sample magnetometer (VSM) measurements, the saturation magnetization (M{sub s}) decreases with increasing Tb thickness in Py/Tb bilayer while the decrease of M{sub s} is suppressed efficiently by inserting a Cu layer with even 1 nm of thickness. From the frequency dependence of ferromagnetic resonance (FMR) linewidth, we can obtain the Gilbert damping coefficient (α), α is found to exhibit an extreme enhancement in comparison to the single Py layer and shows an increasing trend with increasing Tb thickness. By inserting the Cu layer, α decreases significantly. From theoretical fitting, the spin diffusion length (λ{sub SD}) and spin mixing conductance (g{sup ↑↓}) are determined. It shows that the interface structure influences the spin mixing conductance but not the spin diffusion length.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Highly improved photo-induced bias stability of sandwiched triple layer structure in sol-gel processed fluorine-doped indium zinc oxide thin film transistor

In order to improve the reliability of TFT, an Al{sub 2}O{sub 3} insulating layer is inserted between active fluorine doped indium zinc oxide (IZO:F) thin films to form a sandwiched triple layer. All the thin films were fabricated via low-cost sol-gel process. Due to its large energy bandgap and high bonding energy with oxygen atoms, the Al{sub 2}O{sub 3} layer acts as a photo-induced positive charge blocking layer that effectively blocks the migration of both holes and V {sub o}{sup 2+} toward the interface between the gate insulator and the semiconductor. The inserted Al{sub 2}O{sub 3} triple layer exhibits a noticeably low turn on voltage shift of −0.7 V under NBIS as well as the good TFT performance with a mobility of 10.9 cm{sup 2}/V ⋅ s. We anticipate that this approach can be used to solve the stability issues such as NBIS, which is caused by inescapable oxygen vacancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Mechanism of electrochemical lithiation of a metal-organic framework without redox-active nodes

Metal-organic frameworks (MOFs) have many potential uses for separations, storage, and catalysis, but their use as intercalation hosts for batteries has been scarce. In this article, we examine the mechanism of Li insertion in a MOF to provide guidance to future design efforts in this area. As a model system, we choose UiO-66, a MOF with the formula (Zr{sub 6}O{sub 4}(OH){sub 4}){sub 4}(1,4-benzenedicarboxylate){sub 6}, as an electrode material for lithium-ion batteries; this MOF is of special interest because the zirconium is not redox active. We report both quantum mechanical characterization of the mechanism and experimental studies in which the material is synthesized as nanoparticles to reduce diffusion lengths for lithium ions and increase the contact area with a conductive carbon phase. The calculated changes in the IR spectra of UiO-66 and lithiated UiO-66 are consistent with the experimental FTIR results. We found experimentally that this MOF can maintain a specific discharge capacity of at least 118 mAh/g for 30 lithiation and delithiation cycles at a rate of C/5, exhibiting good cyclability. Density functional electronic structure calculations show that the charge transfer during lithiation is mainly from Li to node oxygens and carboxylate oxygens, that is, it involves anions rather than cations or aromatic rings, and they provide a mechanistic understanding of the potential for increased Li capacity because the theoretical capacity of UiO-66 with Li at the oxygens in the metal oxide nodes and the carboxylate linkers is more than 400 mAh/g. The lithiation process greatly decreases the bandgap of UiO-66, which is expected to increase its electronic conductivity. The electrode material was also characterized by X-ray diffraction and scanning electron microscopy, which were consistent in confirming that smaller particle sizes were obtained in lower-temperature syntheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Controlled release of cortisone drugs from block copolymers synthetized by ATRP

Diseases affecting posterior eye segment, like macular edema, infection and neovascularization, may cause visual impairment. Traditional treatments, such as steroidal-drugs intravitreal injections, involve chronic course of therapy usually over a period of years. Moreover, they can require frequent administrations of drug in order to have an adequately disease control. This dramatically reduce patient’s compliance. Efforts have been made to develop implantable devices that offer an alternative therapeutic approach to bypass many challenges of conventional type of therapy. Implantable drug delivery systems (DDS) have been developed to optimize therapeutic properties of drugs and ensure their slow release in the specific site. Polymeric materials can play an essential role in modulating drug delivery and their use in such field has become indispensable. During last decades, acrylic polymers have obtained growing interest. Biocompatibility and chemical properties make them extremely versatile, allowing their use in many field such as biomedical. In particular, block methacrylate copolymer with a balance of hydrophilic and hydrophobic properties can be suitable for prolonged DDS in biomedical devices. In this work, we focused on the realization of a system for controlled and long term release of betamethasone 17,21-dipropionate (BDP), a cortisone drug, from methacrylic block copolymers, to be tested in the treatment of the posterior eye’s diseases. Different series of methyl methacrylate/hydroxyethyl methacrylate (MMA/HEMA) block and random copolymers, with different monomer compositions (10–60% HEMA), were synthetized by Atom Transfer Radical Polymerization (ATRP) to find the best hydrophilic/hydrophobic ratio, able to ensure optimal kinetic release. Copolymer samples were characterized by NMR spectroscopy ({sup 1}H-NMR, {sup 13}C-NMR, CosY), SEC, TGA and DSC. Monitoring of drug release from films loaded with BDP was carried out by HPLC analysis. Evaluation of different kinetic models allowed to deduce that release of BDP is controlled over time from PMMA-b-PHEMA 53/47. In particular, PMMA-b-PHEMA 53/47 showed the best release profile to achieve the therapeutic reference dose of 3 µg/die, employed in treatment of posterior eye disease, up to four months. Accordingly, PMMA-b-PHEMA 53/47 has been tested to prepare ocular inserts. Ocular inserts with different shape and the same area of polymer films have been obtained using silicon moulds made by a 3D printer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

The PETRA III extension

The 3{sup rd} generation low-emittance 6 GeV PETRA III facility has been substantially modified to add new beamlines. This extension project involved the complete removal and reconstruction of part of the storage ring with a double-bend achromat lattice as well as the construction of two new experimental halls. Making use of two long straight sections and a canted undulator scheme in the rebuilt arcs, up to ten new insertion device beamlines can be accommodated. In the current phase of the project, seven insertion device and one bending magnet beamline are being implemented.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Photon beamline frontends for the PETRA III extension project

The photon beamline frontend design for the new insertion device (ID) beamlines of the PETRA III extension project will be presented. The design is based on the concepts developed for the photon beamline frontends at PETRA III. This generic design approach minimized the number of specialized components for all beamlines. The girder concept with kinematic mounts at each girder allowed a fast and reliable installation phase. The extension beamlines are located in two new additional buildings. There will be 4 sectors with two undulator IDs in each sector with a canting angle of 20 mrad between the insertion devices. Additionally, two straight sections and a bending magnet chamber will be modified: one straight section will be transformed to a side station sector, the straight section with the 40 m long damping wiggler will be used as a hard X-ray source, and the bending magnet will serve as a soft-X-ray source.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Commissioning of the synchrotron radiation protection system and beamlines frontends at NSLS-II

The first eight insertion devices (IDs) at the NSLS-II were commissioned during the fall run of 2014. In this paper we discuss commissioning of the synchrotron radiation protection (SRP) system and beamline frontends (FE) for the respective IDs. We describe the diagnostics utilized if FE commissioning and a procedure that was used for the alignment of the photon beam from insertion devices in the beamline frontends. Then we discuss the current status of the SRP system and operation of the commissioned frontends.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Phase control of Mn-based spinel films via pulsed laser deposition

Phase transformations in battery cathode materials during electrochemical-insertion reactions lead to capacity fading and low cycle life. One solution is to keep the same phase of cathode materials during cation insertion-extraction processes. Here, we demonstrate a novel strategy to control the phase and composition of Mn-based spinel oxides for magnesium-ion battery applications through the growth of thin films on lattice-matched substrates using pulsed laser deposition. Materials at two extreme conditions are considered: fully discharged cathode MgMn 2 O 4 and fully charged cathode Mn 2 O 4 . The tetragonal MgMn 2 O 4 (MMO) phase is obtained on MgAl 2 O 4 substrates, while the cubic MMO phase is obtained on MgO substrates. Similarly, growth of the empty Mn 2 O 4 spinel in the cubic phase is obtained on an MgO substrate. These results demonstrate the ability to control separately the phase of spinel thin films (e.g., tetragonal vs. cubic MMO) at nominally fixed composition, and to maintain a fixed (cubic) phase while varying its composition (MgxMn 2 O 4 , for x = 0, 1). As a result, this capability provides a novel route to gain insights into the operation of battery electrodes for energy storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Asymmetric band offsets in silicon heterojunction solar cells: Impact on device performance

Amorphous/crystalline silicon interfaces feature considerably larger valence than conduction band offsets. In this article, we analyze the impact of such band offset asymmetry on the performance of silicon heterojunction solar cells. To this end, we use silicon suboxides as passivation layers—inserted between substrate and (front or rear) contacts—since such layers enable intentionally exacerbated band-offset asymmetry. Investigating all topologically possible passivation layer permutations and focussing on light and dark current-voltage characteristics, we confirm that to avoid fill factor losses, wider-bandgap silicon oxide films (of at least several nanometer thin) should be avoided in hole-collecting contacts. As a consequence, device implementation of such films as window layers—without degraded carrier collection—demands electron collection at the front and hole collection at the rear. Furthermore, at elevated operating temperatures, once possible carrier transport barriers are overcome by thermionic (field) emission, the device performance is mainly dictated by the passivation of its surfaces. In this context, compared to the standard amorphous silicon layers, the wide-bandgap oxide layers applied here passivate remarkably better at these temperatures, which may represent an additional benefit under practical operation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Insights on finite size effects in ab initio study of CO adsorption and dissociation on Fe 110 surface

Adsorption and dissociation of hydrocarbons on metallic surfaces represent crucial steps on the path to carburization, eventually leading to dusting corrosion. While adsorption of CO molecules on Fe surface is a barrier-less exothermic process, this is not the case for the dissociation of CO into C and O adatoms and the diffusion of C beneath the surface that are found to be associated with large energy barriers. In practice, these barriers can be affected by numerous factors that combine to favour the CO-Fe reaction such as the abundance of CO and other hydrocarbons as well as the presence of structural defects. From a numerical point of view, studying these factors is challenging and a step-by-step approach is necessary to assess, in particular, the influence of the finite box size on the reaction parameters for adsorption and dissociation of CO on metal surfaces. Here, we use density functional theory (DFT) total energy calculations with the climbing-image nudged elastic band method to estimate the adsorption energies and dissociation barriers for different CO coverages with surface supercells of different sizes. We further compute the effect of periodic boundary condition for DFT calculations and find that the contribution from van der Waals interaction in the computation of adsorption parameters is important as they contribute to correcting the finite-size error in small systems. The dissociation process involves carbon insertion into the Fe surface causing a lattice deformation that requires a larger surface system for unrestricted relaxation. We show that, in the larger surface systems associated with dilute CO-coverages, C-insertion is energetically more favourable, leading to a significant decrease in the dissociation barrier. This observation suggests that a large surface system with dilute coverage is necessary for all similar metal-hydrocarbon reactions in order to study their fundamental electronic mechanisms, as an isolated phenomenon, free from finite-size effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

X-ray transport and radiation response assessment (XTRRA) experiments at the National Ignition Facility

Our team has developed an experimental platform to evaluate the x-ray-generated stress and impulse in materials. Experimental activities include x-ray source development, design of the sample mounting hardware and sensors interfaced to the National Ignition Facility’s diagnostics insertion system, and system integration into the facility. This paper focuses on the X-ray Transport and Radiation Response Assessment (XTRRA) test cassettes built for these experiments. The test cassette is designed to position six samples at three predetermined distances from the source, each known to within ±1% accuracy. Built-in calorimeters give in situ measurements of the x-ray environment along the sample lines of sight. The measured accuracy of sample responses as well as planned modifications to the XTRRA cassette is discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗