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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Fabrication of free-standing NiCo{sub 2}O{sub 4} nanoarrays via a facile modified hydrothermal synthesis method and their applications for lithium ion batteries and high-rate alkaline batteries

Graphical abstract: Hydrothermal-synthesized NiCo{sub 2}O{sub 4} nanoflake arrays exhibit porous structure and high capacity as well as good cycling life for lithium ion batteries and alkaline batteries. - Highlights: • Self-supported NiCo{sub 2}O{sub 4} nanoflake arrays are prepared by a hydrothermal method. • NiCo{sub 2}O{sub 4} nanoflake arrays show high capacity and good cycling life. • Porous nanoflake arrays structure is favorable for fast ion/electron transfer. - Abstract: Self-supported NiCo{sub 2}O{sub 4} nanoflake arrays on nickel foam are prepared by a facile hydrothermal method. The obtained NiCo{sub 2}O{sub 4} nanoflakes with thicknesses of ∼25 nm grow vertically to the nickel foam substrate and form an interconnected porous network with pore diameters of 50–500 nm. As anode material of LIBs, the NiCo{sub 2}O{sub 4} nanoflake arrays show a high initial coulombic efficiency of 76%, as well as good cycling stability with a capacity of 880 mAh g{sup −1} at 0.5 A g{sup −1}, and 523 mAh g{sup −1} at 1.5 A g{sup −1} after 50 cycles. As the cathode of alkaline batteries, a high capacity of 95 mAh g{sup −1} is achieved at 2 A g{sup −1} and 94% retention is maintained after 10,000 cycles. The superior electrochemical performance is mainly due to the unique nanoflake arrays structure with large surface area and shorter diffusion length for mass and charge transport.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Two-dimensional inorganic–organic hybrid semiconductors composed of double-layered ZnS and monoamines with aromatic and heterocyclic aliphatic rings: Syntheses, structures, and properties

As an addition to the II–VI based inorganic–organic hybrid semiconductor family, five new two-dimensional (2D) double-layered structures have been synthesized employing monoamines with different aromatic or heterocyclic aliphatic rings. Zn{sub 2}S{sub 2}(bza) (1), Zn{sub 2}S{sub 2}(mbza) (2), Zn{sub 2}S{sub 2}(fbza) (3), Zn{sub 2}S{sub 2}(pca) (4), and Zn{sub 2}S{sub 2}(thfa) (5) (bza=benzylamine, mbza=4-methoxybenzylamine, fbza=4-flurobenzylamine, pca=3-picolylamine, and thfa=tetrahydrofurfurylamine) are prepared by solvothermal reactions and characterized by different analytical methods, including powder X-ray diffraction, optical diffuse reflection, thermogravimetric analysis and photoluminescence spectroscopy. The powder X-ray diffraction patterns show that all five compounds adopt 2D double-layered structures. Optical diffuse reflectance spectra of these compounds suggest that they have notably lower band gaps than those of the similar compounds composed of aliphatic alkyl amines. Their photoluminescence properties and thermal stability are also analyzed. - Graphical abstract: Five new members of two-dimensional double-layered 2D-Zn{sub 2}S{sub 2}(L) (L=Ligand) structures employing monoamines with different aromatic or heterocyclic aliphatic rings have been designed, synthesized, and characterized. - Highlights: • A new sub-family of II-VI based hybrid semiconductors are designed, synthesized, and structurally characterized using amines with aromatic or aliphatic cyclic rings. • These compounds have notably lower band gaps than those made of aliphatic alkyl amines, greatly broadening the range of band gaps of this material family. • They emit strongly with systematically tunable emission intensity and energy.

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

Lifetime of excitons localized in Si nanocrystals in amorphous silicon

The introduction of nanocrystals plays an important role in improving the stability of the amorphous silicon films and increasing the carrier mobility. Here we report results of the study on the photoluminescence and its dynamics in the films of amorphous hydrogenated silicon containing less than 10% of silicon nanocrystals. The comparing of the obtained experimental results with the calculated probability of the resonant tunneling of the excitons localized in silicon nanocrystals is presented. Thus, it has been estimated that the short lifetime of excitons localized in Si nanocrystal is controlled by the resonant tunneling to the nearest tail state of the amorphous matrix.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ion-Assisted Ligand Exchange for Efficient and Stable Inverted FAPbI 3 Quantum Dot Solar Cells

Perovskite quantum dot (QD) has emerged as a promising material for photovoltaics with its superior stability compared to their three-dimensional bulk counterparts, owing to its thermodynamically stabilized photoactive phase. However, ligand management on perovskite QD surfaces is extremely difficult due to the ionic nature of the perovskite lattice, which often leads to either incomplete removal of the native insulating ligands or formation of trap states during the ligand-exchange process, greatly hampering the photovoltaic performances. In this work, we report an ion-assisted ligand-exchange method for FAPbI 3 QDs using AOAc (A = formamidinium (FA + ), guanidinium (GA + ), and phenethylammonium (PEA + ), OAc = acetate), with the A + and OAC - ions promoting the removal of native long-chain insulating ligands. Further, the more complete ligand exchange results in dense and well-oriented packing of QDs, together with the enhancement of electronic coupling and charge transport across QDs. In addition, the A + and OAC - ions can fill the surface A-/X-site vacancies, respectively, reducing the QD surface trap state density and hence suppressing charge recombination and iodide migration. The p-i-n inverted QD solar cells fabricated with this ligand-exchange method exhibit significant enhancement in shortcircuit current density (J SC ), reaching a PCE of 10.13%. Moreover, unencapsulated devices show impressive stabilities of more than 7300 h (10 months) storage time in a N 2 -filled glovebox.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Photodegradation of luminescence in organic-ligand-capped Eu{sup 3+}:LaF{sub 3} nano-particles

The luminescence from europium doped lanthanum trifluoride (Eu{sup 3+}:LaF{sub 3}) nano-crystals can be greatly enhanced by capping with β-diketonate organic ligands. Here, we report on photo-stability measurements for the case of nano-crystals capped with thenoyltrifluroacetone (TTA) and compared with those capped with an inactive ligand, oleic acid. With exposure to UV pump light, we observed significant decrease in fluorescence and change in emission spectrum of the TTA-capped nano-particles whilst the fluorescence lifetime remained approximately constant. After a dose of order 70 kJ cm{sup −2}, the luminescence level was similar to that of oleic acid capped nano-crystals. We discuss possible mechanisms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Morphological stability of the atomically clean surface of silicon (100) crystals after microwave plasma-chemical processing

The morphological stability of atomically clean silicon (100) surface after low-energy microwave plasma-chemical etching in various plasma-forming media is studied. It is found that relaxation changes in the surface density and atomic bump heights after plasma processing in inert and chemically active media are multidirectional in character. After processing in a freon-14 medium, the free energy is minimized due to a decrease in the surface density of microbumps and an increase in their height. After argon-plasma processing, an insignificant increase in the bump density with a simultaneous decrease in bump heights is observed. The physicochemical processes causing these changes are considered.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Chemical composition and thermal stability of GaAs oxides grown by AFM anodic oxidation for site-controlled growth of InAs quantum dots

We have fabricated GaAs oxides by using atomic force microscope (AFM)-assisted anodic oxidation at various bias voltages, V{sub ox}, and studied their chemical compositions and thermal stabilities. The oxides grown at bias voltages less than 30 V desorbed after standard thermal cleaning in molecular beam epitaxy, while the oxide patterns fabricated at V{sub ox}{>=}40 V survived on the surface. We have further investigated the chemical composition of the oxides by X-ray photoemission spectroscopy. It has been found that the AFM oxides grown at V{sub ox}{approx}10 V predominantly consist of Ga{sub 2}O and GaO, whereas those grown at V{sub ox}{approx}50 V contain a Ga{sub 2}O{sub 3}-component. This result indicates that the better thermal stability of AFM oxides grown at V{sub ox}{>=}40 V can be attributed to the formation of Ga{sub 2}O{sub 3}. We grew a GaAs buffer layer on the oxide nanomasks and obtained nanoholes. After supplying InAs, selective dot nucleation took place in the nanoholes, resulting in successful formation of site-controlled QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Lithium decoration of three dimensional boron-doped graphene frameworks for high-capacity hydrogen storage

Based on density functional theory and the first principles molecular dynamics simulations, a three-dimensional B-doped graphene-interconnected framework has been constructed that shows good thermal stability even after metal loading. The average binding energy of adsorbed Li atoms on the proposed material (2.64 eV) is considerably larger than the cohesive energy per atom of bulk Li metal (1.60 eV). This value is ideal for atomically dispersed Li doping in experiments. From grand canonical Monte Carlo simulations, high hydrogen storage capacities of 5.9 wt% and 52.6 g/L in the Li-decorated material are attained at 298 K and 100 bars.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Interfacial bonding and electronic structure of GaN/GaAs interface: A first-principles study

Understanding of GaN interfacing with GaAs is crucial for GaN to be an effective interfacial layer between high-k oxides and III-V materials with the application in high-mobility metal-oxide-semiconductor field effect transistor (MOSFET) devices. Utilizing first principles calculations, here, we investigate the structural and electronic properties of the GaN/GaAs interface with respect to the interfacial nitrogen contents. The decrease of interfacial N contents leads to more Ga dangling bonds and As-As dimers. At the N-rich limit, the interface with N concentration of 87.5% shows the most stability. Furthermore, a strong band offsets dependence on the interfacial N concentration is also observed. The valance band offset of N7 with hybrid functional calculation is 0.51 eV. The electronic structure analysis shows that significant interface states exist in all the GaN/GaAs models with various N contents, which originate from the interfacial dangling bonds and some unsaturated Ga and N atoms. These large amounts of gap states result in Fermi level pinning and essentially degrade the device performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Hydrogen adsorption and anomalous electronic properties of nitrogen-doped graphene

We investigate hydrogen adsorption effects on stabilities and electronic properties of nitrogen defects in graphene using first-principles electronic-structure calculations within the density-functional theory. We find that the adsorption of hydrogen atoms on the pyridine-type nitrogen defects in graphene becomes energetically favorable, whereas in the case of the substitutional nitrogen defect the hydrogen adsorption becomes unfavorable. We also find that a transition from p-type to n-type doping properties occurs by hydrogen adsorption on the pyridine-type defects, suggesting that even the carrier type is controllable in nitrogen-doped graphene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of direct current sputtering power on the behavior of amorphous indium-gallium-zinc-oxide thin-film transistors under negative bias illumination stress: A combination of experimental analyses and device simulation

The effect of direct current sputtering power of indium-gallium-zinc-oxide (IGZO) on the performance and stability of the corresponding thin-film transistor devices was studied. The field effect mobility increases as the IGZO sputter power increases, at the expense of device reliability under negative bias illumination stress (NBIS). Device simulation based on the extracted sub-gap density of states indicates that the field effect mobility is improved as a result of the number of acceptor-like states decreasing. The degradation by NBIS is suggested to be induced by the formation of peroxides in IGZO rather than charge trapping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Simulation Kinetics of Austenitic Phase Transformation in Ti+Nb Stabilized IF and Microalloyed Steels

In the present study, the influence of cooling rates (low to ultrafast) on diffusion controlled and displacive transformation of Ti-Nb IF and microalloyed steels has been thoroughly investigated. Mechanisms of nucleation and formation of non-equiaxed ferrite morphologies (i.e., acicular ferrite and bainitic ferrite) have been analyzed in details. The continuous cooling transformation behavior has been studied in a thermomechanical simulator (Gleeble 3800) using the cooling rates of 1-150 °C/s. On the basis of the dilatometric analysis of each cooling rate, continuous cooling transformation (CCT) diagrams have been constructed for both the steels to correlate the microstructural features at each cooling rate in different critical zones. In the case of the IF steel, massive ferrite grains along with granular bainite structures have been developed at cooling rates > 120 °C/s. On the other hand, a mixture of lath bainitic and lath martensite structures has been formed at a cooling rate of ~ 80 °C/s in the microalloyed steel. A strong dependence of the cooling rates and C content on the microstructures and mechanical properties has been established. The steel samples that were fast cooled to a mixture of bainite ferrite and martensite showed a significant improvement of impact toughness and hardness (157 J, for IF steel and 174 J for microalloyed steel) as compared to that of the as-received specimens (133 J for IF steel and 116 J for microalloyed steel). Thus, it can be concluded that the hardness and impact toughness properties are correlated well with the microstructural constituents as indicated by the CCT diagram. Transformation mechanisms and kinetics of austenitic transformation to different phase morphologies at various cooling rates have been discussed in details to correlate microstructural evolution and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Titania-lanthanum phosphate photoactive and hydrophobic new generation catalyst

Titania-lanthanum phosphate nanocomposites with multifunctional properties have been synthesized by aqueous sol-gel method. The precursor sols with varying TiO{sub 2}:LaPO{sub 4} ratios were applied as thin coating on glass substrates in order to be transparent, hydrophobic, photocatalytically active coatings. The phase compositions of the composite powders were identified by powder X-ray diffraction (XRD) and high-resolution transmission electron microscopy (HR-TEM). The anatase phase of TiO{sub 2} in TiO{sub 2}-LaPO{sub 4} composite precursors was found to be stable even on annealing at 800 deg. C. The glass substrates, coated with TL1 (TiO{sub 2}-LaPO{sub 4} composition with 1 mol% LaPO{sub 4}) and TL50 (composite precursor containing TiO{sub 2} and LaPO{sub 4} with molar ratio 1:1) sols and annealed at 400 deg. C, produced contact angles of 74 deg. and 92 deg., respectively, though it is only 62 deg. for pure TiO{sub 2} coating. The glass substrates, coated with TL50 sol, produced surfaces with relatively high roughness and uneven morphology. The TL1 material, annealed at 800 deg. C, has shown the highest UV photoactivity with an apparent rate constant, k{sub app}=24x10{sup -3} min{sup -1}, which is over five times higher than that observed with standard Hombikat UV 100 (k{sub app}=4x10{sup -3} min{sup -1}). The photoactivity combined with a moderate contact angle (85.3 deg.) shows that this material has a promise as an efficient self-cleaning precursor. - Graphical abstract: Multifunctional TiO{sub 2}-LaPO{sub 4} composite stabilizes anatase phase with enhanced photocatalytic activity, and moderately higher hydrophobicity is a promising material for self-cleaning application. Highlights: > Titania-lanthanum phosphate nanocomposites were synthesized by aqueous sol-gel method. > Transparent, hydrophobic, photoactive coatings were developed on glass substrates. > The glass substrates, coated with TL1 annealed at 400 deg. C, produced a contact angle of 74 deg. > The TL1 material at 800 deg. C has shown the highest UV photoactivity (k{sub app}=24x10{sup -3} min{sup -1}). > Photoactivity and moderate contact angle show that this is an efficient self-cleaning precursor.

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

Functionalization of polymer powders for SLS-processes using an atmospheric plasma jet in a fluidized bed reactor

Recently additive manufacturing processes such as selective laser sintering (SLS) of polymers have gained more importance for industrial applications [1]. Tailor-made modification of polymers is essential in order to make these processes more efficient and to cover the industrial demands. The so far used polymer materials show weak performance regarding the mechanical stability of processed parts. To overcome this limitation, a new route to functionalize the surface of commercially available polymer particles (PA12; PE-HD; PP) using an atmospheric plasma jet in combination with a fluidized bed reactor has been investigated. Consequently, an improvement of adhesion and wettability [2] of the polymer surface without restraining the bulk properties of the powder is achieved. The atmospheric plasma jet process can provide reactive species at moderate temperatures which are suitable for polymer material. The functionalization of the polymer powders improves the quality of the devices build in a SLS-process.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

A phase-field model for non-isothermal phase transformation and plasticity in polycrystalline yttria-stabilized tetragonal zirconia

Here we propose an elastoplastic phase-field (PF) model to investigate the mechanics of tetragonal-to-monoclinic phase transformation (TMPT) and elastoplastic deformation of polycrystalline yttria-stabilized tetragonal zirconia (YSTZ). A Landau polynomial with non-vanishing chemical energy at the equilibrium temperature is introduced to account for the actual formation energies of the phases. The effects of different grain orientations, latent heat, and temperature on TMPT and deformation mechanisms are considered. The suppressive transformation effects of the grain boundaries (GBs) is modeled using an inhomogeneous kinetic coefficient in the bulk and GBs. The simulation results for single crystals demonstrate the capability of the model to reproduce the orientation-dependent compressive deformation of YSTZ similar to atomistic simulations and micropillar experiments. The single crystal with [100] crystallographic orientation along the loading direction (SC[100]) displays both TMPT and plasticity, SC[101] experiences only phase transformation, while SC[001] undergoes only plastic yielding. The TMPT induced by compressive loading exhibits shape memory effect (SME) below the equilibrium transformation temperature and pseudoelasticity above it, while the critical transformation stress increases with increasing loading temperature. The irrecoverable plastic strain is found to trap a part of the monoclinic phase, which prevents a complete reverse transformation. The polycrystalline cases also display SME and PE at low and high temperatures, respectively. Due to the orientation differences between grains and the stress concentrations at geometric nonlinearities, plastic deformation occurs in polycrystalline YSTZ for an applied load less than the yield stress. The results suggest a possible limitation of plasticity and an improvement of the shape recovery of YSTZ if one can control the orientation of the grains and/or increase the density of stacking faults at the GBs during material processing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Formation enthalpies of LaLn'O{sub 3} (Ln'=Ho, Er, Tm and Yb) interlanthanide perovskites

High-temperature oxide melt solution calorimetry using 3Na{sub 2}O·MoO{sub 3} at 802 °C was performed for interlanthanide perovskites LaLn'O{sub 3} (Ln'=Ho, Er, Tm and Yb) and lanthanide oxides (La{sub 2}O{sub 3}, Ho{sub 2}O{sub 3}, Er{sub 2}O{sub 3}, Tm{sub 2}O{sub 3} and Yb{sub 2}O{sub 3}). The enthalpies of formation of these interlanthanide perovskites from binary lanthanide oxides at room temperature (25 °C) were determined to be −8.3±3.4 kJ/mol for LaHoO{sub 3}, −9.9±3.0 kJ/mol for LaErO{sub 3}, −10.8±2.7 kJ/mol for LaTmO{sub 3} and −12.3±2.9 kJ/mol for LaYbO{sub 3}. There is a roughly linear relationships between these enthalpy values and the tolerance factor for these and for other LaM{sup 3+}O{sub 3} (M=In, Sc, Ga, Al, Fe and Cr) perovskites, confirming that the distortion of the perovskites as results from ionic radius difference of A-site and B-site cations, is the main factor determining the stability of these compounds. - Graphical abstract: A linear relationship between the enthalpy of formation and the tolerance factor for interlanthanide LaLn'O{sub 3} (Ln'=Ho, Er, Tm, and Yb) and other LaM{sup 3+}O{sub 3} (M=In, Sc, Ga, Al, Fe and Cr) perovskites. - Highlights: • Interlanthanide perovskites were synthesized by solid state reactions. • Their enthalpies of formation were measured by oxide melt solution calorimetry. • ΔH{sub f,ox} shows a linear relationship with tolerance factor.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Current driven magnetization dynamics of a self-polarised synthetic ferrimagnet

Spin torque driven excitations in spin valves and tunnel junctions are often investigated for a two magnetic layer system for which a polarizer (fixed magnetization) and a free layer can be distinguished. In the search for improved microwave properties and to understand the role of different coupling mechanisms between the magnetic layers, here, the excitation spectrum of an exchange coupled two layer synthetic ferrimagnet (SyF) system is investigated numerically with spin momentum transfer acting on both layers simultaneously. This self-polarised two layer system does not contain an external polarizer, and excitation of coupled modes arises due to the mutual spin transfer torque and the Ruderman-Kittel-Kasuya-Yosida interlayer exchange coupling. The current-field state diagrams of static and dynamic states are reported as a function of the interlayer exchange coupling strength. The numerically determined critical boundaries are well reproduced by an analytical stability analysis. The dynamic steady states reveal an optic-like mode at low magnetic fields, which becomes progressively acoustic-like for increased magnetic fields and currents. The frequency of these modes can be tuned by the film thickness and the strength of the interlayer exchange interaction. The results presented here will provide an important guide for designing spin torque oscillators that exploit the dynamic coupling between layers and, furthermore, they will provide a basis to test analytical models of spin torque driven coupled excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Study of optical properties of Erbium doped Tellurite glass-polymer composite

Chalcogenide glasses have wide applications in optical device technology. But it has some disadvantages like thermal instability. Among them Tellurite glasses exhibits high thermal Stability. Doping of rare earth elements into the Tellurite glasses improve its optical properties. To improve its mechanical properties composites of this Tellurite glasses with polymer are prepared. Bulk samples of Er{sub 2}O{sub 3} doped TeO{sub 2}‐WO{sub 3}‐La{sub 2}O{sub 3} Tellurite glasses are prepared from high purity oxide mixtures, melting in an alumina crucible in air atmosphere. Composites of this Tellurite glasses with polymer are prepared by powder mixing method and the thin films of these composites are prepared using polymer press. Variations in band gap of these composites are studied from the UV/Vis/NIR absorption.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗