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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of Zn-doping on structural and magnetic properties of copper ferrite nanoparticles

The nanoparticles of CuFe{sub 2}O{sub 4} (CF) and Cu{sub 0.8}Zn{sub 0.2}Fe{sub 2}O{sub 4} (CZF) were synthesized using co-precipitation method to study the effect of Zn doping in Cu-ferrite. The X-ray diffraction (XRD) patterns were well fitted with two-phase structure using Rietveld analysis as Fd-3 m space group (spinel system) and C12/c1 space group (monoclinic system CuO-phase). The average crystallite size of the CF and CZF nanoparticles for spinel structure are 6 and 7 nm respectively. The spinel phase fraction is increased from 56% to 71% with Zn-doping of 20% in CF. The transmission electron micrograph analysis showed the narrow size distribution for CZF nanoparticles. The magnetization plots as a function of magnetic field (M (H)) of CF and CZF nanoparticles indicate superparamagnetic behavior. The magnetization is increased with Zn-doping in CF. The stable spinel Cu-ferrite can be obtained with Zn-doping in CF.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Shear assisted processing and extrusion of enhanced strength aluminum alloy tubing

Hollow extrusions are used in many industries to make strong, lightweight, and affordable structures. Shear Assisted Processing and Extrusion (ShAPE) enables the extrusion of many alloys, often with noteworthy properties. In this investigation, ShAPE was used to extrude 1 and 2 mm wall tubes of aluminum alloy 6063 measuring 12 mm in diameter at extrusion speeds up to 3.8 m/min. This speed is 10 and 15 times faster than has been reported for any alloy using ShAPE and friction stir back extrusion, respectively. Increasing the extrusion speed from 0.7 to 3.8 m/s resulted in using 68% less process energy at steady state. Microstructural analysis and tensile testing were performed on as-extruded tubes and tubes with a direct T5 heat treatment. Grain refinement from 65 µm to below 20 µm was observed. Growth of macroscale Mg 2 Si strengthening precipitates was not observed. ShAPE processing resulted in recrystallization, and extrusion speed was shown to influence final extrudate texture. Here, transmission electron microscopy analysis revealed that the as-extruded microstructure was free of nanoscale ß" strengthening precipitates. Nanoscale ß" was prominent in direct-aged (T5) ShAPE tubes, similar to a slightly over-aged conventional T6 microstructure. As-extruded tubes had ultimate tensile strengths on par with conventional T5 extrusions and approximately double the total elongation. Tubes that underwent a T5 heat treatment had yield and ultimate strengths averaging 198 and 234 MPa, respectively, with an average total elongation of 11%. The tensile test results are comparable to a conventional T6 heat treatment, but without the solutionization heat treatment step. Mechanical properties either remained flat or improved with increased extrusion speed, which suggests that ShAPE can be scaled up to an industrial process to create energy- and economically efficient high-strength extrusions.

36 MATERIALS SCIENCE↗
DOE OSTI2019

eIFiso4G Augments the Synthesis of Specific Plant Proteins Involved in Normal Chloroplast Function

The plant-specific translation initiation complex eIFiso4F is encoded by three genes in Arabidopsis ( Arabidopsis thaliana )—genes encoding the cap binding protein eIFiso4E ( eifiso4e ) and two isoforms of the large subunit scaffolding protein eIFiso4G ( i4g1 and i4g2 ). To quantitate phenotypic changes, a phenomics platform was used to grow wild-type and mutant plants ( i4g1 , i4g2 , i4e , i4g1 x i4g2 , and i4g1 x i4g2 x i4e [ i4f ]) under various light conditions. Mutants lacking both eIFiso4G isoforms showed the most obvious phenotypic differences from the wild type. Two-dimensional differential gel electrophoresis and mass spectrometry were used to identify changes in protein levels in plants lacking eIFiso4G. Four of the proteins identified as measurably decreased and validated by immunoblot analysis were two light harvesting complex binding proteins 1 and 3, Rubisco activase, and carbonic anhydrase. The observed decreased levels for these proteins were not the direct result of decreased transcription or protein instability. Chlorophyll fluorescence induction experiments indicated altered quinone reduction kinetics for the double and triple mutant plants with significant differences observed for absorbance, trapping, and electron transport. Transmission electron microscopy analysis of the chloroplasts in mutant plants showed impaired grana stacking and increased accumulation of starch granules consistent with some chloroplast proteins being decreased. Rescue of the i4g1 x i4g2 plant growth phenotype and increased expression of the validated proteins to wild-type levels was obtained by overexpression of eIFiso4G1. These data suggest a direct and specialized role for eIFiso4G in the synthesis of a subset of plant proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Experimental Investigation and Monte Carlo Simulation of Quasielastic Electron Scattering From Helium-3 Clusters in Helium-4

Experiment E04-018 was conducted in Hall A of the Jefferson National Laboratory (JLab) from November 2006 through July 2007. The experiment used the two superconducting, high-resolution magnetic spectrometers of Hall A to detect scattered electrons and recoil nuclei. One goal of this experiment was to provide accurate data on the elastic charge form factor of 4He to high momentum transfers (up to Q2 = 77 fm?2). The purpose of this thesis is to analyze and simulate a very unique and unexpected class of data from this experiment. The work performed involved the analysis of electron scattering data with the 4He target of the JLab E04-018 experiment and Monte Carlo simulation studies of elastic and quasielastic electron scattering from the 4He and 3He few-body nuclear systems. The results of this experiment and the simulations provide insights into the existence of A = 3 clustering in 4He, and possibly in heavier nuclei.

Alahmade, Walaa↗
DOE OSTI2015

Defect induced d{sup 0} ferromagnetism in a ZnO grain boundary

Several experimental studies have referred to the grain boundary (GB) defect as the origin of ferromagnetism in zinc oxide (ZnO). However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and the effect of point defects in a ZnO GB using the generalized gradient approximation+U approximation. The relaxed GB possesses large periodicity and channels with 8 and 10 numbered atoms having 4 and 3 fold coordination. The Zn vacancy (V{sub Zn}) shows a tendency to be attracted to the GB, relative to the bulk-like region. Although no magnetization is obtained from point defect-free GB, V{sub Zn} induces spin polarization as large as 0.68 μ{sub B}/atom to the O sites at the GB. Ferromagnetic exchange energy >150 eV is obtained by increasing the concentration of V{sub Zn} and by the injection of holes into the system. Electronic structure analysis indicates that the spin polarization without external dopants originates from the O 2p orbitals, a common feature of d{sup 0} semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Switchable wetting of oxygen-evolving oxide catalysts

The surface wettability of catalysts is typically controlled via surface treatments that promote catalytic performance. Here we report on potential-regulated hydrophobicity/hydrophilicity at cobalt-based oxide interfaces with an alkaline solution. The switchable wetting of single particles, directly related to their activity and stability towards the oxygen evolution reaction, was revealed by electrochemical liquid-phase transmission electron microscopy. Analysis of the movement of the liquid in real time revealed distinctive wettability behaviour associated with specific potential ranges. At low potentials, an overall reduction of the hydrophobicity of the oxides was probed. Upon reversible reconstruction towards the surface oxyhydroxide phase, electrowetting was found to cause a change in the interfacial capacitance. At high potentials, the evolution of molecular oxygen, confirmed by operando electron energy-loss spectroscopy, was accompanied by a globally thinner liquid layer. This work directly links the physical wetting with the chemical oxygen evolution reaction of single particles, providing fundamental insights into solid–liquid interfacial interactions of oxygen-evolving oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Interfacial analysis of the ex-situ reinforced phase of a laser spot welded Zr-based bulk metallic glass composite

To study the interfacial reaction of the ex-situ reinforced phase (Ta) of a Zr-based ((Zr{sub 48}Cu{sub 36}Al{sub 8}Ag{sub 8})Si{sub 0.75} + Ta{sub 5}) bulk metallic glass composite after laser spot welding, the interfacial regions of the reinforced phases located at specific zones in the welds including the parent material, weld fusion zone and heat affected zone were investigated. Specimen preparation from the specific zones for transmission electron microscopy analysis was performed using the focused ion beam technique. The test results showed that the reinforced phases in the parent material, weld fusion zone and heat affected zone were all covered by an interfacial layer. From microstructure analysis, and referring to the phase diagram, it was clear that the thin layers are an intermetallic compound ZrCu phase. However, due to their different formation processes, those layers show the different morphologies or thicknesses. - Highlights: • An ex-situ Zr-based BMG composite was laser spot welded. • The interfacial regions of the RPs located at PM, WFZ and HAZ were investigated. • The RPs in the PM, WFZ and HAZ were all covered by a ZrCu interfacial layer. • Due to different formation processes, those layers show the different morphology.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A mobile system for a comprehensive online-characterization of nanoparticle aggregates based on wide-angle light scattering and laser-induced incandescence

A mobile demonstrator for the comprehensive online-characterization of gas-borne nanoparticle aggregates is presented. Two optical measurement techniques are combined, both utilizing a pulsed Nd:YAG laser as light source. Aggregate size and fractal dimension are measured by Wide-Angle Light Scattering (WALS). An ellipsoidal mirror images elastically scattered light from scattering angles between 10° and 165° onto a CCD-camera chip resulting in an almost complete scattering diagram with high angular resolution. Primary particle size and volume fraction are measured by time-resolved Laser-Induced Incandescence (TiRe-LII). Here, particles are heated up to about 3000 K by the short laser pulse, the enhanced thermal radiation signal is detected with gated photomultiplier tubes. Analysis of the signal decay time and maximum LII-signal allows for the determination of primary particle diameter and volume fraction. The performance of the system is demonstrated by combined measurements on soot nanoparticle aggregates from a soot aerosol generator. Particle and aggregate sizes are varied by using different equivalence ratios of the combustion in the generator. Soot volume fraction can be adjusted by different levels of dilution with air. Online-measurements were carried out demonstrating the favorable performance of the system and the potential for industrial applications such as process control and product development. The particle properties obtained are confirmed through transmission electron microscopy analysis on representative samples.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Synthesis and single-crystal structure determination of the zinc nitride halides Zn{sub 2}NX (X=Cl, Br, I)

A series of zinc nitride halides, Zn{sub 2}NX (X=Cl, Br, I), has been synthesized from solid–liquid reactions of zinc nitride with the respective zinc halides under vacuum, and their crystal structures were determined using single-crystal and powder X-ray diffraction. While Zn{sub 2}NCl and Zn{sub 2}NBr crystallize in the acentric orthorhombic space group Pna2{sub 1}, Zn{sub 2}NI adopts the centrosymmetric space group Pnma; Zn{sub 2}NCl and Zn{sub 2}NBr can be considered to belong to the anti-β-NaFeO{sub 2} type, and Zn{sub 2}NI is closely related. Each N{sup 3−} is tetrahedrally coordinated by zinc atoms, and the X{sup −} anions are located in the vacancies of the framework formed by corner-sharing [NZn{sub 4}] tetrahedra. According to TGA/DTA analyses, the Zn{sub 2}NX compounds exhibit good thermal stability. The electronic structure has been analyzed by employing density-functional theory and the HSE06 hybrid functional. - Graphical abstract: Zn{sub 2}NCl, Zn{sub 2}NBr, and Zn{sub 2}NI have been synthesized, and their crystal structures (Cl and Br phases: Pna2{sub 1}; I phase: Pnma) have been determined from XRD; the direct band gap of Zn{sub 2}NCl is theoretically (HSE06 hybrid functional) predicted as 3.7 eV. - Highlights: • Zn{sub 2}NCl, Zn{sub 2}NBr, and Zn{sub 2}NI have been synthesized from solid–liquid reactions. • The crystal structures of Zn{sub 2}NCl, Zn{sub 2}NBr, and Zn{sub 2}NI have been determined from single-crystal X-ray diffraction. • Zn{sub 2}NCl and Zn{sub 2}NBr crystallize in the acentric space group Pna2{sub 1} whereas Zn{sub 2}NI adopts the centrosymmetric space group Pnma. • Zn{sub 2}NCl and Zn{sub 2}NBr are stable up to 750 °C whereas Zn{sub 2}NI decays at 600 °C already. • The direct band gap of Zn{sub 2}NCl is theoretically predicted as 3.7 eV using the HSE06 hybrid functional.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Communication: Localized molecular orbital analysis of the effect of electron correlation on the anomalous isotope effect in the NMR spin-spin coupling constant in methane

We discuss the effect of electron correlation on the unexpected differential sensitivity (UDS) in the {sup 1}J(C–H) coupling constant of CH{sub 4} using a decomposition into contributions from localized molecular orbitals and compare with the {sup 1}J(N–H) coupling constant in NH{sub 3}. In particular, we discuss the well known fact that uncorrelated coupled Hartree-Fock (CHF) calculations are not able to reproduce the UDS in methane. For this purpose we have implemented for the first time a localized molecular orbital analysis for the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes—SOPPA(CCSD) in the DALTON program. Comparing the changes in the localized orbital contributions at the correlated SOPPA and SOPPA(CCSD) levels and at the uncorrelated CHF level, we find that the latter overestimates the effect of stretching the bond between the coupled atoms on the contribution to the coupling from the localized bonding orbital between these atoms. This disturbs the subtle balance between the molecular orbital contributions, which lead to the UDS in methane.

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

Measurements of structures and concentrations of carbon particle species in premixed flames by the use of in-situ wide angle X-ray scattering

In-situ wide-angle X-ray scattering (WAXS) measurements have been conducted on atmospheric-pressure fuel-rich premixed freely propagating ethylene/oxygen flames with argon and nitrogen dilution. In this work, a novel analysis methodology able to provide quantitative information on soot/carbon particle species and concentrations was tested under heavy sooting conditions. The particle composition and concentrations were retrieved by fitting theoretical calculations of structural components from major molecular and nanometric species to the experimental WAXS data. The results show that argon dilution yields predominantly graphenelike components that are less stacked and amorphous carbon that is less structured than under nitrogen dilution. This finding was later confirmed by electron microscopy analysis on samples extracted from similar flames. In addition, the WAXS showed that most of the carbon present in the flames was bound as particles. These results constitute some of the first in-situ observations on structures and concentrations of carbon species in laboratory burner flames operating without stabilization plates.

Concentrations↗
DOE OSTI2015

Effect of isovalent non-magnetic Fe-site doping on the electronic structure and spontaneous polarization of BiFeO{sub 3}

We report the results of our first-principles calculations on the effect of isovalent, non-magnetic, Al{sup 3+} ion doping on the electronic structure and spontaneous polarization of multiferroic BiFeO{sub 3}. Our calculations reveal that Al{sup 3+} doping in BiFeO{sub 3} results in the reduction of Fe–O–Fe bond angle, leading to the weakening of antiferromagnetic superexchange interaction, further substantiated by the reduction of exchange interaction constant with increasing doping level. Lowering of well-depth is suggestive of reduced switching potential and improved P-E loop with lowered coercivity. Chemical bonding analysis by electron localization function shows that cation–oxygen bonding is of mixed ionic–covalent character, with marginal increase in the covalent character with increasing doping concentration. Large spontaneous polarization of undoped BiFeO{sub 3} is retained with lower doping level (6.25%), while for higher doping content (31.25%), the spontaneous polarization is reduced, primarily due to larger c/a ratio at higher doping level.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Phases and interfaces from real space atomically resolved data: Physics-based deep data image analysis

Advances in electron and scanning probe microscopies have led to a wealth of atomically resolved structural and electronic data, often with ~1–10 pm precision. However, knowledge generation from such data requires the development of a physics-based robust framework to link the observed structures to macroscopic chemical and physical descriptors, including single phase regions, order parameter fields, interfaces, and structural and topological defects. Here, we develop an approach based on a synergy of sliding window Fourier transform to capture the local analog of traditional structure factors combined with blind linear unmixing of the resultant 4D data set. This deep data analysis is ideally matched to the underlying physics of the problem and allows reconstruction of the a priori unknown structure factors of individual components and their spatial localization. We demonstrate the principles of this approach using a synthetic data set and further apply it for extracting chemical and physically relevant information from electron and scanning tunneling microscopy data. Furthermore, this method promises to dramatically speed up crystallographic analysis in atomically resolved data, paving the road toward automatic local structure–property determinations in crystalline and quasi-ordered systems, as well as systems with competing structural and electronic order parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Mechanical behavior and microstructure of Ti{sub 20}Hf{sub 20}Zr{sub 20}Ta{sub 20}Nb{sub 20} high-entropy alloy loaded under quasi-static and dynamic compression conditions

The microstructure and the mechanical behavior of equimolar Ti{sub 20}Hf{sub 20}Zr{sub 20}Ta{sub 20}Nb{sub 20} high-entropy alloy in a wide range of initial strain rates between ~ 10{sup −3} s{sup −1} and ~ 3.4 × 10{sup 3} s{sup −1} were studied. A significant increment in the yield strength with increasing strain rate was observed. The yield strength at ~ 3.4 × 10{sup 3} s{sup −1} was about 40% higher than that measured at ~ 10{sup −3} s{sup −1}. Analysis by electron backscatter diffraction shows that in the low strain rate regime (up to ~ 10 s{sup −1}) the deformation occurs mainly in evenly distributed bands, while in the dynamic regime the deformation is strongly localized in macroscopic shear bands accompanied by softening even after the onset of yielding. The Kernel Average Misorientation technique reveals a high level of lattice rotation within these bands that also carries intense shear. In addition, X-ray diffraction line profile analysis indicates that the sharp increase in the flow stress is mostly related to an increase of the dislocation density. - Highlights: • Strain rate effect on the plastic behavior of Ti{sub 20}Hf{sub 20}Zr{sub 20}Ta{sub 20}Nb{sub 20} HEA was studied. • Low strain rate regime was characterized by a continuous hardening. • At high strain rates softening occurred shortly after the onset of yielding. • Intense strain localization in shear bands occurred in the high strain rate regime. • High dislocation density explained the upturn of flow stress at high strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ag nanowire percolating network embedded in indium tin oxide nanoparticles for printable transparent conducting electrodes

Solution-based printable transparent conducting electrodes consisting of Ag nanowire (NW) and indium tin oxide (ITO) nanoparticles (NPs) were fabricated by simple brush painting at room temperature under atmospheric ambient conditions. Effectively embedding the Ag NW percolating network into the ITO NPs provided a conduction path, led to a metallic conduction behavior of the ITO NPs/Ag NW/ITO NPs multilayer and supplied electrons into the ITO NPs. The optimized ITO NPs/Ag NW/ITO NPs multilayer showed a sheet resistance of 16.57 Ω/sq and an optical transparency of 79.50% without post annealing. Based on high resolution transmission electron microscope analysis, we investigated the microstructure and interface structure of the ITO NPs/Ag NW/ITO NPs multilayer electrodes and suggested a possible mechanism to explain the low resistivity of the multilayers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Atomic resolution strain analysis in highly textured FePt thin films

In this work, we present a detailed investigation of FePt-substrate interfaces and their influence towards the microstructural and magnetic configurations of the resulting metallic films. Discontinuous FePt films of roughly 15 nm thickness are deposited at 750 °C on MgO, MgAl{sub 2}O{sub 4}, SrTiO{sub 3}, and (La,Sr)(Al,Ta)O{sub 3} single-crystalline substrates. All of these films mainly show out-of-plane textured FePt islands; however, fractions of L1{sub 2} and in-plane oriented crystals are observed for the films on substrates with reduced lattice mismatch. Reduced easy axis coercivities and enhanced hard axis remanence values affirm this observation. Moreover, quantitative high-resolution transmission electron microscope analysis reveals that the reduced lattice mismatch results in a decreased density of dislocations, especially misfit dislocations, at the FePt-substrate interface. To further extend the research, carbon-doped FePt+32%C films are deposited on single-crystalline and sputtered MgO at 750 °C and 650 °C, respectively, to characterize the influence of a segregating media and reduced grain size. A comparison to the pure FePt sample reveals that the presence of seed layer grain boundaries leads to an increased fraction of in-plane oriented material, while the density of misfit dislocations solely depends on the degree of lattice mismatch.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Thermal Stability of Quasi-1D NbS 3 Nanoribbons and Their Transformation to 2D NbS 2 : Insights from in Situ Electron Microscopy and Spectroscopy

Here in situ electron microscopy imaging and spectroscopy enabled us to study the evolution of quasi-1D NbS 3 -IV nanoribbons with respect to morphology and chemical structure at temperatures between room temperature and 1000 °C. Scanning transmission electron microscopy (STEM) experiments included imaging in the secondary electron, (transmitted) bright field, and high-angle annular dark-field modes while operating in the low kV regime. The results showed that NbS 3 -IV samples transform dramatically from smooth nanoribbons into highly textured configurations featuring polyhedral divots and steps. Similar in situ heating experiments conducted with aberration-corrected STEM revealed that bilayers of NbS 3 -IV chains convert topotactically into aligned 2H-NbS 2 sheets upon loss of sulfur. Atomic resolution imaging, fast Fourier transform analysis, and electron energy loss spectroscopy confirmed these chemical changes, from which we propose an atomistic mechanism for the NbS 3 -IV → 2H-NbS 2 conversion.

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

Optimization of processing parameters on the controlled growth of c-axis oriented ZnO nanorod arrays

Optimization of the growth time parameter was conducted to synthesize high-quality c-axis ZnO nanorod arrays. The effects of the parameter on the crystal growth and properties were systematically investigated. Our studies confirmed that the growth time influence the properties of ZnO nanorods where the crystallite size of the structures was increased at higher deposition time. Field emission scanning electron microsope analysis confirmed the morphologies structure of the ZnO nanorods. The ZnO nanostructures prepared under the optimized growth conditions showed an intense XRD peak which reveal a higher c-axis oriented ZnO nanorod arrays thus demonstrating the formation of defect free structure.

77 NANOSCIENCE AND NANOTECHNOLOGY↗