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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 1,729 records · Page 96
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Analysis of double stub tuner control stability in a many element phased array antenna with strong cross-coupling

Active stub tuning with a fast ferrite tuner (FFT) allows for the system to respond dynamically to changes in the plasma impedance such as during the L-H transition or edge localized modes (ELMs), and has greatly increased the effectiveness of fusion ion cyclotron range of frequency systems. A high power waveguide double-stub tuner is under development for use with the Alcator C-Mod lower hybrid current drive (LHCD) system. Exact impedance matching with a double-stub is possible for a single radiating element under most load conditions, with the reflection coefficient reduced from Γ to Γ{sup 2} in the “forbidden region.” The relative phase shift between adjacent columns of a LHCD antenna is critical for control of the launched n{sub ∥} spectrum. Adding a double-stub tuning network will perturb the phase of the forward wave particularly if the unmatched reflection coefficient is high. This effect can be compensated by adjusting the phase of the low power microwave drive for each klystron amplifier. Cross-coupling of the reflected power between columns of the launcher must also be considered. The problem is simulated by cascading a scattering matrix for the plasma provided by a linear coupling model with the measured launcher scattering matrix and that of the FFTs. The solution is advanced in an iterative manner similar to the time-dependent behavior of the real system. System performance is presented under a range of edge density conditions from under-dense to over-dense and a range of launched n{sub ∥}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Monoxides of small terbium clusters: A density functional theory investigation

To investigate the effect of oxygen atom on the geometrical structures, electronic, and magnetic properties of small terbium clusters, we carried out the first-principles calculations on Tb{sub n}O (n = 1-14) clusters. The capping of an oxygen atom on one trigonal-facet of Tb{sub n} structures is always favored energetically, which can significantly improve the structural stability. The far-infrared vibrational spectroscopies are found to be different from those of corresponding bare clusters, providing a distinct signal to detect the characteristic structures of Tb{sub n}O clusters. The primary effect of oxygen atom on magnetic properties is to change the magnetic orderings among Tb atoms and to reduce small of local magnetic moments of the O-coordinated Tb atoms, both of which serve as the key reasons for the experimental magnetic evolution of an oscillating behavior. These calculations are consistent with, and help to account for, the experimentally observed magnetic properties of monoxide Tb{sub n}O clusters [C. N. Van Dijk et al., J. Appl. Phys. 107, 09B526 (2010)].

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Electronic structure, stability, and oxidation of boron-magnesium clusters and cluster solids

Electronic structure studies on Mg{sub m}B{sub n}{sup −} (1 ≤ n ≤ 15, 0 ≤ m ≤ 3) clusters have been performed to identify the nature of bonding and the origin of stability in the mixed clusters. Boron clusters are found to have planar structures marked by tangential, radial, and π aromaticity. The maximum stability is achieved for when all three types of aromaticity are quenched. The ring like B{sub n}{sup −} clusters are shown to be electron deficient for n = 6-8, and the addition of Mg atoms is found to enhance the stability of the boron cluster through ionic bonding that quenches the aromaticity and produces umbrella-like structures. Several species including MgB{sub 6}{sup −}, MgB{sub 8}{sup −}, Mg{sub 2}B{sup −}, and Mg{sub 3}B{sub 7}{sup −} are found to have the largest Mg binding energies due to this mechanism. The transfer of a single electron from the Mg atom to the boron cluster results in a Mg atom with a half-filled 3s orbital that may serve as an ignition center for combustion. Studies on the MgB{sub 7} and MgB{sub 4} cluster solids indicate that they are constructed from icosahedral and umbrella-like motifs and are semiconductors with band gap energies of 1.46 eV and 0.41 eV, respectively.

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

All-perovskite transparent high mobility field effect using epitaxial BaSnO{sub 3} and LaInO{sub 3}

We demonstrate an all-perovskite transparent heterojunction field effect transistor made of two lattice-matched perovskite oxides: BaSnO{sub 3} and LaInO{sub 3}. We have developed epitaxial LaInO{sub 3} as the gate oxide on top of BaSnO{sub 3}, which were recently reported to possess high thermal stability and electron mobility when doped with La. We measured the dielectric properties of the epitaxial LaInO{sub 3} films, such as the band gap, dielectric constant, and the dielectric breakdown field. Using the LaInO{sub 3} as a gate dielectric and the La-doped BaSnO{sub 3} as a channel layer, we fabricated field effect device structure. The field effect mobility of such device was higher than 90 cm{sup 2} V{sup −1} s{sup −1}, the on/off ratio was larger than 10{sup 7}, and the subthreshold swing was 0.65 V dec{sup −1}. We discuss the possible origins for such device performance and the future directions for further improvement.

36 MATERIALS SCIENCE↗
DOE OSTI2015

High mobility amorphous InGaZnO{sub 4} thin film transistors formed by CO{sub 2} laser spike annealing

Amorphous InGaZnO{sub 4} (a-IGZO) thin film transistors (TFTs) hold great potential for large area and flexible electronics with current research focused on improving the mobility and stability. In this work, we report on properties of IGZO TFTs fabricated using laser spike annealing (LSA) with a scanned continuous wave CO{sub 2} laser. For peak annealing temperatures near 430 °C and a 1 ms dwell, TFTs exhibit saturation field-effect mobilities above 70 cm{sup 2}/V-s (V{sub on} ∼ −3 V), a value over 4 times higher than furnace-annealed control samples (∼16 cm{sup 2}/V-s). A model linking oxygen deficient defect structures with limited structural relaxation after the LSA anneal is proposed to explain the observed high mobility. This mobility is also shown to be comparable to the estimated trap-free mobility in oxide semiconductors and suggests that shallow traps can be removed by transient thermal annealing under optimized conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

LONG-TERM CALIBRATION STABILITY OF A RADIO ASTRONOMICAL PHASED ARRAY FEED

There are many challenges associated with the implementation of a phased array feed for radio astronomy applications. Among these is the need to have an adequate set of calibration measurements so that reliable beamformers can be computed. Changes in the operating environment and temporal gain drift in the electronics contribute to calibration drift, which affects the beamformer performance. We will show that calibration measurements are relatively stable over a 5 day period and may remain so for up to 70 days or longer. We have incorporated the use of a calibration update system that has the potential to refresh a set of old calibrators, specifically correcting for electronic gain drift. However, the long-term variations that are present with fresh, current calibrators are greater than the degradation due to using an old calibration set, suggesting that, at this time, there is not a need for sophisticated calibration update systems or algorithms.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Highly efficient inverted top emitting organic light emitting diodes using a transparent top electrode with color stability on viewing angle

We report a highly efficient phosphorescent green inverted top emitting organic light emitting diode with excellent color stability by using the 1,4,5,8,9,11-hexaazatriphenylene-hexacarbonitrile/indium zinc oxide top electrode and bis(2-phenylpyridine)iridium(III) acetylacetonate as the emitter in an exciplex forming co-host system. The device shows a high external quantum efficiency of 23.4% at 1000 cd/m{sup 2} corresponding to a current efficiency of 110 cd/A, low efficiency roll-off with 21% at 10 000 cd/m{sup 2} and low turn on voltage of 2.4 V. Especially, the device showed very small color change with the variation of Δx = 0.02, Δy = 0.02 in the CIE 1931 coordinates as the viewing angle changes from 0° to 60°. The performance of the device is superior to that of the metal/metal cavity structured device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Influence of hydrogen on the structure and stability of ultra-thin ZnO on metal substrates

We investigate the atomic and electronic structure of ultra-thin ZnO films (1 to 4 layers) on the (111) surfaces of Ag, Cu, Pd, Pt, Ni, and Rh by means of density-functional theory. The ZnO monolayer is found to adopt an α-BN structure on the metal substrates with coincidence structures in good agreement with experiment. Thicker ZnO layers change into a wurtzite structure. The films exhibit a strong corrugation, which can be smoothed by hydrogen (H) adsorption. An H over-layer with 50% coverage is formed at chemical potentials that range from low to ultra-high vacuum H{sub 2} pressures. For the Ag substrate, both α-BN and wurtzite ZnO films are accessible in this pressure range, while for Cu, Pd, Pt, Rh, and Ni wurtzite films are favored. The surface structure and the density of states of these H passivated ZnO thin films agree well with those of the bulk ZnO(0001{sup ¯})-2×1-H surface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

The role of excess vacancies in stabilizing solute clusters in low-alloy steels

The formation of solute clusters in irradiated low-alloy steels, such as reactor pressure vessel steels, is a critical cause of radiation hardening and embrittlement. However, the chemical interactions among solute elements and excess vacancies remain to be fully understood. This study employs density functional theory, cluster expansion, and lattice-based Monte Carlo simulations to examine the stability and morphology of nano-size coherent solute clusters with excess vacancies. The findings reveal that excess vacancies are crucial in stabilizing and promoting the growth of Mn-Ni-Si-vacancy clusters. A minimum of seven vacancies is required for stable nucleation and growth of these clusters. These Mn-Ni-Si clusters act as defect sinks, effectively trapping and absorbing mobile vacancies generated under irradiation. Furthermore, phosphorus (P) preferentially dissolves in Mn-Ni-Si clusters due to chemical coupling with vacancies. In conclusion, this study offers new insights into solute-vacancy interactions, enhancing our understanding of solute-defect cluster formation and embrittlement in low-alloy steels.

36 - MATERIALS SCIENCE↗
DOE OSTI2014

Contrasting the experimental properties of hydrogen in SnO{sub 2}, In{sub 2}O{sub 3}, and TiO{sub 2}

IR spectroscopy has been used to investigate the properties of H and D in single crystals of the transparent conducting oxides, SnO{sub 2}, and In{sub 2}O{sub 3}. H introduces several O-H stretching lines and also the broad absorption arising from free carriers. IR spectroscopy has been used to identify the sources of n-type conductivity, its thermal stability, and the reactions of H-containing defects. The properties of OH and OD centers in TiO{sub 2}, while studied for decades, reveal new surprises and properties that are in sharp contrast to the shallow, H-related donors seen in SnO{sub 2} and In{sub 2}O{sub 3}. Recent theory and EPR experiments find that electrons in TiO{sub 2} become self-trapped at Ti sites to form small polarons. The OD center in TiO{sub 2} shows a multiline vibrational spectrum with an unusual temperature dependence that can be explained by a small polaron model with the donor electron self-trapped at different Ti sites near the OD oscillator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Hierarchical structured graphene/metal oxide/porous carbon composites as anode materials for lithium-ion batteries

Highlights: • CeO{sub 2} and Co{sub 3}O{sub 4} nanoparticles display different behavior within CMK-3. • CMK-3-CeO{sub 2} and Co{sub 3}O{sub 4} show various electrochemical properties • CMK-3-CeO{sub 2} and Co{sub 3}O{sub 4} are further wrapped by graphene nanosheets. • Graphene-encapsulated composites show better electrochemical performances. - Abstract: As a novel anode material for lithium-ion batteries, CeO{sub 2} displays imperceptible volumetric and morphological changes during the lithium insertion and extraction processes, and thereby exhibits good cycling stability. However, the low theoretical capacity and poor electronic conductivity of CeO{sub 2} hinder its practical application. In contrast, Co{sub 3}O{sub 4} possesses high theoretical capacity, but undergoes huge volume change during cycling. To overcome these issues, CeO{sub 2} and Co{sub 3}O{sub 4} nanoparticles are formed inside the pores of CMK-3 and display various electrochemical behaviors due to the different morphological structures of CeO{sub 2} and Co{sub 3}O{sub 4} within CMK-3. Moreover, the graphene/metal oxide/CMK-3 composites with a hierarchical structure are then prepared and exhibit better electrochemical performances than metal oxides with or without CMK-3. This novel synthesis strategy is hopefully employed in the electrode materials design for Li-ion batteries or other energy conversion and storage devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Energetics and diffusion of gold in bismuth telluride-based thermoelectric compounds

We investigate experimentally and theoretically the long-term chemical and morphological stability of Au contacts on Bi{sub 2}Te{sub 3}-based materials. Electron microscopy and energy dispersive spectroscopy experiments show that thermal annealing severely degrades the integrity of micron-thick Au films on n-type Bi{sub 2}Te{sub 3}, eventually leading to their complete dissolution. To explain this result, we have used density functional theory to calculate defect formation energies and diffusion barriers of Au within Bi{sub 2}Te{sub 3}. We identify an interstitial binding site consistent with previous reports of (rapid) anisotropic diffusion of Au in Bi{sub 2}Te{sub 3}. We find, however, that substitutional Au has lower formation energies. We suggest that these substitutional defects may be active in our experiments and account for the relatively long time scale of the contact degradation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Thermoelectric properties of doped BaHfO{sub 3}

We have studied the structural stability, electronic structure, optical properties and thermoelectric properties of doped BaHfO{sub 3} by full potential linearized augmented plane wave (FP-LAPW) method. The electronic structure of BaHfO{sub 3} doped with Sr shows enhances the indirect band gaps of 3.53 eV, 3.58 eV. The charge density plots show strong ionic bonding in Ba-Hf, and ionic and covalent bonding between Hf and O. Calculations of the optical spectra, viz., the dielectric function, refractive index and extinction coefficient are performed for the energy range are calculated and analyzed. Thermoelectric properties of semi conducting are also reported first time. The doped BaHfO{sub 3} is approximately wide band gap semiconductor with the large p-type Seebeck coefficient. The power factor of BaHfO{sub 3} is increased with Sr doping, decreases because of low electrical resistivity and thermal conductivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Tuning magnetic splitting of zigzag graphene nanoribbons by edge functionalization with hydroxyl groups

The electronic properties and relative stability of zigzag graphene nanoribbons are studied by varying the percentage of hydroxyl radicals for edge saturation using first principle calculations. The passivated structures of zigzag graphene nanoribbon have spin-polarized ground state with antiferromagnetic exchange coupling across the edge and ferromagnetic coupling along the edges. When the edges are specially passivated by hydroxyl, the potentials of spin exchange interaction across the two edges shift accordingly, resulting into a spin-semiconductor. Varying the concentration of hydroxyl groups can alter the maximum magnetization splitting. When the percentage of asymmetrically adsorbed hydroxyl reaches 50%, the magnetization splitting can reach a value as high as 275 meV due to the asymmetrical potential across the nanoribbon edges. These results would favor spintronic device applications based on zigzag graphene nanoribbons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural, photoconductivity, and dielectric studies of polythiophene-tin oxide nanocomposites

Highlights: • Synthesis of polythiophene-tin oxide nanocomposites confirmed by FTIR and EDAX. • SEM shows SnO{sub 2} nanoparticles embedded within polythiophene matrix. • Stability and isoelectric point suggest nanoparticle–matrix interaction. • High dielectric constant due to high Maxwell–Wagner interfacial polarization. - Abstract: Polythiophene-tinoxide (PT-SnO{sub 2}) nanocomposites were prepared by in situ chemical oxidative polymerization, in the presence of various concentrations of SnO{sub 2} nanoparticles. Samples were characterized by X-ray diffraction, Fourier-transform infrared spectroscopy, thermogravimetric analysis, X-ray photoelectron spectroscopy and Zeta potential measurements. Morphologies and elemental compositions were investigated by transmission electron microscopy, field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. The photoconductivity of the nanocomposites was studied by field-dependent dark and photo conductivity measurements. Their dielectric properties were investigated using dielectric spectroscopy, in the frequency range of 1kHz–1 MHz. The results indicated that the SnO{sub 2} nanoparticles in the PT-SnO{sub 2} nanocomposite were responsible for its enhanced dielectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Structure and Stability of GeAu{sub n}, n = 1-10 clusters: A Density Functional Study

The structures of Germanium doped gold clusters GeAu{sub n} (n = 1-10) have been investigated using ab initio calculations based on density functional theory (DFT). We have obtained ground state geometries of GeAu{sub n} clusters and have it compared with Silicon doped gold clusters and pure gold clusters. The ground state geometries of the GeAu{sub n} clusters show patterns similar to silicon doped gold clusters except for n = 5, 6 and 9. The introduction of germanium atom increases the binding energy of gold clusters. The binding energy per atom of germanium doped cluster is smaller than the corresponding silicon doped gold cluster. The HUMO-LOMO gap for Au{sub n}Ge clusters have been found to vary between 0.46 eV-2.09 eV. The mullikan charge analysis indicates that charge of order of 0.1e always transfers from germanium atom to gold atom.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Synthesis, characterization and crystal structure determination of Mn (II) ion based 1D polymer constructed from 2, 2′ bipyridyl and azide group, its thermal stability, magnetic properties and Hirshfeld surface analysis

The 1-D polymeric complex (I) is having formula [Mn(2,2′-BP).(N{sub 3}){sub 2}]{sub n}, which has been crystallized in distilled water and characterized by elemental analyses, FT-IR spectrum, powder X-ray diffraction analyses and single-crystal diffraction analysis. This polymer possesses 1D helical chains or coils where Mn–azide–Mn forms the base of the coil which is alternatively garlanded by rigid bi-pyridine rings, where coordinates are in anti-fashion. The Mn (II) ions in the repeating units are linked by two end-on azide groups which extend through the two end-to-end azide ligands to the next unit forming a 1-D polymeric chain. The present study suggests that the use of this rigid and neutral building block leads to give better arrangement of the polymeric motif with [010] chains in 2-c uninodal net. During investigation of strong or weak intermolecular interactions, X-ray diffraction analysis and Hirshfeld surface analysis give rise to comparable results but in Hirshfeld surface analysis, two-third times more results of close contacts are obtained. The fingerprint plots demonstrate that these weak non-bonding interactions are important for stabilizing the crystal packing. Magnetic properties of the complex (I) were analyzed on the basis of an alternating ferro- and antiferromagnetic Heisenberg chain of Mn (II) ions. The J-exchange parameters found are J{sub 1}=64.3 K (45.3 cm{sup −1}), and J{sub 2}=−75.7 K (−53.3 cm{sup −1}). Magnetic properties are discussed in comparison with those of other similar molecular magnets of [Mn(L–L)(N{sub 3}){sub 2}]{sub n} type. - - Highlights: • Synthesized 1-D polymeric complex of Mn (II) ions with 2, 2′ bipyridyl and azide group. • X-ray data of complex (I) is in a good agreement with TGA and other spectroscopic techniques. • DFT calculations were done and compared with the parameter of experimental and theoretical data. • Intermolecular interactions calculated by Hirshfeld surface analysis compared with X-ray data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Annealed Si/SiGeC Superlattices Studied by Dark-Field Electron Holography, ToF-SIMS and Infrared Spectroscopy

Si/SiGeC superlattices are used in the construction of new generation devices such as multichannel transistors. The incorporation of C in the SiGe layers allows for a better control of the strain and the Ge content. However the formation of {beta}-SiC clusters during annealing at high temperature limits the thermal stability of the alloy. It leads to a strong modification of the strain due to the reduction of the substitutional carbon content. Here, we investigated the behavior of Si/SiGeC superlattices that have been annealed using different characterization techniques: dark-field electron holography for the evaluation of strain; infrared spectroscopy and ToF-SIMS for the determination of the composition. It was found that after annealing at 1050 deg. C, the reduction of the substitutional C proportion leads to a recovery of the perpendicular strain in the superlattice. It was also proposed that the local arrangement of C atoms in a third nearest neighbor configuration is an intermediary step during the formation of the SiC clusters.

36 MATERIALS SCIENCE↗