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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 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2010

Collision of BEC dark matter structures and comparison with the collision of ideal gas structures

In this work we present an important feature of the Bose Einstein Condensate (BEC) dark matter model, that is, the head-on collision of BEC dark matter virialized structures. This model of dark matter is assumed to be ruled by the Schroedinger-Poisson system of equations, which is interpreted as the Gross-Pitaevskii equation with a gravitational potential sourced by the density of probability. It has been shown recently that during the collision of two structures a pattern formation in the density of probability appears. We explore the pattern formation for various initial dynamical conditions during the collision. In order to know whether or not the pattern formation is a particular property of the BEC dark matter, we compare with the collision of two structures of virialized ideal gas under similar dynamical initial conditions, which is a model more consistent with usual models of dark matter. In order to do so, we also solve Euler's equations using a smoothed particle hydrodynamics approach. We found that the collision of the ideal gas structures does not show interference patterns, which in turn implies that the pattern formation is a property of the BEC dark matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

Structural properties of fluorozirconate-based glass ceramics doped with multivalent europium

The structure/property relationships of fluorochlorozirconate glass ceramics as a function of divalent and trivalent europium (Eu) co-doping and thermal processing have been investigated; the influence of doping ratio on the formation of barium chloride (BaCl2) nanocrystals therein was elucidated. X-ray absorption near-edge structure spectroscopy shows that the post-thermal annealing changes the Eu valence of the as-poured glass slightly, but during the melting process Eu3+ is more strongly reduced to Eu2+, in particular, when doped as a chloride instead of fluoride compound. The Eu2+-to-Eu3+ doping ratio also plays a significant role in chemical equilibrium in the melt. X-ray diffraction measurements indicate that a higher Eu2+ fraction leads to a BaCl2 phase transition from hexagonal to orthorhombic structure at a lower temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Anharmonic behavior and structural phase transition in Yb{sub 2}O{sub 3}

The investigation of structural phase transition and anharmonic behavior of Yb{sub 2}O{sub 3} has been carried out by high-pressure and temperature dependent Raman scattering studies respectively. In situ Raman studies under high pressure were carried out in a diamond anvil cell at room temperature which indicate a structural transition from cubic to hexagonal phase at and above 20.6 GPa. In the decompression cycle, Yb{sub 2}O{sub 3} retained its high pressure phase. We have observed a Stark line in the Raman spectra at 337.5 cm{sup −1} which arises from the electronic transition between {sup 2}F{sub 5/2} and {sup 2}F{sub 7/2} multiplates of Yb{sup 3+} (4f{sup 13}) levels. These were followed by temperature dependent Raman studies in the range of 80–440 K, which show an unusual mode hardening with increasing temperature. The hardening of the most dominant mode (T{sub g} + A{sub g}) was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice. Using the mode Grüneisen parameter obtained from high pressure Raman measurements; we have calculated total anharmonicity of the T{sub g} + A{sub g} mode from the temperature dependent Raman data.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Size dependent structural, vibrational and magnetic properties of BiFeO{sub 3} and core-shell structured BiFeO{sub 3}@SiO{sub 2} nanoparticles

Bulk BiFeO{sub 3}, BiFeO{sub 3} nanoparticles and core-shell structured BiFeO{sub 3}@SiO{sub 2} nanoparticles were synthesized by solid state reaction method, sol-gel and Stöber process (SiO{sub 2} shell) respectively. Transmission electron microscopy image confirmed the core-shell structure of BiFeO{sub 3}@SiO{sub 2} nanoparticles with BiFeO3 core ∼50-90 nm and SiO{sub 2} shell ∼16 nm. X-ray diffraction and FTIR spectroscopy results showed the presence of distorted rhombohedral structure with R3c space group in all three samples. The magnetic measurement indicated the existence of room-temperature weak ferromagnetism in core-shell BiFeO{sub 3}@SiO{sub 2} nanoparticles and BiFeO3 nanoparticles, whereas bulk BiFeO{sub 3} showed antiferromagnteic nature. Electron Spin Resonance results confirmed the enhancement in magnetic properties of coreshell structured BiFeO{sub 3}@SiO{sub 2} nanoparticles in comparison with BiFeO{sub 3} nanoparticles and bulk BiFeO{sub 3}.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Band-gap nonlinear optical generation: The structure of internal optical field and the structural light focusing

A novel approach for the enhancement of nonlinear optical effects inside globular photonic crystals (PCs) is proposed and systematically studied via numerical simulations. The enhanced optical harmonic generation is associated with two- and three-dimensional PC pumping with the wavelength corresponding to different PC band-gaps. The interactions between light and the PC are numerically simulated using the finite-difference time-domain technique for solving the Maxwell's equations. Both empty and infiltrated two-dimensional PC structures are considered. A significant enhancement of harmonic generation is predicted owing to the highly efficient PC pumping based on the structural light focusing effect inside the PC structure. It is shown that a highly efficient harmonic generation could be attained for both the empty and infiltrated two- and three-dimensional PCs. We are demonstrating the ability for two times enhancement of the parametric decay efficiency, one order enhancement of the second harmonic generation, and two order enhancement of the third harmonic generation in PC structures in comparison to the nonlinear generations in appropriate homogenous media. Obviously, the nonlinear processes should be allowed by the molecular symmetry. The criteria of the nonlinear process efficiency are specified and calculated as a function of pumping wavelength position towards the PC globule diameter. Obtained criterion curves exhibit oscillating characteristics, which indicates that the highly efficient generation corresponds to the various PC band-gap pumping. The highest efficiency of nonlinear conversions could be reached for PC pumping with femtosecond optical pulses; thus, the local peak intensity would be maximized. Possible applications of the observed phenomenon are also discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Pressure/temperature fluid cell apparatus for the neutron powder diffractometer instrument: Probing atomic structure in situ

This contribution describes a new local structure compatible gas/liquid cell apparatus for probing disordered materials at high pressures and variable temperatures in the Neutron Powder Diffraction instrument at the Lujan Neutron Scattering Center, Los Alamos National Laboratory. The new sample environment offers choices for sample canister thickness and canister material type. Finite element modeling is utilized to establish maximum allowable working pressures of 414 MPa at 15 K and 121 MPa at 600 K. High quality atomic pair distribution function data extraction and modeling have been demonstrated for a calibration standard (Si powder) and for supercritical and subcritical CO 2 measurements. As a result, the new sample environment was designed to specifically target experimental studies of the local atomic structures involved in geologic CO 2 sequestration, but will be equally applicable to a wide variety of energy applications, including sorption of fluids on nano/meso-porous solids, clathrate hydrate formation, catalysis, carbon capture, and H 2 and natural gas uptake/storage.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Ion transport and structural dynamics in homologous ammonium and phosphonium-based room temperature ionic liquids

Charge transport and structural dynamics in a homologous pair of ammonium and phosphonium based room temperature ionic liquids (ILs) have been characterized over a wide temperature range using broadband dielectric spectroscopy and quasi-elastic light scattering spectroscopy. We have found that the ionic conductivity of the phosphonium based IL is significantly enhanced relative to the ammonium homolog, and this increase is primarily a result of a lower glass transition temperature and higher ion mobility. Additionally, these ILs exhibit pronounced secondary relaxations which are strongly influenced by the atomic identity of the cation charge center. While the secondary relaxation in the phosphonium IL has the expected Arrhenius temperature dependence characteristic of local beta relaxations, the corresponding relaxation process in the ammonium IL was found to exhibit a mildly non-Arrhenius temperature dependence in the measured temperature range—indicative of molecular cooperativity. These differences in both local and long-range molecular dynamics are a direct reflection of the subtly different inter-ionic interactions and mesoscale structures found in these homologous ILs.

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

Electron transport in unipolar InGaN/GaN multiple quantum well structures grown by NH{sub 3} molecular beam epitaxy

Unipolar-light emitting diode like structures were grown by NH{sub 3} molecular beam epitaxy on c plane (0001) GaN on sapphire templates. Studies were performed to experimentally examine the effect of random alloy fluctuations on electron transport through quantum well active regions. These unipolar structures served as a test vehicle to test our 2D model of the effect of compositional fluctuations on polarization-induced barriers. Variables that were systematically studied included varying quantum well number from 0 to 5, well thickness of 1.5 nm, 3 nm, and 4.5 nm, and well compositions of In{sub 0.14}Ga{sub 0.86}N and In{sub 0.19}Ga{sub 0.81}N. Diode-like current voltage behavior was clearly observed due to the polarization-induced conduction band barrier in the quantum well region. Increasing quantum well width and number were shown to have a significant impact on increasing the turn-on voltage of each device. Temperature dependent IV measurements clearly revealed the dominant effect of thermionic behavior for temperatures from room temperature and above. Atom probe tomography was used to directly analyze parameters of the alloy fluctuations in the quantum wells including amplitude and length scale of compositional variation. A drift diffusion Schrödinger Poisson method accounting for two dimensional indium fluctuations (both in the growth direction and within the wells) was used to correctly model the turn-on voltages of the devices as compared to traditional 1D simulation models.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Pressure-induced structures of Si-doped HfO{sub 2}

The effect of hydrostatic pressure on the structure of Si-doped HfO{sub 2} (Si:HfO{sub 2}) was studied by using a diamond anvil cell in combination with high-energy X-ray diffraction at a synchrotron source. Diffraction data were measured in situ during compression up to pressures of 31 GPa. Si:HfO{sub 2} with 3, 5, and 9 at. % Si were found to undergo a monoclinic to orthorhombic transition at pressures between 7 and 15 GPa. Whole pattern analysis was carried out using nonpolar (Pbca) and polar (Pca2{sub 1}) crystallographic models to investigate the symmetry of the observed high-pressure orthorhombic phase. Rietveld refinement results cannot discriminate a reliable difference between the Pbca and Pca2{sub 1} structures as they nearly equally model the measured diffraction data. The pressure dependent lattice parameters, relative volume, and spontaneous strain are reported.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Structures and stability of metal-doped Ge n M (n = 9, 10) clusters

The lowest-energy structures of neutral and cationic Ge n M (n = 9, 10; M = Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm and Dy) clusters were studied by genetic algorithm (GA) and first-principles calculations. The calculation results show that doping of the metal atoms and Si into Ge 9 and Ge 10 clusters is energetically favorable. Most of the metal-doped Ge cluster structures can be viewed as adding or substituting metal atom on the surface of the corresponding ground-state Ge n clusters. However, the neutral and cationic FeGe 9,10 ,MnGe 9,10 and Ge 10 Al are cage-like with the metal atom encapsulated inside. Such cage-like transition metal doped Ge n clusters are shown to have higher adsorption energy and thermal stability. Our calculation results suggest that Ge 9,10 Fe and Ge 9 Si would be used as building blocks in cluster-assembled nanomaterials because of their high stabilities.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Structural instability of the CoO 4 tetrahedral chain in SrCoO 3-δ thin films

Raman scattering experiments together with detailed lattice dynamic calculations are performed to elucidate crystallographic and electronic peculiarities of SrCoO 3-δ films. We observe that the 85 cm -1 phonon mode involving the rotation of a CoO 4 tetrahedron undergoes a hardening by 21 cm -1 when the temperature is decreased. In addition, new phonon modes appear at 651.5 and 697.6 cm -1 . The latter modes are attributed to the Jahn-Teller activated modes. Upon cooling from room temperature, all phonons exhibit an exponential-like increase of intensity with a characteristic energy of about 103–107 K. We attribute this phenomenon to an instability of the CoO 4 tetrahedral chain structure, which constitutes a key ingredient to understand the electronic and structural properties of the brownmillerite SrCoO 2.5 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Magnetic and structural properties of ferromagnetic Fe{sub 5}PB{sub 2} and Fe{sub 5}SiB{sub 2} and effects of Co and Mn substitutions

Crystallographic and magnetic properties of Fe{sub 5}PB{sub 2}, Fe{sub 4}CoPB{sub 2}, Fe{sub 4}MnPB{sub 2}, Fe{sub 5}SiB{sub 2}, Fe{sub 4}CoSiB{sub 2}, and Fe{sub 4}MnSiB{sub 2} are reported. All adopt the tetragonal Cr{sub 5}B{sub 3} structure-type and are ferromagnetic at room temperature with easy axis of magnetization along the c-axis. The spin reorientation in Fe{sub 5}SiB{sub 2} is observed as an anomaly in the magnetization near 170 K and is suppressed by substitution of Co or Mn for Fe. The silicides are found to generally have larger magnetic moments than the phosphides, but the data suggest smaller magnetic anisotropy in the silicides. Cobalt substitution reduces the Curie temperatures by more than 100 K and ordered magnetic moments by 16%–20%, while manganese substitution has a much smaller effect. This suggests Mn moments align ferromagnetically with the Fe and that Co does not have an ordered moment in these structures. Anisotropic thermal expansion is observed in Fe{sub 5}PB{sub 2} and Fe{sub 5}SiB{sub 2}, with negative thermal expansion seen along the c-axis of Fe{sub 5}SiB{sub 2}. First principles calculations of the magnetic properties of Fe{sub 5}SiB{sub 2} and Fe{sub 4}MnSiB{sub 2} are reported. The results, including the magnetic moment and anisotropy, are in good agreement with experiment.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Electrical and structural properties of ZnO synthesized via infiltration of lithographically defined polymer templates

We investigate the electrical and structural properties of infiltration-synthesized ZnO. In-plane ZnO nanowire arrays with prescribed positional registrations are generated by infiltrating diethlyzinc and water vapor into lithographically defined SU-8 polymer templates and removing organic matrix by oxygen plasma ashing. Transmission electron microscopy reveals that homogeneously amorphous as-infiltrated polymer templates transform into highly nanocrystalline ZnO upon removal of organic matrix. Field-effect transistor device measurements show that the synthesized ZnO after thermal annealing displays a typical n-type behavior, ~1019 cm -3 carrier density, and ~0.1 cm 2 V -1 s -1 electron mobility, reflecting highly nanocrystalline internal structure. The results demonstrate the potential application of infiltration synthesis in fabricating metal oxide electronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Structure sensitivity in oxide catalysis: First-principles kinetic Monte Carlo simulations for CO oxidation at RuO{sub 2}(111)

We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO{sub 2}. We compare the detailed insight into elementary processes, steady-state surface coverages, and catalytic activity to equivalent published simulation data for the frequently studied RuO{sub 2}(110) facet. Qualitative differences are identified in virtually every aspect ranging from binding energetics over lateral interactions to the interplay of elementary processes at the different active sites. Nevertheless, particularly at technologically relevant elevated temperatures, near-ambient pressures and near-stoichiometric feeds both facets exhibit almost identical catalytic activity. These findings challenge the traditional definition of structure sensitivity based on macroscopically observable turnover frequencies and prompt scrutiny of the applicability of structure sensitivity classifications developed for metals to oxide catalysis.

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

Soft x-ray ptychography studies of nanoscale magnetic and structural correlations in thin SmCo 5 films

High spatial resolution magnetic x-ray spectromicroscopy at x-ray photon energies near the cobalt L 3 resonance was applied to probe an amorphous 50 nm thin SmCo 5 film prepared by off-axis pulsed laser deposition onto an x-ray transparent 200 nm thin Si 3 N 4 membrane. Alternating gradient magnetometry shows a strong in-plane anisotropy and an only weak perpendicular magnetic anisotropy, which is confirmed by magnetic transmission soft x-ray microscopy images showing over a field of view of 10 μm a primarily stripe-like domain pattern but with local labyrinth-like domains. Soft x-ray ptychography in amplitude and phase contrast was used to identify and characterize local magnetic and structural features over a field of view of 1 μm with a spatial resolution of about 10 nm. There, the magnetic labyrinth domain patterns are accompanied by nanoscale structural inclusions that are primarily located in close proximity to the magnetic domain walls. In conclusion, our analysis suggests that these inclusions are nanocrystalline Sm 2 Co 17 phases with nominally in-plane magnetic anisotropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Formation of high electrical-resistivity thin surface layer on carbonyl-iron powder (CIP) and thermal stability of nanocrystalline structure and vortex magnetic structure of CIP

This study focuses on the carbonyl-iron powder (CIP) used in the metal composite bulk magnetic core for high-efficient/light-weight SiC/GaN power device MHz switching dc-dc converter, where the fine CIP with a mean diameter of 1.1 μm is used to suppress the MHz band eddy current inside the CIP body. When applying the CIP to composite core together with the resin matrix, high electrical resistivity layer must be formed on the CIP-surface in order to suppress the overlapped eddy current between adjacent CIPs. In this study, tens nm thick silica (SiO{sub 2}) was successfully deposited on the CIP-surface by using hydrolysis of TEOS (Si(OC{sub 2}H{sub 5}){sub 4}). Also tens nm thick oxidized layer of the CIP-surface was successfully formed by using CIP annealing in dry air. The SiC/GaN power device can operate at ambient temperature over 200 degree-C, and the composite magnetic core is required to operate at such ambient temperature. The as-made CIP had small coercivity below 800 A/m (10 Oe) due to its nanocrystalline-structure and had a single vortex magnetic structure. From the experimental results, both nanocrystalline and single vortex magnetic structure were maintained after heat-exposure of 250 degree-C, and the powder coercivity after same heat-exposure was nearly same as that of the as-made CIP. Therefore, the CIP with thermally stable nanocrystalline-structure and vortex magnetic state was considered to be heat-resistant magnetic powder used in the iron-based composite core for SiC/GaN power electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗