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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Facilitating guest transport in clathrate hydrates by tuning guest-host interactions

The understanding and eventual control of guest molecule transport in gas hydrates is of central importance for the efficient synthesis and processing of these materials for applications in the storage, separation, and sequestration of gases and natural gas production. Previously, some links have been established between dynamics of the host water molecules and guest-host hydrogen bonding interactions, but direct observation of transport in the form of cage-to-cage guest diffusion is still lacking. Recent calculations have suggested that pairs of different guest molecules in neighboring cages can affect guest-host hydrogen bonding and, therefore, defect injection and water lattice motions. We have chosen two sets of hydrate guest pairs, tetrahydrofuran (THF)-CO{sub 2} and isobutane-CO{sub 2}, that are predicted to enhance or to diminish guest–host hydrogen bonding interactions as compared to those in pure CO{sub 2} hydrate and we have studied guest dynamics in each using {sup 13}C nuclear magnetic resonance (NMR) methods. In addition, we have obtained the crystal structure of the THF-CO{sub 2} sII hydrate using the combined single crystal X-ray diffraction and {sup 13}C NMR powder pattern data and have performed molecular dynamics-simulation of the CO{sub 2} dynamics. The NMR powder line shape studies confirm the enhanced and delayed dynamics for the THF and isobutane containing hydrates, respectively, as compared to those in the CO{sub 2} hydrate. In addition, from line shape studies and 2D exchange spectroscopy NMR, we observe cage-to-cage exchange of CO{sub 2} molecules in the THF-CO{sub 2} hydrate, but not in the other hydrates studied. We conclude that the relatively rapid intercage guest dynamics are the result of synergistic guest A–host water–guest B interactions, thus allowing tuning of the guest transport properties in the hydrates by choice of the appropriate guest molecules. Our experimental value for inter-cage hopping is slower by a factor of 10{sup 6} than a published calculated value.

2-METHYLPROPANE↗
DOE OSTI2015

Quasiparticle band structures and thermoelectric transport properties of p-type SnSe

We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10{sup 19}–10{sup 20 }cm{sup −3} range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Top-gated chemical vapor deposited MoS{sub 2} field-effect transistors on Si{sub 3}N{sub 4} substrates

We report the electrical characteristics of chemical vapor deposited (CVD) monolayer molybdenum disulfide (MoS{sub 2}) top-gated field-effect transistors (FETs) on silicon nitride (Si{sub 3}N{sub 4}) substrates. We show that Si{sub 3}N{sub 4} substrates offer comparable electrical performance to thermally grown SiO{sub 2} substrates for MoS{sub 2} FETs, offering an attractive passivating substrate for transition-metal dichalcogenides (TMD) with a smooth surface morphology. Single-crystal MoS{sub 2} grains are grown via vapor transport process using solid precursors directly on low pressure CVD Si{sub 3}N{sub 4}, eliminating the need for transfer processes which degrade electrical performance. Monolayer top-gated MoS{sub 2} FETs with Al{sub 2}O{sub 3} gate dielectric on Si{sub 3}N{sub 4} achieve a room temperature mobility of 24 cm{sup 2}/V s with I{sub on}/I{sub off} current ratios exceeding 10{sup 7}. Using HfO{sub 2} as a gate dielectric, monolayer top-gated CVD MoS{sub 2} FETs on Si{sub 3}N{sub 4} achieve current densities of 55 μA/μm and a transconductance of 6.12 μS/μm at V{sub tg} of −5 V and V{sub ds} of 2 V. We observe an increase in mobility at lower temperatures, indicating phonon scattering may dominate over charged impurity scattering in our devices. Our results show that Si{sub 3}N{sub 4} is an attractive alternative to thermally grown SiO{sub 2} substrate for TMD FETs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Magnetic and structural effects of partial Ce substitution in Y b{sub 14}MnSb{sub 11}

Single crystals of Y b{sub 14−x}Ce{sub x}MnSb{sub 11} were grown from tin metal as a flux solvent with a maximum Ce incorporation of 0.6. The phases with x ∼ 0.1–0.6 crystallize in the tetragonal Ca{sub 14}AlSb{sub 11} structure type with I4{sub 1}/acd space group. In this structure type, there are 4 crystallographically unique Yb sites and the structure can be described according to the Zintl concept as containing 14Y b{sup 2+} + [MnSb{sub 4}]{sup 9−} + [Sb{sub 3}]{sup 7−} + 4Sb{sup 3−}. For x > 0.3, Ce is incorporated on specific Yb sites in the structure as a function of x, initially at x = 0.3 on the Yb(2) site followed by Yb(4) at higher values of x. These sites have the largest volume as indicated by Hirshfeld surface analysis of chemical bonding. As Ce content is increased, the ferromagnetic ordering temperatures decrease and effective paramagnetic moments increase. The magnetic ordering temperatures decrease from the undoped T{sub C} of 50 K until x ∼ 0.4, where the lowest T{sub C} of 39 K is reached. As the additional electron introduced by Ce{sup 3+} fills the hole associated with [MnSb{sub 4}]{sup 9−}, the screening of the Mn moments is reduced. This leads to an increase in overall moment attributed to Mn in addition to the moment from the Ce{sup 3+}f electron. Increasing Ce content also leads to an increase in electrical resistivity, an expected effect from reducing the carrier concentration.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Neutron resonance spin-echo upgrade at the three-axis spectrometer FLEXX

We describe the upgrade of the neutron resonance spin-echo setup at the cold neutron triple-axis spectrometer FLEXX at the BER II neutron source at the Helmholtz-Zentrum Berlin. The parameters of redesigned key components are discussed, including the radio frequency (RF) spin-flip coils, the magnetic shield, and the zero field coupling coils. The RF-flippers with larger beam windows allow for an improved neutron flux transfer from the source to the sample and further to the analyzer. The larger beam cross sections permit higher coil inclination angles and enable measurements on dispersive excitations with a larger slope of the dispersion. Due to the compact design of the spin-echo units in combination with the increased coil tilt angles, the accessible momentum-range in the Larmor diffraction mode is substantially enlarged. In combination with the redesigned components of the FLEXX spectrometer, including the guide, the S-bender polarizer, the double focusing monochromator, and a Heusler crystal analyzer, the count rate increased by a factor of 15.5, and the neutron beam polarization is enhanced. The improved performance extends the range of feasible experiments, both for inelastic scattering on excitation lifetimes in single crystals, and for high-resolution Larmor diffraction. The experimental characterization of the instrument components demonstrates the reliable performance of the new neutron resonance spin-echo option, now available for the scientific community at FLEXX.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Small angle scattering methods to study porous materials under high uniaxial strain

We developed a high pressure cell for the in situ study of the porosity of solids under high uniaxial strain using neutron small angle scattering. The cell comprises a hydraulically actioned piston and a main body equipped with two single-crystal sapphire windows allowing for the neutron scattering of the sample. The sample cavity is designed to allow for a large volume variation as expected when compressing highly porous materials. We also implemented a loading protocol to adapt an existing diamond anvil cell for the study of porous materials by X-ray small angle scattering under high pressure. The two techniques are complementary as the radiation beam and the applied pressure are in one case perpendicular to each other (neutron cell) and in the other case parallel (X-ray cell). We will illustrate the use of these two techniques in the study of lamellar porous systems up to a maximum pressure of 0.1 GPa and 0.3 GPa for the neutron and X-ray cells, respectively. These devices allow obtaining information on the evolution of porosity with pressure in the pore dimension subdomain defined by the wave-numbers explored in the scattering process. The evolution with the applied load of such parameters as the fractal dimension of the pore-matrix interface or the apparent specific surface in expanded graphite and in expanded vermiculite is used to illustrate the use of the high pressure cells.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Unusually high critical current of clean P-doped BaFe{sub 2}As{sub 2} single crystalline thin film

Microstructurally clean, isovalently P-doped BaFe{sub 2}As{sub 2} (Ba-122) single crystalline thin films have been prepared on MgO (001) substrates by molecular beam epitaxy. These films show a superconducting transition temperature (T{sub c}) of over 30 K although P content is around 0.22, which is lower than the optimal one for single crystals (i.e., 0.33). The enhanced T{sub c} at this doping level is attributed to the in-plane tensile strain. The strained film shows high transport self-field critical current densities (J{sub c}) of over 6 MA/cm{sup 2} at 4.2 K, which are among the highest for Fe based superconductors (FeSCs). In-field J{sub c} exceeds 0.1 MA/cm{sup 2} at μ{sub 0}H=35 T for H‖ab and μ{sub 0}H=18 T for H‖c at 4.2 K, respectively, in spite of moderate upper critical fields compared to other FeSCs with similar T{sub c}. Structural investigations reveal no defects or misoriented grains pointing to strong pinning centers. We relate this unexpected high J{sub c} to a strong enhancement of the vortex core energy at optimal T{sub c}, driven by in-plane strain and doping. These unusually high J{sub c} make P-doped Ba-122 very favorable for high-field magnet applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structure and stability of solid Xe(H{sub 2}){sub n}

Mixtures of xenon and molecular hydrogen form a series of hexagonal, van der Waals compounds at high pressures and at 300 K. Synchrotron, x-ray, single crystal diffraction studies reveal that below 7.5 GPa, Xe(H{sub 2}){sub 8} crystallizes in a P3{sup -}m1 structure that displays pressure-induced occupancy changes of two pairs of xenon atoms located on the 2c and 2d sites (while the third pair on yet another 2c site remains fully occupied). The occupancy becomes 1 at the P3{sup -}m1 to R3 transition and all the xenon atoms occupy the 3d sites in the high-pressure structure. These pressure-induced changes in occupancy coincide with volume changes that maintain the average Xe:H{sub 2} stoichiometry fixed at 1:8. The synchrotron x-ray diffraction and Raman measurements show that this unique hydrogen-bearing compound that can be synthesized at 4.2 GPa and 300 K, quenched at low temperatures to atmospheric pressure, and retained up to 90 K on subsequent warming.

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

Perovskite LaRhO{sub 3} as a p-type active layer in oxide photovoltaics

Perovskite-type transition-metal oxides have a wide variety of physical properties and triggered intensive research on functional devices in the form of heteroepitaxial junctions. However, there is a missing component that is a p-type conventional band semiconductor. LaRhO{sub 3} (LRO) is one of very few promising candidates having its bandgap between filled t{sub 2g} and empty e{sub g} of Rh in low-spin state, but there has been no report on the synthesis of large-size single crystals or thin films. Here, we report on the junction properties of single-crystalline thin films of LRO grown on (110) oriented Nb-doped SrTiO{sub 3} substrates. The external quantum efficiency of the photo-electron conversion exceeds 1% in the visible-light region due to the wide depletion layer and long diffusion length of minority carriers in LRO. Clear indication of p-type band semiconducting character in a perovskite oxide of LRO will pave a way to explore oxide electronics of perovskite heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

UV-black rutile TiO{sub 2}: An antireflective photocatalytic nanostructure

This work presents an experimental study on the specific quantitative contributions of antireflective and effective surface areas on the photocatalytic and antibacterial properties of rutile TiO{sub 2} nanospikes. They are studied when continuously distributed over the whole surface and when integrated into well-defined microstructures. The nanospikes were produced following MeV ion beam irradiation of bulk rutile TiO{sub 2} single crystals and subsequent chemical etching. The ion beam irradiation generated embedded isolated crystalline nanoparticles inside an etchable amorphous TiO{sub 2} layer, and nanospikes fixed to the not etchable TiO{sub 2} bulk substrate. The produced nanospikes are shown to resist towards aggressive chemical environments and act as an efficient UV antireflective surface. The photocatalytic activity experiments were performed under the ISO 10678:2010 protocol. The photonic and quantum efficiency are reported for the studied samples. The combined micro- and nanostructured surface triples the photonic efficiency compared to the initial flat surface. Results also revealed that the antireflective effect, due to the nanostructuring, is the dominating factor compared to the increase of surface area, for the observed photocatalytic response. The obtained results may be taken as a general strategy to design and precisely evaluate photoactive nanostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Epitaxial growth of (1 1 1)-oriented spinel CoCr 2 O 4 /Al 2 O 3 heterostructures

High quality (1 1 1)-oriented CoCr 2 O 4 /Al 2 O 3 heterostructures were synthesized on the sapphire (0 0 0 1) single crystal substrates by pulsed laser deposition. The structural properties are demonstrated by in-situ reflection high energy electron diffraction, atomic force microscopy, X-ray reflectivity, and X-ray diffraction. X-ray photoemission spectroscopy confirms that the films possess the proper chemical stoichiometry. In conclusion, this work offers a pathway to fabricating spinel type artificial quasi-two-dimensional frustrated lattices by means of geometrical engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Record Seebeck coefficient and extremely low thermal conductivity in nanostructured SnSe

SnSe has been prepared by arc-melting, as mechanically robust pellets, consisting of highly oriented polycrystals. This material has been characterized by neutron powder diffraction (NPD), scanning electron microscopy, and transport measurements. A microscopic analysis from NPD data demonstrates a quite perfect stoichiometry SnSe{sub 0.98(2)} and a fair amount of anharmonicity of the chemical bonds. The Seebeck coefficient reaches a record maximum value of 668 μV K{sup −1} at 380 K; simultaneously, this highly oriented sample exhibits an extremely low thermal conductivity lower than 0.1 W m{sup −1} K{sup −1} around room temperature, which are two of the main ingredients of good thermoelectric materials. These excellent features exceed the reported values for this semiconducting compound in single crystalline form in the moderate-temperatures region and highlight its possibilities as a potential thermoelectric material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Temperature dependence of anisotropic magnetoresistance in antiferromagnetic Sr{sub 2}IrO{sub 4}

Temperature-dependent magnetotransport properties of the antiferromagnetic semiconductor Sr{sub 2}IrO{sub 4} are investigated with point-contact devices. The point-contact technique allows to probe very small volumes and, therefore, to look for electronic transport on a microscopic scale. Point-contact measurements with single crystals of Sr{sub 2}IrO{sub 4} were intended to see whether the additional local resistance associated with a small contact area between a sharpened Cu tip and the antiferromagnet shows magnetoresistance (MR) such as that seen in bulk crystals. Point-contact measurements at liquid nitrogen temperature revealed large MRs (up to 28%) for modest magnetic fields (250 mT) applied within an IrO{sub 2} (ab) plane with angular dependence showing a crossover from four-fold to two-fold symmetry with an increasing magnetic field. Point contact measurement exhibits distinctive anisotropic magnetoresistance (AMR) in comparison to a bulk experiment, imposing intriguing questions about the mechanism of AMR in this material. Temperature-dependent MR measurements show that the MR falls to zero at the Neel temperature, but the temperature dependence of the MR ratio differs qualitatively from that of the resistivity. This AMR study helps to unveil the entanglement between electronic transport and magnetism in Sr{sub 2}IrO{sub 4} while the observed magnetoresistive phenomena can be potentially used to sense the antiferromagnetic order parameter in spintronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Heavy fermion Ce{sub 3}Co{sub 4}Sn{sub 13} compound under pressure

The non-magnetic heavy fermion compound Ce{sub 3}Co{sub 4}Sn{sub 13} was studied under pressure. We report single crystalline measurements of electrical resistivity as a function of temperature ρ(T) under pressure. Some characteristic features related to a structural transition (T{sub S}), crystalline field effects (T{sub CEF}), and a low temperature maximum (T{sub max}), possibly connected simultaneously to the onset of Kondo lattice coherence and short range magnetic correlations, were identified in the ρ(T) data. A pressure-temperature phase diagram with T{sub S} and T{sub max} was constructed by mapping these features. Like for most Ce-based heavy fermion compounds, T{sub max} moves to higher temperatures with pressure, indicating that it is related to the Kondo energy scale, due to the increase of hybridization induced by pressure. On the other hand, T{sub S}, associated to a superlattice distortion and probably combined with a charge density wave transition, decreases as a function of pressure. However, differently from the Sr{sub 3−x}Ca{sub x}Ir{sub 4}Sn{sub 13} system, where a superlattice quantum phase transition is observed [L. E. Klintberg et al., Phys. Rev. Lett. 109, 237 008 (2012)], in Ce{sub 3}Co{sub 4}Sn{sub 13} T{sub S} ∼ 154 K, at ambient pressure (P = 0), seems to stabilize at around 143 K for P ≥ 19 kilobars. We also investigated ρ(T) in external magnetic fields, at P = 0. Negative magnetoresistance and increase of T{sub max} are observed, suggesting suppression of low temperature short range magnetic correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Sintered tantalum carbide coatings on graphite substrates: Highly reliable protective coatings for bulk and epitaxial growth

Highly reliable low-cost protective coatings have been sought after for use in crucibles and susceptors for bulk and epitaxial film growth processes involving wide bandgap materials. Here, we propose a production technique for ultra-thick (50–200 μmt) tantalum carbide (TaC) protective coatings on graphite substrates, which consists of TaC slurry application and subsequent sintering processes, i.e., a wet ceramic process. Structural analysis of the sintered TaC layers indicated that they have a dense granular structure containing coarse grain with sizes of 10–50 μm. Furthermore, no cracks or pinholes penetrated through the layers, i.e., the TaC layers are highly reliable protective coatings. The analysis also indicated that no plastic deformation occurred during the production process, and the non-textured crystalline orientation of the TaC layers is the origin of their high reliability and durability. The TaC-coated graphite crucibles were tested in an aluminum nitride (AlN) sublimation growth process, which involves extremely corrosive conditions, and demonstrated their practical reliability and durability in the AlN growth process as a TaC-coated graphite. The application of the TaC-coated graphite materials to crucibles and susceptors for use in bulk AlN single crystal growth, bulk silicon carbide (SiC) single crystal growth, chemical vapor deposition of epitaxial SiC films, and metal-organic vapor phase epitaxy of group-III nitrides will lead to further improvements in crystal quality and reduced processing costs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Experimental study of the proposed super-thermal-conductor: BAs

Recent calculations predict a super-thermal-conductivity of ~2000 Wm -1 K -1 , comparable to that of diamond, in cubic boron arsenide (BAs) crystals, which may offer inexpensive insulators with super-thermal-conductivity for microelectronic device applications. We have synthesized and characterized here single crystals of BAs with a zinc blende cubic structure and lattice parameters of a = 4.7830(7) Å. A relatively high thermal conductivity of ~200 Wm -1 K -1 is obtained, close to those of best non-carbon crystal insulators, such as SiC, although still an order of magnitude smaller than the value predicted. Based on our XPS, X-ray single crystal diffraction, and Raman scattering results, steps to achieve the predicted super-thermal conductivity in BAs are proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of phase separation induced supercooling on magnetotransport properties of epitaxial La{sub 5/8−y}Pr{sub y}Ca{sub 3/8}MnO{sub 3} (y≈0.4) thin film

Thin films of La{sub 5/8−y}Pr{sub y}Ca{sub 3/8}MnO{sub 3} (y≈0.4) have been grown on single crystal SrTiO{sub 3} (001) by RF sputtering. The structural and surface characterizations confirm the epitaxial nature of these film. However, the difference between the ω-scan of the (002) and (110) peaks and the presence of pits/holes in the step-terrace type surface morphology suggests high density of defect in these films. Pronounced hysteresis between the field cooled cooling (FCC) and field cooled warming (FCW) magnetization measurements suggest towards the non-ergodic magnetic state. The origin of this nonergodicity could be traced to the magnetic liquid like state arising from the delicacy of the coexisting magnetic phases, viz., ferromagnetic and antiferromagnetic-charge ordered (FM/AFM-CO). The large difference between the insulator metal transitions during cooling and warming cycles (T{sub IM}{sup C} ∼ 64 K and T{sub IM}{sup W} ∼ 123 K) could be regarded as a manifestation of the nonergodicity leading to supercooling of the magnetic liquid while cooling. The nonergodicity and supercooling are weakened by the AFM-FM phase transition induced by an external magnetic field. T{sub IM} and small polaron activation energy corresponding the magnetic liquid state (cooling cycle) vary nonlinearly with the applied magnetic field but become linear in the crystalline solid state (warming cycle). The analysis of the low temperature resistivity data shows that electron-phonon interaction is drastically reduced by the applied magnetic field. The resistivity minimum in the lower temperature region of the self-field warming curve has been explained in terms of the Kondo like scattering in the magnetically inhomogeneous regime.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effect of Ga-doping on the properties of ZnO nanowire

Arrays of single-crystal zinc oxide (ZnO) nanowires have been synthesized on silicon substrates by vapor-liquid-solid growth techniques. The effect of growth conditions including substrate temperature and Ar gas flow rate on growth properties of ZnO nanowire arrays were studied. Structural and optical characterization was performed using scanning electron microscopy (SEM) and photoluminescence (PL) spectroscopy. SEM images of the ZnO nanowire arrays grown at various Ar gas flow rates indicated that the alignment and structural features of ZnO nanowires were affected by the gas flow rate. The PL of the ZnO nanowire arrays exhibited strong ultraviolet (UV) emission at 380 nm and green emission around 510 nm. Moreover, the green emission reduced in Ga-doped sample.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗