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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Investigations of nanodimensional Al{sup 2}O{sup 3} films deposited by ion-plasma sputtering onto porous silicon

The purpose of this study is the deposition of nanodimensional Al{sup 2}O{sup 3} films on the surface of nanoporous silicon and also fundamental investigations of the structural, optical, and morphological properties of these materials. Analyzing the results obtained here, it is possible to state that ultrathin nanostructured Al{sup 2}O{sup 3} films can be obtained in the form of threads oriented in one direction and located at a distance of 300–500 nm from each other using ion-plasma sputtering on a layer of porous silicon. Such a mechanism of aluminum-oxide growth is conditioned by the crystallographic orientation of the initial single-crystalline silicon wafer used to fabricate the porous layer. The results of optical spectroscopy show that the Al{sup 2}O{sup 3}/por-Si/Si(111) heterophase structure perfectly transmits electromagnetic radiation in the range of 190–900 nm. The maximum in the dispersion of the refractive index obtained for the Al{sup 2}O{sup 3} film grown on por-Si coincides with the optical-absorption edge for aluminum oxide and is located in the region of ∼5.60 eV. This fact is confirmed by the results of calculations of the optical-absorption spectrum of the Al{sup 2}O{sup 3}/por-Si/Si(lll) heterophase structure. The Al{sup 2}O{sup 3} films formed on the heterophase-structure surface in the form of nanodimensional structured threads can serve as channels of optical conduction and can be rather efficiently introduced into conventional technologies, which are of great importance in microelectronics and optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Impact of boron on the step-free area formation on Si(111) mesa structures

We report about the influence of boron (B) on surface morphology of Si layers grown by molecular beam epitaxy on Si(111) mesas. Dimension of step-free mesa areas is reduced in comparison to pristine Si and scales with the B-coverage. This can be explained by a reduced mass transport on the Si surface in the presence of B-induced √3 × √3 surface structure which is due to a reduced Si equilibrium free adatom density. We demonstrate that a suitable combination of initial B coverage and Si layer thickness results in large step free areas and B doping concentration up to 4 × 10{sup 18 }cm{sup −3}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

True atomic-scale imaging of a spinel Li{sub 4}Ti{sub 5}O{sub 12}(111) surface in aqueous solution by frequency-modulation atomic force microscopy

Spinel-type lithium titanium oxide (LTO; Li{sub 4}Ti{sub 5}O{sub 12}) is a negative electrode material for lithium-ion batteries. Revealing the atomic-scale surface structure of LTO in liquid is highly necessary to investigate its surface properties in practical environments. Here, we reveal an atomic-scale image of the LTO(111) surface in LiCl aqueous solution using frequency-modulation atomic force microscopy. Atomically flat terraces and single steps having heights of multiples of 0.5 nm were observed in the aqueous solution. Hexagonal bright spots separated by 0.6 nm were also observed on the flat terrace part, corresponding to the atomistic contrast observed in the ultrahigh vacuum condition, which suggests that the basic atomic structure of the LTO(111) surface is retained without dramatic reconstruction even in the aqueous solution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Simultaneous ambient pressure x-ray photoelectron spectroscopy and grazing incidence x-ray scattering in gas environments

We have developed an experimental system to simultaneously measure surface structure, morphology, composition, chemical state, and chemical activity for samples in gas phase environments. This is accomplished by simultaneously measuring x-ray photoelectron spectroscopy (XPS) and grazing incidence x-ray scattering in gas pressures as high as the multi-Torr regime while also recording mass spectrometry. Scattering patterns reflect near-surface sample structures from the nano-scale to the meso-scale, and the grazing incidence geometry provides tunable depth sensitivity of structural measurements. Scattered x rays are detected across a broad range of angles using a newly designed pivoting-UHV-manipulator for detector positioning. At the same time, XPS and mass spectrometry can be measured, all from the same sample spot and under ambient conditions. To demonstrate the capabilities of this system, we measured the chemical state, composition, and structure of Ag-behenate on a Si(001) wafer in vacuum and in O 2 atmosphere at various temperatures. These simultaneous structural, chemical, and gas phase product probes enable detailed insights into the interplay between the structure and chemical state for samples in gas phase environments. The compact size of our pivoting-UHV-manipulator makes it possible to retrofit this technique into existing spectroscopic instruments installed at synchrotron beamlines. Because many synchrotron facilities are planning or undergoing upgrades to diffraction limited storage rings with transversely coherent beams, a newly emerging set of coherent x-ray scattering experiments can greatly benefit from the concepts we present here.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Single-layer TiO x reconstructions on SrTiO 3 (111): (√7 × √7)R19.1°, (√13 × √13)R13.9°, and related structures

The atomic structures of two reconstructions, (√7 × √7)R19.1° and (√13 × √13)R13.9°, on the SrTiO 3 (111) surface were determined using a combination of density functional theory and scanning tunneling microscopy data and simulations. The combination of these methods allows for potential surface structures to be generated and verified in the absence of diffraction data, providing another tool for solving surface reconstructions. These reconstructions belong to the same stoichiometric, nSrTiO 3 • mTiO 2 , structural family made up of an interconnected, single layer of edge-sharing TiO 6 and TiO 5 [] octahedra. This family is found to include the previously-solved (2 × 2)a reconstruction as its smallest unit-cell sized member and serves as a tool for better understanding and predicting the structure of other reconstructions of arbitrary surface unit-cell size on SrTiO 3 (111). This reconstruction family and the calculations of surface energies for different hypothesis structures also shed light on the structure of Schottky defects observed on these reconstructed SrTO 3 (111) surfaces.

Andersen, Tassie K. (ORCID:0000000295444995)↗
DOE OSTI2019

Surface-induced thickness limit of conducting La-doped SrTiO 3 thin films

In this paper, we report on a surface-induced, insulating, electrically dead layer in ultrathin conducting La-doped SrTiO 3 thin films. Systematic studies on electrical properties as a function of film thickness and La-doping levels reveal that the insulating layer has a constant thickness and traps a constant amount of electron density regardless of La-doping levels. Growing an additional capping layer on top of the La-doped SrTiO 3 surface counteracts the reduced conductivity, indicating a strong relationship between the insulating layer and the surface structure. Our results emphasize the importance of surface state studies for functional oxides in the thin film limit and provide a guiding principle for the fabrication of La-doped SrTiO 3 -based oxide nanoscale devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

All Roads Lead to TiO 2 : TiO 2 -Rich Surfaces of Barium and Strontium Titanate Prepared by Hydrothermal Synthesis

Through high-resolution electron microscopy, the surface structure of barium titanate and strontium titanate nanoparticles are found to be terminated by a TiO 2 double layer. These results confirm prior observations of TiO 2 -rich surface reconstructions on strontium titanate nanoparticles made hydrothermally at high pH and single crystals prepared with wet chemical etching. Of all the reconstructions observed on single crystals for these two materials, we report for first time the √13 × √13R33.7° structure on the {001} facets of hydrothermally prepared barium titanate and strontium titanate nanocrystals. The aqueous environment common to the two preparation methods preferentially leaves strontium and barium depleted from the A-sites near the surface and leads to TiO 2 -terminated surfaces for both materials. Analysis indicates that the observed structures are the thermodynamic lowest energy structures in aqueous conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Role of Wheel Surface Quality on Structural and Hard Magnetic Properties of Nd–Fe–B Permanent Magnet Powders

Rapidly solidified Nd{sub 15}Fe{sub 77}B{sub 8} magnetic alloy powders have been produced by using melt-spinning method. Different wheel surface structures such as smooth and textured were tested to investigate the effect of wheel surface morphology on powder shape, microstructure, Curie temperature, and magnetic properties. Produced powders were subjected to surfactant-active ball-milling process for powder size reduction and to enhance magnetic and thermal properties. Generally, flaky-shaped powders were obtained with smooth surface wheels and spherical-shaped powders were produced with textured surface wheel. Microstructure of flaky-shaped powders consisted of polygonal fine equiaxed grains with an average grain size of 0.45 µm. Spherical-shaped powders had dendritic microstructure regardless of their sizes. Both flaky and spherical powders involved hard magnetic Nd{sub 2}Fe{sub 14}B phase located in the grain interior and a fine network of Nd-rich phase at the grain boundaries. Surfactant-active ball-milling process significantly contributed to magnetic and thermal properties of powders. The coercivity values of flaky-shaped powders milled for 90, 150, 210, 270, 330, and 390 min milling times were substantially higher than that of spherical-shaped powders milled for the same period of times. The Curie temperatures of Nd{sub 15}Fe{sub 77}B{sub 8} ingot alloy and spherical- and flaky-shaped powders were found as 279, 305, and 321 {sup ∘}C, respectively. On the other hand, the Curie temperatures of flaky- and spherical-shaped powders milled for 390 min were measured as 331 and 311 {sup ∘}C, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Modulation of apparent optical properties using arrayed mesoscale structures

In this study, a method for using arrays of mesoscale structures to modify the apparent optical properties of an opaque composite surface has been theoretically demonstrated to both raise and lower the apparent emissivity as compared to the intrinsic properties of the constitutive materials. For design problems where thermomechanical and optical material properties are both of importance, mesoscale surface structuring can greatly expand the design space. Analysis via the net radiosity method herein illustrates the ability to achieve a wide range of spectral apparent optical properties. Notably, a hexagonal array of spheres on a planar surface can raise the apparent emissivity of a planar surface by 50%. Conversely, a hexagonal enclosure of reradiating surfaces, realized by thin adiabatic walls, can reduce the apparent emissivity of a blackbody by half. As this method of modifying apparent optical properties utilizes structures much larger than the wavelengths of interest, the relationship between intrinsic planar emissivity, geometry, and apparent emissivity can be computed semi-analytically at low computational expense. Passive solar cooling, thermophotovoltaic cells, aerodynamic surfaces exposed to intense heating, and solar absorbers are presented as case studies that could benefit from the use of mesoscale structures on opaque surfaces to modify the apparent optical properties.

42 ENGINEERING↗
DOE OSTI2020

Competitive Adsorption of Lubricant Base Oil and Ionic Liquid Additives at Air/Liquid and Solid/Liquid Interfaces

Oil-soluble ionic liquids (ILs) have been proved as effective additives in lubricant oils through tribological experiments and post-test analytical analyses. Here, surface structures of lubricant base oil, oil-soluble ILs, and their mixtures at the air/liquid and solid/liquid interfaces have been studied using sum frequency generation (SFG) vibrational spectroscopy. At the air/base oil and air/IL interfaces, the alkyl chains of the studied compounds were shown to be conformationally disordered and their terminal methyl groups point outward at the liquid surface. The base oil dominates the air/(base oil + IL) interface due to its higher surface excess propensity and larger bulk concentration. At the solid (silica) surface, ILs adopt a structure with their charged headgroups in contact with the silica surface, while their alkyl chains are more conformationally ordered or packed compared to the air/IL interface. At the interface between silica and (base oil + IL) mixtures, ILs also preferentially adsorb to the silica surface with their layer structures somewhat different from those of ILs alone. These results showed that ILs can adsorb onto the solid surface even before tribological contacts are made. The insights obtained from this SFG study provide a better understanding of the role of ionic liquids in lubrication.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Kinetics and Mechanism of Methanol Conversion over Anatase Titania Nanoshapes

The kinetics and mechanism of methanol dehydration, redox, and oxidative coupling were explored at 300 °C under dilute oxygen concentration over anatase TiO 2 nanoplates and truncated-bipyramidal nanocrystals in order to understand the surface structure effect of TiO 2 . The two TiO 2 nanoshapes displayed both (001) and (101) facets, with a higher fraction of the (001) facet exposed on the nanoplates, while truncated-bipyramidal nanocrystals were dominated by the (101) facet. A kinetic study using in situ titration with ammonia reflects that the active sites for methanol dehydration are acidic and nonequivalent in comparison to redox and oxidative coupling. In situ FTIR spectroscopy reveals that adsorbed methoxy is the dominant surface species for all reactions, while the observed methanol dimer is found to be a spectator species through isotopic methanol exchange, supporting the dissociative mechanism for methanol dehydration via surface methoxy over TiO 2 surfaces. Density functional theory calculations show that the formation of dimethyl ether involves the C–H bond dissociation of an adsorbed methoxy, followed by coupling with another surface methoxy on the 5-fold-coordinated Ti cations on the (101) surface, similar to the mechanism reported on the (001) surface. Kinetic isotope effects are observed for dimethyl ether, formaldehyde, and methyl formate in the presence of deuterated methanol (CD 3 OH and CD 3 OD), confirming that the cleavage of the C–H bond is the rate-limiting step for the formation of these products. A comparison between estimated kinetic parameters for methanol dehydration over various TiO 2 nanocrystals suggests that (001) has a higher dehydration reactivity in comparison to (101), but the surface density of active sites could be limited by the presence of residual fluorine atoms originating from the synthesis. The (001) surface of TiO 2 is also more active than the (101) surface in redox and oxidative coupling of methanol, which is due to the reactive surface oxygen on (001) in comparison to the (101) surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Eliminating dissolution of platinum-based electrocatalysts at the atomic scale

Deployment of proton-exchange membrane fuel cells is limited by the durability of Pt-nanoscale catalysts during cathodic oxygen reduction reactions. Dissolution processes on single crystalline and thin film surfaces are now correlated leading to the design of PtAu catalysts with suppressed dissolution. A remaining challenge for the deployment of proton-exchange membrane fuel cells is the limited durability of platinum (Pt) nanoscale materials that operate at high voltages during the cathodic oxygen reduction reaction. In this work, atomic-scale insight into well-defined single-crystalline, thin-film and nanoscale surfaces exposed Pt dissolution trends that governed the design and synthesis of durable materials. A newly defined metric, intrinsic dissolution, is essential to understanding the correlation between the measured Pt loss, surface structure, size and ratio of Pt nanoparticles in a carbon (C) support. It was found that the utilization of a gold (Au) underlayer promotes ordering of Pt surface atoms towards a (111) structure, whereas Au on the surface selectively protects low-coordinated Pt sites. Finally, this mitigation strategy was applied towards 3 nm Pt 3 Au/C nanoparticles and resulted in the elimination of Pt dissolution in the liquid electrolyte, which included a 30-fold durability improvement versus 3 nm Pt/C over an extended potential range up to 1.2 V.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tailoring diamond’s optical properties via direct femtosecond laser nanostructuring

We demonstrate a rapid, accurate, and convenient method for tailoring the optical properties of diamond surfaces by employing laser induced periodic surface structuring (LIPSSs). The characteristics of the fabricated photonic surfaces were adjusted by tuning the laser wavelength, number of impinging pulses, angle of incidence and polarization state. Using Finite Difference Time Domain (FDTD) modeling, the optical transmissivity and bandwidth was calculated for each fabricated LIPSSs morphology. The highest transmission of ~99.5% was obtained in the near-IR for LIPSSs structures with aspect ratios of the order of ~0.65. The present technique enabled us to identify the main laser parameters involved in the machining process, and to control it with a high degree of accuracy in terms of structure periodicity, morphology and aspect ratio. We also demonstrate and study the conditions for fabricating spatially coherent nanostructures over large areas maintaining a high degree of nanostructure repeatability and optical performance. While our experimental demonstrations have been mainly focused on diamond anti-reflection coatings and gratings, the technique can be easily extended to other materials and applications, such as integrated photonic devices, high power diamond optics, or the construction of photonic surfaces with tailored characteristics in general.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Oxidative dehydrogenation of isobutane over vanadia catalysts supported by titania nanoshapes

Support plays a complex role in catalysis by supported metal oxides and the exact support effect still remains elusive. One of the approaches to gain fundamental insights into the support effect is to utilize model support systems. In this study, we employed for the first time titania nanoshapes as the model supports and investigated how the variation of surface structure of the support (titania, TiO 2 ) impacts the catalysis of supported oxide (vanadia, VO x ). TiO 2 truncated rhombi, spheres and rods were synthesized via hydrothermal method and characterized with XRD and TEM. These TiO 2 nanoshapes represent different mixtures of surface facets including [1 0 1], [0 1 0] and [0 0 1] and were used to support vanadia. The structure of supported VO x species was characterized in detail with in situ Raman spectroscopy as a function of loading on the three TiO 2 nanoshapes. Oxidative dehydrogenation (ODH) of isobutane to isobutene was used as a model reaction to test how the support shape influences the activity, selectivity and activation energy of the surface VO x species. It was shown that the shape of TiO 2 support does not pose evident effect on either the structure of surface VO x species or the catalytic performance of surface VO x species in isobutane ODH reaction. Finally, this insignificant support shape effect was ascribed to the small difference in the surface oxygen vacancy formation energy among the different TiO 2 surfaces and the multi-faceting nature of the TiO 2 nanoshapes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural Analysis of K 4 Fe(CN) 6 ·3H 2 O, K 3 Fe(CN) 6 and Prussian Blue

XRD and XAS were used to characterize the bulk structure, while XPS was used to characterize the surface structure, of commercially obtained nominally K 4 Fe(CN) 6 ·3H 2 O, K 3 Fe(CN) 6 and our synthesized Prussian Blue (PB) material. K 4 Fe(CN) 6 ·3H 2 O was found to consist of a fully hydrated phase, which crystallizes in the monoclinic form and a less hydrated or anhydrous phase which crystallizes in the orthorhombic form. K 3 Fe(CN) 6 was found to consist of the well-established orthorhombic form rather than the monoclinic form. The structure of our synthesized Prussian Blue (PB) was found to be consistent with that reported for (KOH) 0.7 Fe(III) 1.33 Fe(II)(CN) 6 ·4.0H 2 O which crystallizes in the cubic form. XPS and XAS confirmed the presence of ferrous Fe(II) at the surface and bulk levels in K 4 Fe(CN) 6 ·xH 2 O. However, XPS revealed the presence of Fe(II) (~30%) and Fe(III) (~70%) in the surface region of K 3 Fe(CN) 6 while XAS confirmed the presence of mostly Fe(III) at the bulk level. Both XPS and XANES confirmed the presence of Fe(II) and Fe(III) in the surface and bulk regions of PB. We report that this ex situ XAS study will be used to support the analysis of an in situ XAS data collected on a PB containing supercapacitor to understand the mechanistic origin of pseudocapacitance in these devices.

42 ENGINEERING↗