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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Accommodating a hexagonal ζ- phase Mn 2 N film on a cubic MgO (001) substrate

The thin films of c -plane dominated hexagonal ζ- phase Mn 2 N were successfully grown on a cubic MgO (001) substrate directly using plasma-assisted molecular beam epitaxy. The surface was comprehensively studied through experimental and theoretical approaches. Reflection high energy electron diffraction revealed two pseudo-cubic domains along [100] MgO and [110] MgO , and one hexagonal domain, which is 30° apart from the [100] MgO direction. Scanning tunneling microscopy was used to image and resolve the high-quality surface, revealing a distorted hexagonal surface structure. Furthermore, atomic resolution of the hexagonal domain with a 2 × 2 reconstructed surface is presented. For c-plane surface, theoretical investigations were carried out using first principles studies to determine the surface formation energy for various reconstructed surfaces. The theoretical study shows that the nitrogen terminated 2 × 2 structure with a manganese adatom on the surface as the most stable reconstruction that reproduces the experimental results. A corresponding simulated scanning tunneling microscopy model is also presented, providing strong support for the experimentally observed in-plane lattice structures. Furthermore, the manganese: nitrogen stoichiometry within the bulk and surface is in good agreement with the expected ratio of 2:1.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Stress induced enhanced polarization in multilayer BiFeO{sub 3}/BaTiO{sub 3} structure with improved energy storage properties

Present work reports the fabrication of a multilayer (5-layer) structure of BiFeO{sub 3}(BFO)/BaTiO{sub 3}(BTO) using spin-coating technique. The crystallographic structure, surface morphology and ferroelectric behavior of multilayer structure in metal-ferroelectric-metal capacitor have been studied. Le-Bail refinement of X-ray diffraction data revealed the formation of polycrystalline pure perovskite phase with induced stress. The values of remnant (P{sub r}) and saturation polarization (P{sub s}) for BFO/BTO multilayer structure are found to be 38.14 μC/cm{sup 2} and 71.54 μC/cm{sup 2} respectively, which are much higher than the corresponding values reported for bare BFO thin film. A large value of dielectric constant of 187 has been obtained for multilayer structure with a low leakage current density of 1.09 × 10{sup −7} A/cm{sup 2} at applied bias of 10 V. The BFO/BTO multilayer structure favors the enhanced energy storage capacity as compared to bare BFO thin film with improved values of energy-density and charge-discharge efficiency as 121 mJ/cm{sup 3} and 59% respectively, suggesting futuristic energy storage applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Evolution of Active Sites in Pt-Based Nanoalloy Catalysts for the Oxidation of Carbonaceous Species by Combined in Situ Infrared Spectroscopy and Total X-ray Scattering

Here, we present results from combined in situ infrared spectroscopy and total X-ray scattering studies on the evolution of catalytically active sites in exemplary binary and ternary Pt-based nanoalloys during a sequence of CO oxidation–reactivation–CO oxidation reactions. We find that when within a particular compositional range, the fresh nanoalloys may exhibit high catalytic activity for low-temperature CO oxidation. Using surface-specific atomic pair distribution functions (PDFs) extracted from the in situ total X-ray scattering data, we find that, regardless of their chemical composition and initial catalytic activity, the fresh nanoalloys suffer a significant surface structural disorder during CO oxidation. Upon reactivation in oxygen atmosphere, the surface of used nanoalloy catalysts both partially oxidizes and orders. Remarkably, it largely retains its structural state when the nanoalloys are reused as CO oxidation catalysts. The seemingly inverse structural changes of studied nanoalloy catalysts occurring under CO oxidation and reactivation conditions affect the active sites on their surface significantly. In particular, through different mechanisms, both appear to reduce the CO binding strength to the nanoalloy’s surface and thus increase the catalytic stability of the nanoalloys. The findings provide clues for further optimization of nanoalloy catalysts for the oxidation of carbonaceous species through optimizing their composition, activation, and reactivation. Besides, the findings demonstrate the usefulness of combined in situ infrared spectroscopy and total X-ray scattering coupled to surface-specific atomic PDF analysis to the ongoing effort to produce advanced catalysts for environmentally and technologically important applications.

36 MATERIALS SCIENCE↗
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↗
NASA NTRS1977

Surface charge kinetics near metal-dielectric interfaces exposed to kilovolt electron flux

Interfaces between dielectric films and grounded metallic boundaries were exposed, in vacuum, to monoenergic electron fluxes having energies up to 22 keV. Two principal concerns were the measuring of the charge distributions on dielectrics and the determining of causes of flashovers, events where dielectric surface charges abruptly transfer to the metallic structures. Surface charges are perturbed within 10 mm of interfaces. Perturbations are relatively small except within about 3 mm of the interface. The probability of flashover was found to be related to microscopic imperfections in the interfaces. As flashovers occur in an exposed metal substrate, points become burned into the dielectric along the slit. As these points develop, the probability of flashover increases greatly. An interface which is highly immune to flashover was formed by covering a dielectric film with a 1.5-mm-thick aperture plate which exposes the film through a machined opening.

Robinson, J. W.↗
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↗