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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Tailoring the structure and electrochemical performance of sodium titanate anodes by post-synthesis heating

Sodium titanate anodes synthesized via “chimie-douce” methods generally require a post-synthesis dehydration step. Their crystal structures are sensitive to the heating conditions such as temperature, resulting in distinct sodium storage performance. Herein, using in situ and ex situ high-temperature X-ray diffraction, we studied in detail the structural changes of Na 0.74 Ti 1.815 $\square$ 0.185 O 4 ·1.27H 2 O (NTO) under various heating conditions. Electrochemical characterization revealed that NTOs heated at lower temperatures with layered structures deliver larger capacities than those heated at high temperatures with tunnel structures. Heat treatment at moderate temperatures greatly improves the capacity retention of NTO, especially stabilizing the high voltage processes that are major contributors to the capacity fading, because of the modified crystal structure and surface chemistry. As a result, our findings suggest that post-synthesis heating is a simple and effective strategy to tailor the crystal structure, surface chemistry, and electrochemical properties of sodium titanate anodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

In–Depth Analysis of the Degradation Mechanisms of High–Nickel, Low/No–Cobalt Layered Oxide Cathodes for Lithium–Ion Batteries

A rational compositional design of high-nickel, cobalt-free layered oxide materials for high-energy and low-cost lithium-ion batteries would be expected to further propel the widespread adoption of electric vehicles (EVs), yet a composition with satisfactory electrochemical properties has yet to emerge. The previous work has demonstrated a promising LiNi 0.883 Mn 0.056 Al 0.061 O 2 (NMA-89) composition that outperformed high-nickel, cobalt-containing analogs in cycling stability and maintained a comparable rate performance and thermal stability. Herein, the capacity fading mechanism of NMA-89 in a pouch full cell with a 4.2 V cutoff is compared to that of its cobalt-containing analogs. The results reveal that particle cracking in LiNi 0.89 Mn 0.055 Co 0.055 O 2 (NMC-89) and LiNi 0.883 Co 0.053 Al 0.064 O 2 (NCA-89) leads to a loss of active material and an increase in surface area, thereby exacerbating structural and surface instabilities, accelerating impedance and polarization growth, and ultimately reducing their capacity retentions. LiNi 0.89 Mn 0.044 Co 0.042 Al 0.013 Mg 0.011 O 2 (NMCAM-89) and NMA-89 experience subdued surface reactions and maintain spherical particle structures, both of which are conducive to their capacity retentions during long-term cycling. Furthermore, this investigation offers insights into how specific transition-metal ions dictate the electrochemical stability of high-Ni layered oxide cathode materials, highlights the benefit of Mn-Al combination in NMA-89, and presents potential strategies to further enhance the performance of this novel class of cathode materials.

degradation mechanisms↗
DOE OSTI2014

Chemical, electronic, and magnetic structure of LaFeCoSi alloy: Surface and bulk properties

We investigate the chemical, electronic, and magnetic structure of the magnetocaloric LaFeCoSi compound with bulk and surface sensitive techniques. We put in evidence that the surface retains a soft ferromagnetic behavior at temperatures higher than the Curie temperature of the bulk due to the presence of Fe clusters at the surface only. This peculiar magnetic surface effect is attributed to the exchange interaction between the ferromagnetic Fe clusters located at the surface and the bulk magnetocaloric alloy, and it is used here to monitor the magnetic properties of the alloy itself.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Structure of Copper–Cobalt Surface Alloys in Equilibrium with Carbon Monoxide Gas

Here, we studied the structure of the copper–cobalt (CuCo) surface alloy, formed by Co deposition on Cu(110), in dynamic equilibrium with CO. Using scanning tunneling microscopy (STM), we found that, in vacuum at room temperature and at low Co coverage, clusters of a few Co atoms substituting Cu atoms form at the surface. At CO pressures in the Torr range, we found that up to 2.5 CO molecules can bind on a single Co atom, in carbonyl-like configurations. Based on high-resolution STM images, together with density functional theory calculations, we determined the most stable CuCo cluster structures formed with bound CO. Such carbonyl-like formation manifests in shifts in the binding energy of the Co core-level peaks in X-ray photoelectron spectra, as well as shifts in the vibrational modes of adsorbed CO in infrared reflection absorption spectra. The multiple CO adsorption on a Co site weakens the Co–CO bond and thus reduces the C–O bond scission probability. Our results may explain the different product distribution, including higher selectivity toward alcohol formation, when bimetallic CuCo catalysts are used compared to pure Co.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1981

Effect of electronic structure of the diamond surface on the strength of the diamond-metal interface

A diamond surface undergoes a transformation in its electronic structure by a vacuum anneal at approximately 900 C. The polished surface has no electronic states in the band gap, whereas the annealed surface has both occupied and unoccupied states in the and gap and exhibits some electrical conductivity. The effect of this transformation on the strength of the diamond metal interface was investigated by measuring the static friction force of an atomically clean meta sphere on a diamond flat in ultrahigh vacuum. It was found that low friction (weak bonding) is associated with the diamond surface devoid of gap states whereas high friction (strong bonding) is associated with the diamond surface with gap states. Exposure of the annealed surface to excited hydrogen also leads to weak bonding. The interfacial bond is discussed in terms of interaction of the metal conduction band electrons with the band gap states on the diamond surface. Effects of surface electrical conductivity on the interfacial bond are also be considered.

Pepper, S. V.↗
NASA NTRS1994

The roots of coronal structure in the Sun's surface

We have compared the structures seen on X-ray images obtained by a flight of the NIXT sounding rocket payload on July 11, 1991 with near-simultaneous photospheric and chromospheric structures and magnetic fields observed at Big Bear. The X-ray images reflect emission of both Mg X and Fe XVI, formed at 1 x 10(exp 6) K and 3 x 10(exp 6) K, respectively. The brightest H(alpha) sources correspond to a dying sub-flare and other active region components, all of which reveal coronal enhancements situated spatially well above the H(alpha) emission. The arches appear to lie in a small range of angle in the meridian plane connecting their footpoints. Sunspots are dark on the surface and in the corona. For the first time we see an emerging flux region in X-rays and find the emission extends twice as high as the H(alpha) arches. Many features which we believe to correspond to `X-ray bright points' (XBPs) were observed. Whether by resolution or spectral band, the number detected greatly exceeds that from previous work. All of the brighter XBPs correspond to bipolar H(alpha) features, while unipolar H(alpha) bright points are the base of more diffuse comet-like coronal arches, generally vertical. These diverge from individual features by less than 30 deg, and give a good measure of what the `canopies' must do. The H(alpha) data shows that all the H(alpha) features were present present the entire day, so they are not clearly disappearing or reappearing. We find a new class of XBPs which we call `satellite points', elements of opposite polarity linked to nearby umbrae by invisible field lines. The satellite points change rapidly in X-ray brightness during the flight. An M1.9 flare occurred four hours after the flight; examination of the pre-flare structures reveals nothing unusual.

Golub, Leon↗
DOE OSTI2022

Electronic Structure of InAs and InSb Surfaces: Density Functional Theory and Angle-Resolved Photoemission Spectroscopy

The electronic structure of surfaces plays a key role in the properties of quantum devices. However, surfaces are also the most challenging to simulate and engineer. Here, in this work, the electronic structure of InAs(001), InAs(111), and InSb(110) surfaces is studied using a combination of density functional theory (DFT) and angle-resolved photoemission spectroscopy (ARPES). Large-scale first principles simulations are enabled by using DFT calculations with a machine-learned Hubbard U correction [npj Comput. Mater. 6, 180 (2020)]. To facilitate direct comparison with ARPES results, a “bulk unfolding” scheme is implemented by projecting the calculated band structure of a supercell surface slab model onto the bulk primitive cell. For all three surfaces, a good agreement is found between DFT calculations and ARPES. For InAs(001), the simulations clarify the effect of the surface reconstruction. Different reconstructions are found to produce distinctive surface states, which may be detected by ARPES with low photon energies. For InAs(111) and InSb(110), the simulations help elucidate the effect of oxidation. Owing to larger charge transfer from As to O than from Sb to O, oxidation of InAs(111) leads to significant band bending and produces an electron pocket, whereas oxidation of InSb(110) does not. The combined theoretical and experimental results may inform the design of quantum devices based on InAs and InSb semiconductors, for example, topological qubits utilizing the Majorana zero modes.

42 ENGINEERING↗
NASA NTRS1972

Hail damage to typical aircraft surfaces.

Severe structural damage can occur when aircraft collide with hailstones. Consequently, methods of predicting hail damage to airplane surfaces are needed by the aircraft designer. This paper describes an analytical method of predicting the dent depth and final deformed shape for simple structural components impacted by hailstones. The solution was accomplished by adapting the DEPROSS computer program to the problem of normal impact of hail on flat metallic sheets and spherical metallic caps. Experimental data and analytical predictions are presented for hail damage to typical aircraft surfaces along with a description of the hail gun and hail simulation technique used in the experimental study.

Hayduk, R. J.↗
DOE OSTI2017

Optimization of sensors based on surface waves in flat-layered structures

A method for increasing the sensitivity of surface-wave sensors in multifilm structures is proposed based on the results of a theoretical study of the reflection of a plane electromagnetic wave from a flat-layered structure containing homogeneous films. A method for optimizing the parameters of the films forming the surface structure is developed and tested. The devices proposed are characterized by high field amplification in a surface layer of multifilm structure and a higher sensitivity to variations in the optical properties of the thin near-surface layer. Application of the proposed multifilm structures is expected to increase significantly the sensitivity of the existing sensors based on surface-plasmon polaritons, which are applied in modern optical multichannel biological, chemical, and physical sensor systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Femtosecond laser induced tunable surface transformations on (111) Si aided by square grids diffraction

We report an extra freedom to modulate the femtosecond laser energy distribution to control the surface ablated structures through a copper-grid mask. Due to the reduced deposited pulse energy by changing the scanning speed or the pulse fluence, a sequential evolution of three distinctly different surface patterns with periodic distributions is formed, namely, striped ripple lines, ripple microdots, and surface modification. By changing the scanning speed, the number of the multiple dots in a lattice can be modulated. Moreover, by exploring the ablation process through the copper grid mask, it shows an abnormal enhanced ablation effect with strong dependence of the diffraction-aided fs laser ablated surface structures on polarization direction. The sensitivity shows a quasi-cosinusoid-function with a periodicity of π/2. Particularly, the connection process of striped ripple lines manifests a preferential formation direction with the laser polarization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A comparative study of surface energies and water adsorption on Ce-bastnäsite, La-bastnäsite, and calcite via density functional theory and water adsorption calorimetry

Bastnäsite, a fluoro-carbonate mineral, is the single largest mineral source of light rare earth elements (REE), La, Ce and Nd. Enhancing the efficiency of separation of the mineral from gangue through froth flotation is the first step towards meeting an ever increasing demand for REE. To design and evaluate collector molecules that selectively bind to bastnäsite, a fundamental understanding of the structure and surface properties of bastnäsite is essential. In our earlier work (J Phys Chem C, 2016, 120, 16767), we carried out an extensive study of the structure, surface stability and water adsorption energies of La-bastnäsite. Here in this work, we make a comparative study of the surface properties of Ce-bastnäsite, La-bastnäsite, and calcite using a combination of density functional theory (DFT) and water adsorption calorimetry. Spin polarized DFT+U calculations show that the exchange interaction between the electrons in Ce 4f orbitals is negligible and that these orbitals do not participate in bonding with the oxygen atom of the adsorbed water molecule. In agreement with calorimetry, DFT calculations predict larger surface energies and stronger water adsorption energies on Ce-bastnäsite than on La-bastnäsite. The order of stabilities for stoichiometric surfaces is as follows: [100] > [101] > [102] > [0001] > [112] > [104] and the most favorable adsorption sites for water molecules are the same as for La-bastnäsite. In agreement with water adsorption calorimetry, at low coverage water molecules are strongly stabilized via coordination to the surface Ce3+ ions, whereas at higher coverage they are adsorbed less strongly via hydrogen bonding interaction with the surface anions. Lastly, due to similar water adsorption energies on bastnäsite [101] and calcite [104] surfaces, the design of collector molecules that selectively bind to bastnäsite over calcite must exploit the structural differences in the predominantly exposed facets of these minerals.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effect of pH on the Formation of Gibbsite-Layer Films at the Muscovite (001)–Water Interface

The heterogeneous nucleation and growth of aluminum (oxy)hydroxide films in aqueous environments can be controlled by the speciation of dissolved Al species and the charge and structure of underlying mineral surfaces. The structure of gibbsite films nucleated at the interface between the muscovite (001) surface and 1 mM AlCl 3 solutions was investigated here as a function of pH using in situ X-ray reflectivity. The growth of well-ordered gibbsite films was observed at pH between 3 and 4, even when the solutions were undersaturated with respect to gibbsite. The ordering of these gibbsite films likely resulted from the structural similarity (i.e., epitaxy) between the basal planes of gibbsite and muscovite. The gibbsite films formed on the muscovite surface dissolved more than two orders of magnitude faster than bulk gibbsite in pH 4 HCl solution, indicating that they can be described as a metastable phase. In contrast, no film growth was observed at pH between 9 and 12 where the solutions were supersaturated with respect to gibbsite. These results indicate that adsorption and accumulation of aqueous Al(III) species (i.e., Al 3+ and AlOH 2+ at acidic pH) is a critical step for the formation of secondary minerals on the negatively charged muscovite surface.

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

Acetylation of cell wall is required for structural integrity of the leaf surface and exerts a global impact on plant stress responses

The epidermis on leaves protects plants from pathogen invasion and provides a waterproof barrier. It consists of a layer of cells that is surrounded by thick cell walls, which are partially impregnated by highly hydrophobic cuticular components. We show that the Arabidopsis T-DNA insertion mutants of REDUCED WALL ACETYLATION 2 (rwa2), previously identified as having reduced O-acetylation of both pectins and hemicelluloses, exhibit pleiotrophic phenotype on the leaf surface. The cuticle layer appeared diffused and was significantly thicker and underneath cell wall layer was interspersed with electron-dense deposits. A large number of trichomes were collapsed and surface permeability of the leaves was enhanced in rwa2 as compared to the wild type. A massive reprogramming of the transcriptome was observed in rwa2 as compared to the wild type, including a coordinated up-regulation of genes involved in responses to abiotic stress, particularly detoxification of reactive oxygen species and defense against microb ial pathogens (e.g., lipid transfer proteins, peroxidases). In accordance, peroxidase activities were found to be elevated in rwa2 as compared to the wild type. These results indicate that cell wall acetylation is essential for maintaining the structural integrity of leaf epidermis, and that reduction of cell wall acetylation leads to global stress responses in Arabidopsis.

Nafisi, Majse↗
DOE OSTI2016

Surface modification of active material structures in battery electrodes

Provided herein are methods of processing electrode active material structures for use in electrochemical cells or, more specifically, methods of forming surface layers on these structures. The structures are combined with a liquid to form a mixture. The mixture includes a surface reagent that chemically reacts and forms a surface layer covalently bound to the structures. The surface reagent may be a part of the initial liquid or added to the mixture after the liquid is combined with the structures. In some embodiments, the mixture may be processed to form a powder containing the structures with the surface layer thereon. Alternatively, the mixture may be deposited onto a current collecting substrate and dried to form an electrode layer. Furthermore, the liquid may be an electrolyte containing the surface reagent and a salt. The liquid soaks the previously arranged electrodes in order to contact the structures with the surface reagent.

25 ENERGY STORAGE↗
NASA NTRS2007

Joint Test Report for Validation of Alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel

Headquarters National Aeronautics and Space Administration (NASA) chartered the NASA Acquisition Pollution Prevention (AP2) Office to coordinate agency activities affecting pollution prevention issues identified during system and component acquisition and sustainment processes. The primary objectives of the AP2 Office are to: (1) Reduce or eliminate the use of hazardous materials or hazardous processes at manufacturing, remanufacturing, and sustainment locations. (2) Avoid duplication of effort in actions required to reduce or eliminate hazardous materials through joint center cooperation and technology sharing. The objective of this project was to qualify candidate alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel applications at NASA facilities. This project compares the surface preparation/depainting performance of the proposed alternatives to existing surface preparation/depainting systems or standards. This Joint Test Report (JTR) contains the results of testing as per the outlines of the Joint Test Protocol (JTP), Joint Test Protocol for Validation of Alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel, and the Field Test Plan (FTP), Field Evaluations Test Plan for Validation of Alternative Low-Emission Surface Preparation/Depainting Technologies for Structural Steel, for critical requirements and tests necessary to qualify alternatives for coating removal systems. These tests were derived from engineering, performance, and operational impact (supportability) requirements defined by a consensus of government and industry participants. This JTR documents the results of the testing as well as any test modifications made during the execution of the project. This JTR is made available as a reference for future pollution prevention endeavors by other NASA Centers, the Department of Defense and commercial users to minimize duplication of effort. The current coating removal processes identified herein are for polyurethane, epoxy and other paint systems applied by conventional wet-spray processes. A table summarizes the target hazardous materials, processes and materials, applications, affected programs, and candidate substrates.

Lewis, Pattie↗
DOE OSTI2018

Single Pass Laser Process for Super-Hydrophobic Flexible Surfaces with Micro/Nano Hierarchical Structures

Wetting has been studied in various fields: chemical industry, automobile manufacturing, food companies, and even life sciences. In these studies, super-hydrophobic surfaces have been achieved through complex steps and processes. To realize super-hydrophobicity, however, we demonstrated a simple and single pass laser process for the fabrication of micro/nano hierarchical structures on the flexible polytetrafluoroethylene (PTFE, Teflon) surface. The fabricated hierarchical structures helped increase the hydrophobicity by augmenting the surface roughness and promoting air-trapping. In addition, we employed a low-cost and high-throughput replication process producing numerous polydimethylsiloxane (PDMS) replicas from the laser-processed PTFE film. Thanks to the anti-adhesive characteristics of PTFE and the elasticity of PDMS, the structure perfectly transferred to the replica without any mechanical failure. Moreover, our designed mesh patterns offered the possibility of large area applications through varying the process parameters (pitch, beam spot size, laser fluence, and scan speed). Even though mesh patterns had relatively large pitch (190 μm), we were able to achieve high contact angle (>150°). Through pneumatically deformed structure, we clearly showed that the shape of the droplets on our laser-processed super-hydrophobic surface was spherical. Based on these outcomes, we can expect our single laser pulse exposure process can overcome many drawbacks and offer opportunities for advancing applications of the wetting phenomena.

36 MATERIALS SCIENCE↗
NASA NTRS1973

M553 sphere forming experiment: Pure nickel specimen evaluation

A region or cap of very fine two-dimensional surface growth structure was observed at the top of three of the six pure nickel flight specimens. Such two-dimensional surface growth structures have been observed both on the ground-based specimens and on other surface areas of the flight specimens. However, the fine structures observed on the three flight samples are at least an order of magnitude finer than those previously observed, and resemble similar localized, fine, two-dimensional surface structures observed in both ground and flight specimens for the nickel alloys. The two-dimensional growth areas consist primarily of fine equiaxed grains, specimen SL-2.6, fine dendrites, specimen SL-2.5, or a core of fine equiaxed grains surrounded by a ring of fine dendrites, specimen SL-1.9.

Johnson, P. C.↗
DOE OSTI2018

Supramolecular Assemblies on Surfaces: Nanopatterning, Functionality, and Reactivity

Understanding how molecules interact to form large-scale hierarchical structures on surfaces holds promise for building designer nanoscale constructs with defined chemical and physical properties. Here, we describe early advances in this field and highlight upcoming opportunities and challenges. Both direct intermolecular interactions and those that are mediated by coordinated metal centers or substrates are discussed. These interactions can be additive, but they can also interfere with each other, leading to new assemblies in which electrical potentials vary at distances much larger than those of typical chemical interactions. Earlier spectroscopic and surface measurements have provided partial information on such interfacial effects. In the interim, scanning probe microscopies have assumed defining roles in the field of molecular organization on surfaces, delivering deeper understanding of interactions, structures, and local potentials. Furthermore, self-assembly is a key strategy to form extended structures on surfaces, advancing nanolithography into the chemical dimension and providing simultaneous control at multiple scales. In parallel, the emergence of graphene and the resulting impetus to explore 2D materials have broadened the field, as surface-confined reactions of molecular building blocks provide access to such materials as 2D polymers and graphene nanoribbons. In this Review, we describe recent advances and point out promising directions that will lead to even greater and more robust capabilities to exploit designer surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗