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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,189 records · Page 66
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Moving beyond the Solvent-Tip Approximation to Determine Site-Specific Variations of Interfacial Water Structure through 3D Force Microscopy

Although interfacial solution structure impacts environmental, biological, and technological phenomena, including colloidal stability, protein assembly, heterogeneous nucleation, and water desalination, its molecular details remain poorly understood. Here, we visualize the three-dimensional (3D) hydration structure at the boehmite(010)-water interface using fast force mapping (FFM). Using a self-consistent scheme to decouple long-range tip-sample interactions from short-range solvation forces, we obtain the solution structure with lattice resolution. The results are benchmarked against molecular dynamics simulations that explicitly include the effects of the tip with different levels of approximation and systematically account for tip size, chemistry, and confinement effects. We find four laterally structured water layers within 1 nm of the surface, with the highest water densities at sites adjacent to hydroxyl groups. The key features beyond the first two layers can only be predicted using a full-scale simulation of the boehmite-water-silica system. Our findings further reveal a complex relationship between site-specific chemistry, water density, and long-range particle interactions; and present important advances toward quantitative data interpretation in 3D FFM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing the Effects of the First Atomic Layer on the Dynamic Behavior of Sub-2 nm MgO/Al 2 O 3 Memristors

As electronic devices continue to scale down from the current sub-5 nm range, atomic-scale control of defects becomes increasingly crucial to suppressing their impact on the physical properties of the devices. Memristors present an excellent example as a nonlinear and dynamic device with high speed and endurance required for electronic applications ranging from neuromorphic computing to nonvolatile memories. Herein we investigate the impact of atomic defects in sub-2 nm thick MgO/Al 2 O 3 atomic layer stack (ALS) memristors that use an M1 (switching layer)/M2 (oxygen vacancy reservoir layer) bilayer structure grown using in vacuo atomic layer deposition (iALD). Intriguingly, we revealed a direct correlation of the atomic defects in the M2 layer with the memristor dynamic behavior using a combined analysis of in situ scanning tunneling spectroscopy (iSTS) on the M2 layer and ex situ characterization on the memristors. Specifically, incomplete coverage of the 1st ALD atomic layer of M2 on the electrode yields defects at the M2/electrode interface. Despite the monotonic increase of ALD coverage, by almost three-fold from ~30% to >90%, at completion of the M2 layer of ~ 0.7 nm in thickness, the impact of the defects on the M2/electrode interface has been found detrimental to both memristor switching speed and endurance. Guided by atomistic simulation, we addressed the issue of interface defects via tuning of the Al surface hydroxylation to increase the first atomic layer ALD coverage to ~75%, leading to improved memristor switching speed and endurance by several orders of magnitude. In conclusion, these findings shed light on the correlation between the atomic defects and the dynamic behavior of sub-2 nm memristors and the importance of minimizing the atomic defects in memristors for future electronic applications.

Atomic Layer Deposition↗
DOE OSTI2018

Analytical Model of Atomic Layer Deposition of Films on 3D Structures with High Aspect Ratios

A theoretical model has been suggested that makes it possible to predict the profile of a film deposited on the walls of a high aspect ratio structure (trench) by atomic layer deposition versus the deposition parameters. In addition, the model allows one to calculate the optimal time of precursor doping that provides the conformal coating of the trench walls. The deposition of films with different thicknesses has been described by an approximant that includes two asymptotical deposition conditions with different relationships between the precursor molecule sticking coefficient and aspect ratio of the trench.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tropopause Characteristics Based on Long-Term ARM Radiosonde Data: A Fine-Scale Comparison at the Extratropical SGP Site and Arctic NSA Site

The variations in the characteristics of the tropopause are sensitive indicators for the climate system and climate change. By using Atmospheric Radiation Measurement (ARM) radiosonde data that were recorded at the extratropical Southern Great Plains (SGP) and Arctic North Slope of Alaska (NSA) sites over an 18-year period (January 2003 to December 2020), this study performs a fine-scale comparison of the climatological tropopause features between these two sites that are characterized by different climates. The static stability increases rapidly above the tropopause at both sites, indicating the widespread existence of a tropopause inversion layer. The structures of both the tropopause inversion layer and the stability transition layer are more obvious at NSA than at SGP, and the seasonal variation trends of the tropopause inversion layer and stability transition layer are distinctly different between the two sites. A fitting method was used to derive the fitted tropopause height and tropopause sharpness (λ). Although this fitting method may determine a secondary tropopause rather than the primary tropopause when multiple tropopause heights are identified on one radiosonde profile, the fitted tropopause heights generally agree well with the observed tropopause heights. Broad tropopause sharpness values (λ > 2 km) occur more frequently at SGP than at NSA, resulting in a greater average tropopause sharpness at SGP (1.0 km) than at NSA (0.6 km). Significant positive trends are exhibited by the tropopause heights over the two sites, with rates of increase of 23.7 ± 6.5 m yr ⁻1 at SGP and 28.0 ± 4.0 m yr ⁻1 at NSA during the study period.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

The microstructure of SCS-6 SiC fiber

A thorough investigation of the microstructure of single SCS-6 SiC fibers widely used as reinforcements in metal-matrix and ceramic-matrix composites has been made. Various techniques of EM including SEM, TEM, HREM parallel electron energy loss spectroscopy (PEELS), and SAM have been used to analyze and characterize the microstructure. The fiber is a complicated composite consisting of many different layers of SiC deposited on a carbon core and different carbonaceous coatings covering the SiC layers. The structural and chemical aspects of each layer are characterized and discussed.

Ning, X. J.↗
NASA NTRS2006

Lightweight, Segmented, Mostly Silicon Telescope Mirror

A document presents the concept of a curved telescope primary reflector structure, made mostly of silicon, that would have an areal mass density 1 kg/m2 and would be deployed in outer space, where it would be operated at a temperature in the cryogenic range. The concept provides for adjustment of the shape of the mirror to maintain the required precise optical surface figure despite the flexibility inherent in the ultra-lightweight design. The structure would include a thin mirror layer divided into hexagonal segments supported by flexure hinges on a lightweight two-layer backing structure. Each segment would also be supported at three points by sets of piezoelectric linear microactuators that could impose small displacements along the optical axis. The excitations applied to the aforementioned microactuators would be chosen to effect fine adjustments of the axial positions and the orientations of the segments relative to the supporting structure. Other piezoelectric linear microactuators embedded in the backing structure would enable control of the displacements of the segments along the hexagonal axes; they would also enable control of the curvature of the backing structure and, thus, additional control of the curvature of the reflector.

Yang, Eui-Hyeok↗
NASA NTRS2014

Constraints on Vesta's Interior Structure Using Gravity and Shape Models from the Dawn Mission

We use the shape and gravity field of Vesta determined from observations of the Dawn spacecraft to place constraints on the asteroid's interior structure. We compute a three-layer interior structure model by minimizing the power of the residual gravity anomaly. The densities of the mantle and crust are based on constraints derived from the Howardite-Eucrite-Diogenite (HED) meteorites. Vesta's present-day shape is not in hydrostatic equilibrium. The Rheasilvia and Veneneia impact basins have a large effect on Vesta's shape and are the main source of deviation from hydrostatic shape. Constraining a pre-giant-impact rotation rate and orientation of the spin axis from an ellipsoidal fit to the parts of Vesta unaffected by the giant impacts, and using the theory of figure, we can constrain the shape of the core. Our solution for Vesta's crust-mantle interface reveals a belt of thick crust around Rheasilvia and Veneneia. The thinnest crust is in the floor of the two basins and in the Vestalia Terra region. Our solution does not reveal an uplift of the crust-mantle boundary to the surface in the largest basins. This, together with the lack of olivine detected by the Visible and Infrared Spectrometer (VIR) data in Rheasilvia and Veneneia, indicates that Vesta's presumed olivine mantle was either not brought to the surface by these large impacts or was covered by ejecta from subsequent impacts.

Interiors↗
DOE OSTI2020

Elucidating the Influence of Residual Polymer and Gas Environment on the Electronic Structure of a Graphene Layer Using in Situ APXPS

We use in situ ambient pressure X-ray photoelectron spectroscopy (APXPS) and ultraviolet photoelectron spectroscopy (UPS) to develop an effective method for studying changes in the graphene (Gr) electronic structure according to certain circumstance. The amount of polymethyl methacrylate (PMMA) residual polymer (RP), inevitably generated during the Gr transfer process, is significantly reduced from Gr surface by thermal annealing. This processed Gr is then sequentially exposed to specific gas environments (Ar, N 2 , O 2 , and CO 2 ), and APXPS or UPS is carried out to investigate the variations in the Gr electronic structure including the work function. When the amount of PMMA RP on Gr is reduced, the position of the main carbon peak shifts by more than 0.4 eV to a higher binding energy (in XPS spectra), and the secondary electron cutoff moves by about 0.2 eV to a lower binding energy (in UPS spectra). These changes are generally caused by a decrease in the Gr work function. On the other hand, exposure to the gas environments at different temperatures that we investigated did not produce significant changes in the work function and chemical states of Gr. These results confirm that the material in contact with Gr should be considered to achieve the desired Gr performance in electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effects of oxidant gas for atomic layer deposition on crystal structure and fatigue of ferroelectric Hf x Zr 1-x O 2 thin films

TiN/Hf x Zr 1-x O 2 (HZO)/TiN capacitors were prepared using two types of HZO films fabricated by atomic layer deposition using H 2 O or O 2 plasma as an oxidant gas, and post-deposition annealing at 400 °C was performed before the TiN top-electrode fabrication. The ferroelectric orthorhombic phase was dominantly formed for the O 2 plasma-based capacitor due to the strongly oxidizing source of O 2 plasma, resulted in higher remanent polarization (2P r = 20 µC/cm 2 ) than that (13 µC/cm 2 ) of the H 2 O-based capacitor. The fatigue properties for the O 2 plasma-based capacitor were improved by 14 % after 106 cycles compared to the H 2 O-based capacitor. This could be attributed to an oxygen-rich interface reaction layer (IRL) including TiO x between the HZO film and TiN bottom-electrode for the O 2 plasma-based capacitor. In conclusion, based on these results, superior 2P r and fatigue properties can be obtained using O 2 plasma-based HZO films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Physically Based Modeling of PEMFC Cathode Catalyst Layers: Effective Microstructure and Ionomer Structure–Property Relationship Impacts

Abstract This work presents a pseudo-two-dimensional proton exchange membrane fuel cell (PEMFC) model incorporating Nafion ionomer structure–property relationships in the cathode catalyst layer (CL) to capture and explain losses at low Pt loading. Structural data from neutron reflectometry and thin film Nafion conductivity measurements predict variations in the oxygen diffusion coefficient and ionic conductivity with changing CL ionomer thickness and Pt loading. By including these structure–property relationships, predicted polarization curves agree closely with previously published experimental data from cells with Pt loadings between 0.025 and 0.2 mg/cm2. Results demonstrate that structure–property relationships based on physically measurable ionomer and CL properties provide a feasible interpretation of PEMFC CL phenomena for a range of Pt loadings and help explain previously unaccounted-for losses at low Pt. Results also show that simulations must account for surface species coverage variations in order to properly capture the kinetic losses. Finally, results suggest that an increase in ionomer thickness surrounding the C/Pt surfaces may lead to improved cell performance due to improved ionic conductivity.

Electrochemistry↗
NASA NTRS1993

Structure of the dayside reconnection layer in resistive MHD and hybrid models

Numerical simulations were performed to investigate the structure of the reconnection layer at the dayside magnetopause. Two typical cases are examined in detail; both are asymmetric in magnetic field and plasma density. In case 1, the guide fields in the magnetosheath and in the magnetosphere are set at zero and thus the tangential magnetic fields on the two sides of the initial current sheet are exactly antiparallel. In case 2, the angle between the tangential magnetic fields on the two sides of the initial current sheet is 145 deg. The results obtained from a resistive MHD model and from a hybrid model are found to be different. In the MHD simulation of case 1, a 2-4 intermediate shock is found to bound the reconnection layer on the magnetosheath side, while an Alfven wave pulse bounds the reconnection layer on the magnetospheric side. In case 2, it is found that a time-dependent intermediate shock (TDIS) bounds the reconnection layer on the magnetosheath side, with a slow expansion wave propagating behind. With the MHD simulations, in the general case in which the tangential magnetic fields on the two sides of the initial current sheet are not exactly antiparallel, a rotational discontinuity across which the tangential magnetic field rotates, a large angle is found to bound the reconnection layer on the magnetosheath side.

Lin, Y.↗
DOE OSTI2022

Pulsed laser deposition and structural evolution of BaF 2 nanolayers in Eu-doped BaF 2 /Al 2 O 3 layered optical nanocomposite thin films

Here, we have developed a pulsed laser deposition (PLD) geometry for the growth of uniform BaF 2 nanoscale thin films, through control of the deposition conditions. Our goal is to use the BaF 2 layers with controllable structure as component layers in layered optical nanocomposites. The structure of the BaF 2 nanolayer evolves as a function of the layer thickness: BaF 2 grows via a layer-by-layer growth mode on Al 2 O 3 ; the layers are amorphous for a thickness < 3 nm, and then become nanocrystalline as the layer thickness increases. The BaF 2 nanocrystals have an FCC crystal structure with a weak < 111 > texture that becomes stronger for thicker films. We then demonstrate that our BaF2 films can be introduced into layered Al 2 O 3 /BaF 2 /EuO x nanocomposite films, which allows for control of the relative position of the Eu ions and the BaF 2 layer. Cross-section samples of the multilayered films show interfacial intermixing between the layers, which is related to implantation during the PLD process. This intermixing enables the incorporation of Eu ions into BaF 2 layers and form a thin Eu-doped BaF 2 nanolayer at the interface. The layered nanocomposite films show photoluminescence (PL) emission from Eu 3+ ions, and the PL intensity changes can be correlated with the crystallinity and crystal size changes in the BaF 2 layer. Our results provide guidance for achieving thin film nanocomposite materials with controllable structure and photoluminescence behavior for light emitting diodes, photovoltaics and other optical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Tuning Excitonic Properties of Pure and Mixed Halide Perovskite Thin Films via Interfacial Engineering

Abstract The authors explore the potential of ZnO layers of different morphologies, including single crystalline, micro‐structured, and nano‐structured substrates, for tuning exciton binding energy and influencing charge extraction when interfaced with pure (CH 3 NH 3 PbI 3 ) and mixed (CH 3 NH 3 PbI 3− x Cl x ) halide hybrid perovskite (PVSK) thin films. Electron microscopy characterization of the PVSK/ZnO interfaces are correlated with charge transfer properties, probed by means of temperature, power, and time‐resolved photoluminescence (PL) spectroscopy. The results show that at room temperature, the single crystalline ZnO film promotes PL quenching, and reduces recombination lifetime along with exciton density in the PVSK films, all indicative of efficient electron extraction. Nevertheless, the micro‐structured ZnO layers exhibit a mild increase of the PVSK PL at room temperature, and the nano‐structured ZnO enhances PL by up to several thousand‐fold, while simultaneously enhancing recombination rates by 50%. These trends are temperature dependent, and the findings highlight two opposing aspects of how excitonic dissociation in PVSK thin films is affected by the morphology of the underlying ZnO layers. While the single crystalline ZnO can be leveraged as an efficient electron extraction layer for application in photovoltaic devices, the micro‐ and nano‐structured ones offer potential new opportunities for utilization of high quantum yield hybrid perovskites in opto‐electronic platforms.

Nikolaidou, Katerina↗
DOE OSTI2022

Spin-polarized imaging of the antiferromagnetic structure and field-tunable bound states in kagome magnet FeSn

Abstract Kagome metals are an exciting playground for the explorations of novel phenomena at the intersection of topology, electron correlations and magnetism. The family of FeSn-based kagome magnets in particular attracted a lot of attention for simplicity of the layered crystal structure and tunable topological electronic band structure. Despite a significant progress in understanding their bulk properties, surface electronic and magnetic structures are yet to be fully explored in many of these systems. In this work, we focus on a prototypical kagome metal FeSn. Using a combination of spin-averaged and spin-polarized scanning tunneling microscopy, we provide the first atomic-scale visualization of the layered antiferromagnetic structure at the surface of FeSn. In contrast to the field-tunable electronic structure of cousin material Fe 3 Sn 2 that is a ferromagnet, we find that electronic density-of-states of FeSn is robust to the application of external magnetic field. Interestingly, despite the field insensitive electronic band structure, FeSn exhibits bound states tied to specific impurities with large effective moments that strongly couple to the magnetic field. Our experiments provide microscopic insights necessary for theoretical modeling of FeSn and serve as a spring board for spin-polarized measurements of topological magnets in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Creation and Investigation of Organic Light-Emitting Structures Containing Arrays of Colloidal Quantum Dots

We have created organic electroluminescent structures—ITO/TPD/Alq3/Al and ITO/PEDOT:PSS/TPD/Alq3/Al—which are organic light-emitting diodes (OLEDs). Experiments on the incorporation of CdSe/ZnS colloidal quantum dots into the active layer of the structure have been performed. The parameters of the created structures have been determined using optical-spectroscopy methods. The appropriateness of using the method of high-speed vacuum thermal deposition as a main method for the deposition of structural layers has been demonstrated, and the possibility of accelerated formation of layers of the material without disturbing its chemical structure has been shown. By measuring the photoluminescence spectra at different points in samples, we have determined the quality of the obtained structures and plotted maps of the radiation power distribution of the material and of its thickness. Recommendations for the creation of upper contacts and other regions of light-emitting structures have been formulated. We have created organic structures with ITO/PEDOT:PSS/TPD/TPD + CQD’s CdSe/Alq3/Al colloidal quantum dots, in which electroluminescence of CdSe/ZnS quantum dots has been obtained for a wide range of applied voltages. It has been shown that the introduction of colloidal quantum dots into the structure leads to a significant modification of its electroluminescence spectrum.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Layer-by-layer growth of graphene oxide multilayers using robust interlayer linking chemistry. 2 Zr–bissulfates

We report on the facile layer-by-layer growth of graphene oxide sulfate (GO-S) multilayer structures. The layers are bonded to a modified planar silica support using Zr 4+ ions. Optical ellipsometry shows step-by-step layer growth with layer thickness consistent with that expected from molecular mechanics calculations. The reaction to form Zr–bissulfate linkages is facile, with multistep layer deposition occurring within six to ten minutes per layer. The GO-S layers can be deposited directly on GO-S underlayer(s) or interlayer spacers can be incorporated to control the spacing with GO-S layers. X-ray photoelectron spectroscopy (XPS) data provides information on the density of the sulfonated groups present at the graphene oxide surface and on the Zr : S ratio. This is the first report we are aware of that demonstrates robust layer-by-layer growth of graphene oxide structures.

Graphene oxide↗
NASA NTRS1984

Natural large-scale structures in the axisymmetric mixing layer

The present study is concerned with the optimization of conditional sampling techniques for eduction of naturally occurring large-scale structures in an axisymmetric mixing layer, and a comparison of the natural structure with that induced by means of controlled excitation. Questions regarding the sensitivity of the educed structure to the excitation amplitude are also explored. Aspects regarding the eduction with the high-speed-side reference signal are considered, taking into account structure identification, the smearing effect and a comparison with the structure under excitation, the effects of the threshold level, and the effect of a trigger-level window. Attention is given to structure characteristics and their dependence on Reynolds number and initial condition.

Zaman, K. B. M. Q.↗