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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Studies on morphology of Langmuir-Blodgett films of stearic acid deposited with different orientation of substrates with respect to compression

The Langmuir monolayer at an air-water interface shows remarkably different surface pressure – area isotherm, when measured with the surface normal of a Wilhemly plate parallel or perpendicular to the direction of compression of the monolayer. Such difference arises due to difference in stress exerted by the monolayer on the plate in different direction. In this article, we report the effect of changing the direction of substrate normal with respect to the compression of the monolayer during Langmuir-Blodgett (LB) film deposition on the morphology of the films. The morphology of the LB film of stearic acid was studied using an atomic force microscope (AFM). The morphology of the LB films was found to be different due to difference in the stress in different directions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Insights into Heterogeneous Catalysts under Reaction Conditions by In Situ/Operando Electron Microscopy

The advancement of clean energy and environment depends strongly on the development of efficient catalysts in a wide range of heterogeneous catalytic reactions, which has benefited from transmission electron microscopic techniques in determining the atomic-scale morphologies and structures. However, it is the morphology and structure under the catalytic reaction conditions that determine the performance of the catalyst, which has captured a surge of interest in developing and applying in situ/operando transmission electron microscopic techniques in heterogeneous catalysis. The major theme of this review is to highlight some of the most recent insights into heterogeneous catalysts under the relevant reaction conditions using in situ/operando transmission electron microscopic techniques. Rather than a comprehensive overview of the basic principles of in situ/operando techniques, this review focuses on the insights into the atomic-scale/nanoscale details of various catalysts ranging from single-component to multicomponent catalysts under heterogeneous catalytic, electrocatalytic, and photocatalytic reaction conditions involving both gas–solid and liquid–solid interfaces. Here, this focus is coupled with discussions of the correlation of the atomic, molecular, and nanoscale morphology, composition, and structure with the catalytic properties under the reaction conditions, shining light on the challenges and opportunities in design of nanostructured catalysts for clean and sustainable energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Piezophototronic Effect in Single-Atomic-Layer MoS 2 for Strain-Gated Flexible Optoelectronics

Strain-gated flexible optoelectronics are reported based on monolayer MoS2. Utilizing the piezoelectric polarization created at metal-MoS2 interface to modulate the separation/transport of photogenerated carriers, the piezophototronic effect is applied to implement atomic-layer-thick phototransistor. Coupling between piezoelectricity and photogenerated carriers may enable the development of novel optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structural properties and dielectric function of graphene grown by high-temperature sublimation on 4H-SiC(000-1)

Understanding and controlling growth of graphene on the carbon face (C-face) of SiC presents a significant challenge. In this work, we study the structural, vibrational, and dielectric function properties of graphene grown on the C-face of 4H-SiC by high-temperature sublimation in an argon atmosphere. The effect of growth temperature on the graphene number of layers and crystallite size is investigated and discussed in relation to graphene coverage and thickness homogeneity. An amorphous carbon layer at the interface between SiC and the graphene is identified, and its evolution with growth temperature is established. Atomic force microscopy, micro-Raman scattering spectroscopy, spectroscopic ellipsometry, and high-resolution cross-sectional transmission electron microscopy are combined to determine and correlate thickness, stacking order, dielectric function, and interface properties of graphene. The role of surface defects and growth temperature on the graphene growth mechanism and stacking is discussed, and a conclusion about the critical factors to achieve decoupled graphene layers is drawn.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

An implementation and evaluation of the MPI 3.0 one-sided communication interface

The Q1 Message Passing Interface (MPI) 3.0 standard includes a significant revision to MPI’s remote memory access (RMA) interface, which provides support for one-sided communication. MPI-3 RMA is expected to greatly enhance the usability and performance ofMPI RMA.We present the first complete implementation of MPI-3 RMA and document implementation techniques and performance optimization opportunities enabled by the new interface. Our implementation targets messaging-based networks and is publicly available in the latest release of the MPICH MPI implementation. Here using this implementation, we explore the performance impact of new MPI-3 functionality and semantics. Results indicate that the MPI-3 RMA interface provides significant advantages over the MPI-2 interface by enabling increased communication concurrency through relaxed semantics in the interface and additional routines that provide new window types, synchronization modes, and atomic operations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Quasi-In-Situ Analysis of Electrode Top Atomic Layers via High-Sensitivity Low-Energy Ion Scattering and Potential-Controlled Sample Transfer

Electrocatalytic reactions involve interfacial interactions between the surfaces of electrodes and reactive species at an electrolyte interface. There are presently no universal or unambiguous methods to directly assay the active top atomic layer composition that influences the reactivity of these electrodes under relevant operating conditions. Low-energy ion scattering (LEIS) spectroscopy is a surface characterization technique that yields compositional analysis of the outermost atomic layer of a material, but it must be performed in ultrahigh vacuum (UHV). Application of LEIS measurements to electrochemical materials that are removed from ambient liquid-phase environments thus leaves an open question as to whether the surface that is transferred to UHV is truly the surface that manifested during the electrochemical reaction. Toward the goal of preserving the active surface state, we developed a sample transfer workflow for LEIS enabling air-free removal and drying of an electrode from an electrochemical cell while maintaining control of the potential using an auxiliary electrode. The potential-controlled emersion method was demonstrated to give distinct potential-dependent surface compositions for a Cu−Pd alloy relative to removal after uncontrolled return to open-circuit potential. A Cu-enriched surface was found at anodic potential and a Pd-enriched surface at cathodic potential, suggesting that the approach can be used to retain representative atomic configurations during transfer. Since adsorbates will often persist from the reaction environment, conventional sample pretreatment methods for removal, including atomic O and atomic H exposure, were also contrasted. Both methods were found to differ with results from incidental low-dose depth profiling by the LEIS primary ion source, which removes adventitious species and surface atoms during the course of repeated measurements. These depth profiles were found to be sensitive to sample history and thus qualitatively informative, despite the possible changes induced by ion damage. The results exhibit (i) the need for complete control over the polarization state of the sample at all times (no excursions to open circuit during transfer) and (ii) the utility of low-dose depth profiling to capture changes in the near-surface composition.

Alloys↗
DOE OSTI2020

Structure of the Electrical Double Layer at the Interface between an Ionic Liquid and Tungsten Oxide in Ion-Gated Transistors

The structure of electrical double layers at electrified interfaces is of utmost importance for electrochemical energy storage as well as printable, flexible, and bioelectronic devices, such as ion-gated transistors (IGTs). Here we report a study based on atomic force microscopy force–distance profiling on electrical double layers forming at the interface between the ionic liquid 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide and sol–gel films of mesoporous tungsten oxide. Here, we successfully followed, under in operando conditions, the evolution of the arrangement of the ions at the interface with the tungsten oxide films used as channel materials in IGTs. Our work sheds light on the mechanism of operation of IGTs, thus offering the possibility of optimizing their performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Investigation of the Mn{sub 3−δ}Ga/MgO interface for magnetic tunneling junctions

The Mn{sub 3}Ga Heusler compound and related alloys are the most promising materials for the realization of spin-transfer-torque magnetoresistive memories. Mn–Ga films exhibits perpendicular magnetic anisotropy and high spin polarization and can be used to improve the performance of MgO-based magneto tunneling junctions. The interface between Mn–Ga and MgO films were chemically characterized by hard x-ray photoelectron spectroscopy. The experiment indicated the formation of Ga-O bonds at the interface and evidenced changes in the local environment of Mn atoms in the proximity of the MgO film. We show that the deposition of few monoatomic layers of Mg on top of Mn–Ga film, before the MgO deposition, strongly suppresses the oxidation of gallium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Scalable Al 2 O 3 –TiO 2 Conductive Oxide Interfaces as Defect Reservoirs for Resistive Switching Devices

Abstract Resistive switching devices herald a transformative technology for memory and computation, offering considerable advantages in performance and energy efficiency. Here, a simple and scalable material system of conductive oxide interfaces is employed, and their unique properties are leveraged for a new type of resistive switching device. An Al 2 O 3 –TiO 2 ‐based valence‐change resistive switching device, where the conductive oxide interface serves both as the bottom electrode and as a reservoir of defects for switching, is demonstrated. The amorphous–polycrystalline Al 2 O 3 –TiO 2 conductive interface is obtained following the technological path of simplifying the fabrication of the 2D electron gases (2DEGs), making them scalable for practical mass integration. Physical analysis of the device chemistry and microstructure with comprehensive electrical analysis of its switching behavior and performance is combined. The origin of the resistive switching is pinpointed to the conductive oxide interface, which serves both as the bottom electrode and as a reservoir of oxygen vacancies. The latter plays a key role in valence‐change resistive switching devices. The new device, based on scalable and complementary metal–oxide–semiconductor (CMOS)‐technology‐compatible fabrication processes, opens new design spaces toward increased tunability and simplification of the device selection challenge.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Probing ultrathin film continuity and interface abruptness with x-ray photoelectron spectroscopy and low-energy ion scattering

The authors have examined ultrathin (≤10 Å) tantalum nitride (TaN{sub x}) thin films deposited by atomic layer deposition (ALD) on three surfaces relevant to interconnect layers in microelectronic devices: thermally grown SiO{sub 2}; a Cu thin film grown by physical vapor deposition, and a carbon-doped SiO{sub 2} porous low-κ thin film. The authors have employed ex situ angle-resolved x-ray photoelectron spectroscopy (ARXPS), low-energy ion scattering spectroscopy (LEISS), and atomic force microscopy (AFM) to determine the continuity of these thin films, and by implication, the abruptness of the thin film/substrate interface. On SiO{sub 2} and low-κ, the authors find similar results: both ARXPS and AFM indicate that smooth, uniform thin films are deposited, consistent with nearly layer-by-layer growth of TaN{sub x} on these surfaces. Examination of these films using LEISS reveals that while the 10 Å TaN{sub x} thin films are continuous, the 5 Å TaN{sub x} thin films are not continuous and may possess on the order of ∼10% exposed substrate in the form of small subnanometer inclusions. On Cu, the situation is quite different. The TaN{sub x} thin films on these surfaces are not continuous, and our results point to a mixed layer of TaN{sub x} and Cu forming during ALD. In all cases, if one were to rely solely on results from ARXPS, the picture would be incomplete as the results from LEISS are ultimately decisive concerning thin film continuity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exfoliating silica bilayers via intercalation at the silica/transition metal interface

The growth of the silica (SiO 2 ) bilayer (BL) films on transition metal (TM) surfaces creates a new class of two-dimensional (2D) crystalline, self-contained materials that interact weakly with the TM substrate. The BL-silica/TM heterojunction has shown unique physical and chemical properties that can lead to new chemical reaction mechanisms under the sub-nm confinement and broad potential applications ranging from surface protection, nano transistors, molecular sieves to nuclear waste removal. Novel applications of BL-silica can be further explored as a constituent of van der Waals assembly of 2D materials. Key to these applications is an unmet technical challenge to exfoliate and transfer BL-silica films in a large area from one substrate to another without material damage. In this study, we propose a new exfoliation mechanism based on gas molecule intercalation from density functional theory studies of the BL-silica/TM heterojunction. Here, we found that the intercalation of O atoms and CO molecules at the BL-silica/TM interface weakens the BL-silica—TM hybridization, which results in an exponential decrease of the exfoliation energy against the interface distance as the coverage of interfacial species increases. This new intercalation mechanism opens up the opportunity for non-damaging exfoliation and transfer of large area silica bilayers.

36 MATERIALS SCIENCE↗
NASA NTRS1984

LEED and AES characterization of the GaAs(110)-ZnSe interface

In this paper, a study is conducted of the composition and structure of epitaxial ZnSe films grown by congruent evaporation on GaAs(110) at a rate of 2 A/min. It is found that the films grown on 300 C GaAs are nearly stoichiometric and form an abrupt interface with the substrate. Films grown at higher temperature (T greater than 350-400 C) are Se rich. The crystallinity of films grown at 300 C is good and their surface atomic geometry is identical to that of a ZnSe crystal. The GaAs-ZnSe interface geometry seems to be dominated by the Se-substrate bonds. The adsorption of Se, during the formation of very thin ZnSe films (2-3 A), produces a (1 x 2) LEED pattern and modifications of the LEED I-V profiles, which probably indicate a change in the substrate atomic relaxation.

Tu, D.-W.↗
DOE OSTI2023

DIPS-Plus: The enhanced database of interacting protein structures for interface prediction

Abstract In this work, we expand on a dataset recently introduced for protein interface prediction (PIP), the Database of Interacting Protein Structures (DIPS), to present DIPS-Plus, an enhanced, feature-rich dataset of 42,112 complexes for machine learning of protein interfaces. While the original DIPS dataset contains only the Cartesian coordinates for atoms contained in the protein complex along with their types, DIPS-Plus contains multiple residue-level features including surface proximities, half-sphere amino acid compositions, and new profile hidden Markov model (HMM)-based sequence features for each amino acid, providing researchers a curated feature bank for training protein interface prediction methods. We demonstrate through rigorous benchmarks that training an existing state-of-the-art (SOTA) model for PIP on DIPS-Plus yields new SOTA results, surpassing the performance of some of the latest models trained on residue-level and atom-level encodings of protein complexes to date.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Interface velocity dependent solute trapping and phase selection during rapid solidification of laser melted hypo-eutectic Al-11at.%Cu alloy

Microstructure formation of a hypo-eutectic Al-11Cu (atom percent) alloy during solidification after laser melting has been studied by transmission electron microscopy (TEM). The evolution of the solid-liquid-interface velocity, V SL , during the solidification process has been determined from direct observation by in-situ TEM. This enabled correlating V SL with development of four distinct microstructure zones. Crystal growth mode transitions from planar to cellular, cellular to dendritic, dendritic to cellular, and cellular to planar, have been observed for the accelerating solid-liquid-interface. The transition from coupled two-phase growth to the single-phase growth occurred for V SL = V a = (0.80±0.05) m/s, where V a is the velocity of absolute stability, at the onset of banded morphology grain formation. The in-situ and post-mortem TEM uniquely permitted determination of the non-equilibrium solidus for the rapidly solidifying Al-11Cu alloy. Experimental evidence for solute clustering and chemical ordering tendencies at length scales on the order of ≤ 5nm has been detected in the single-phase regions of the banded grains. The structural features of the single-phase bands have been interpreted as signatures of ‘frozen in’ configurations present in the liquid boundary layer adjacent to the growing crystal, which has a width of about 3nm. Finally, the nano-scale spatiotemporal resolution experimental TEM studies performed here provided quantitative metrics, e.g. the solidification interface velocity dependent solute concentration of the α-Al phase and the near-atomic scale structure in the single-phase bands, that are uniquely suitable for comparison with theory and model predictions for solidification microstructure development in multicomponent alloys after laser melting.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Atomic deuteration of epitaxial many-layer graphene on 4H-SiC(000$\bar{1}$)

From research on single-layer graphene, we find that atomic deuteration indeed does lead to reversible chemisorption. Yet, we find that atomic deuterium treatment of many-layer epitaxially grown graphene on C-face 4H-SiC only affects the surface graphene layer and the buried graphene/SiC interface. Raman and x-ray diffraction experiments reveal that only a small portion of the graphene is affected, showing no interlayer incorporation of deuterium. Nonetheless, x-ray reflectivity and cross-sectional transmission electron microscopy demonstrate a change of the buried graphene/SiC interface, which resembles a delamination of graphene from the substrate. In some cases, multiple atomic treatments lead to complete delamination of the graphene film.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Transition radiation of multicharged ions

The problem of the transition radiation of multicharged ions at the interface between two media and in a thin plate under the charge-exchange conditions has been solved. It has been shown that the processes of pickup (or loss) of electrons by accelerated multicharged ions at the interface between two media significantly increases the yield of transition radiation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Effect of stacking sequence on crystallization in Al/a-Ge bilayer thin films

Two types of bilayer thin films with different deposition sequences, i.e., amorphous Ge under Al (a-Ge/Al) and the inverse (Al/a-Ge), were prepared by magnetron sputtering at room temperature. In-situ and ex-situ thermal annealing were compared to study the effect of the stacking sequence on crystallization of amorphous Ge. Although metal-induced crystallization occurred in both cases at low temperature, layer exchange was observed only in a-Ge/Al. In fact, compressive stress could usually be produced when Ge atoms diffused into Al grain boundaries and crystallized there. In the a-Ge/Al system, the stress could be released through diffusion of Al atoms onto the surface and formation of hillocks. Thus, grain boundary (GB) mediated crystallization was dominant in the whole process and layer exchange occurred. However, in the Al/a-Ge system, it was difficult for stress to be relaxed because the Ge sublayer and substrate restricted the diffusion of Al atoms. GB-mediated crystallization was, therefore, considerably suppressed and interface-mediated crystallization was preferred without layer exchange. This leads to distinct morphologies of dendrites in the two systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of proteoglycans at interfaces as related to location, architecture, and mechanical cues

Covalently bound functional GAGs orchestrate tissue mechanics through time-dependent characteristics. The role of specific glycosaminoglycans (GAGs) at the ligament-cementum and cementum-dentin interfaces within a human periodontal complex were examined. Matrix swelling and resistance to compression under health and modeled diseased states was investigated. The presence of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs at the ligament-cementum and cementum-dentin interfaces in human molars (N = 5) was illustrated by using enzymes, atomic force microscopy (AFM), and AFM-based nanoindentation. Furthermore, the change in physical characteristics of modeled diseased states through sequential digestion of keratin sulfate (KS) and chondroitin sulfate (CS) GAGs was investigated. One-way ANOVA tests with P < 0.05 were performed to determine significant differences between groups. Additionally, the presence of mineral within the seemingly hygroscopic interfaces was investigated using transmission electron microscopy. Immunohistochemistry (N = 3) indicated presence of biglycan and fibromodulin small leucine rich proteoglycans at the interfaces. Digestion of matrices with enzymes confirmed the presence of KS and CS GAGs at the interfaces by illustrating a change in ti ssue architecture and mechanics. A significant increase in height (nm), decrease in elastic modulus (GPa), and tissue deformation rate (nm/s) of the PDL-C attachment site (215 ± 63-424 ± 94 nm; 1.5 ± 0.7-0.4 ± 0.2 GPa; 21 ± 7-48 ± 22 nm/s), and cementum-dentin interface (122 ± 69-360 ± 159 nm; 2.9 ± 1.3-0.7 ± 0.3 GPa; 18 ± 4-30 ± 6 nm/s) was observed. The sequential removal of GAGs indicated loss in intricate structural hierarchy of hygroscopic interfaces. From a mechanics perspective, GAGs provide tissue recovery/resilience. Our results provide insights into the role of GAGs toward conserved tooth movement in the socket in response to mechanical loads, and modulation of potentially deleterious strain at tissue interfaces.

59 BASIC BIOLOGICAL SCIENCES↗