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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Ab Initio Predictions of Strong Interfaces in Transition-Metal Carbides and Nitrides for Superhard Nanocomposite Coating Applications

Conceiving strong interfaces represents an effective direction in the development of superhard nanocomposite materials for practical applications in protective coatings. Additionally, in the pursuit of engineering strong nanoscale interfaces between cubic rock-salt (B1) domains, we investigate using density functional theory (DFT) coherent interface models designed based on hexagonal (HX) NiAs and WC structures, as well as experiment. The DFT screening of a collection of transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides indicates that the interface models provided by the HX polymorphs store little coherency strain and develop an energetic advantage as the valence-electron concentration increases. Finally, our result suggests that harnessing the polymorphism encountered in transition-metal (M = Zr, Hf, Nb, Ta) carbides and nitrides for interface design represents a promising strategy for advancing superhard nanomaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

In Situ Measurement of Buried Electrolyte–Electrode Interfaces for Solid State Batteries with Nanometer Level Precision

Many technologies including high-energy solid-state batteries rely on high quality solid–solid interfaces. Solid–solid interfaces are particularly difficult to study as their nature requires the interface to be buried. Here, in this work, we demonstrate the use of a combination of neutron reflectometry and in situ electrochemistry to measure the interface between Li metal and the solid electrolyte LiPON across an 8 cm 2 area. Neutron reflectometry measurements confirm the interphase to be less than 7 nm thick. The neutron reflectometry data further emphasize that the interphase that forms is a chemical gradient consisting of a Li-rich layer that gradually decreases in Li content until it blends into pure LiPON. Experimental confirmation that we can make ideal solid–solid interphases less than 10 nm thick will help facilitate the adoption of high efficiency next generation solid state batteries. Further this combination of complementary techniques provides a more general methodology for studying buried solid–solid interfaces across applications.

25 ENERGY STORAGE↗
DOE OSTI2019

Interference Provides Clarity: Direct Observation of 2D Materials at Fluid–Fluid Interfaces

Monolayer particles of two-dimensional (2D) materials represent a scientifically and technologically interesting class of anisotropic particles with colloidal-scale lateral sizes but sub-nanometer thicknesses. This atomic-scale thickness leads to interesting phenomena that can be exploited in next-generation thin-film technologies, and fluid-fluid interfaces provide a potentially scalable platform to confine, assemble, and deposit functional thin films of 2D materials. However, directly observing how these materials interact and assemble into a given film morphology is experimentally challenging because of their sub-nanometer thicknesses. Here, we demonstrate the ability to directly observe graphene, molybdenum disulfide (MoS2), and hexagonal boron nitride (h-BN) particles at fluid-fluid interfaces using interference reflection microscopy (IRM). Monolayer MoS2 and graphene particles demonstrated >10% optical contrast at an air-water interface, which allowed us to quantitatively analyze in situ images of self-assembled MoS2 particles and to map trajectories of interacting graphene particles. Additionally, the Brownian motion of a graphene particle was tracked and analyzed in the context of passive microrheology theory for 2D particle probes. Our results demonstrate how IRM can be used to obtain quantitative spatiotemporal information regarding the self-assembly and dynamics of 2D materials at fluid-fluid interfaces. It will have a significant impact on our ability to investigate systems of atomically thin particles at fluid-fluid interfaces, an area that has fundamental scientific importance and materials science applications but has suffered from a lack of direct, in situ observation techniques.

2D material↗
DOE OSTI2024

Bottlebrush Block Copolymers at the Interface of Immiscible Liquids: Adsorption and Lateral Packing

Amphiphilic bottlebrush block copolymers (BBCPs), having a hydrophilic bottlebrush polymer (BP) linked covalently to a hydrophobic BP, were found to segregate to liquid-liquid interfaces to minimize the free energy of the system. The key parameter influencing the outcome of the experiments is the ratio between the degree of polymerization of the backbone (NBB) and that of the side-chain brushes (NSC). Specifically, a spherical, star-like configuration results when NBB < NSC, while a cylindrical, bottlebrush-like shape is preferred when NBB > NSC. Dynamic interfacial tension (γ) and fluorescence recovery after photobleaching (FRAP) measurements show that the BBCP configuration influences the areal density and in-plane diffusion at the fluid interface. The characteristic relaxation times associated with BBCP adsorption (τA) and reorganization (τR) were determined by fitting time-dependent interfacial tension measurements to a sum of two exponential relaxation functions. Both τA and τR initially increased with NBB up to 92 repeat units, due to the larger hydrodynamic radius in solution and slower in-plane diffusivity, attributed to a shorter cross-sectional diameter of the side-chains near the block junction. This trend reversed at NBB = 190, with shorter τA and τR attributed to increased segregation strength and exposure of the bare water/toluene interface due to tilting and/or wiggling of the backbone chains, respectively. The adsorption energy barrier decreased with higher NBB, due to a reduced BBCP packing density at the fluid interface. In conclusion, this study provides fundamental insights into macromolecular assembly at fluid interfaces, as it pertains to unique bottlebrush block architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Dynamical Janus Interface Design for Reversible and Fast-Charging Zinc–Iodine Battery under Extreme Operating Conditions

Aqueous zinc (Zn) iodine (I 2 ) batteries have emerged as viable alternatives to conventional metal-ion batteries. However, undesirable Zn deposition and irreversible iodine conversion during cycling have impeded their progress. Here, to overcome these concerns, we report a dynamical interface design by cation chemistry that improves the reversibility of Zn deposition and four-electron iodine conversion. Due to this design, we demonstrate an excellent Zn-plating/-stripping behavior in Zn||Cu asymmetric cells over 1000 cycles with an average Coulombic efficiency (CE) of 99.95%. Moreover, the Zn||I 2 full cells achieve a high-rate capability (217.1 mA h g –1 at 40 A g –1 ; C rate of 189.5C) at room temperature and enable stable cycling with a CE of more than 99% at -50 °C at a current density of 0.05 A g –1 . In situ spectroscopic investigations and simulations reveal that introducing tetraethylammonium cations as ion sieves can dynamically modulate the electrode–electrolyte interface environment, forming the unique water-deficient and chloride ion (Cl – )-rich interface. Such Janus interface accounts for the suppression of side reactions, the prevention of ICl decomposition, and the enrichment of reactants, enhancing the reversibility of Zn-stripping/-plating and four-electron iodine chemistry. This fundamental understanding of the intrinsic interplay between the electrode–electrolyte interface and cations offers a rational standpoint for tuning the reversibility of iodine conversion.

25 ENERGY STORAGE↗
DOE OSTI2013

Introduction to Optical Methods for Characterizing Liquid Crystals at Interfaces

This Instructional Review describes methods and underlying principles that can be used to characterize both the orientations assumed spontaneously by liquid crystals (LCs) at interfaces and the strength with which the LCs are held in those orientations (so-called anchoring energies). The application of these methods to several different classes of LC interfaces is described, including solid and aqueous interfaces as well as planar and non-planar interfaces (such as those that define a LC-in-water emulsion droplet). These methods, which enable fundamental studies of the ordering of LCs at polymeric, chemically-functionalized and biomolecular interfaces, are described in this article at a level that can be easily understood by a non-expert reader such as an undergraduate or graduate student. Finally, we focus on optical methods because they are based on instrumentation that is found widely in research and teaching laboratories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Complexions at the iron-magnetite interface

Synthesizing distinct phases and controlling crystalline defects are key concepts in materials design. These approaches are often decoupled, with the former grounded in equilibrium thermodynamics and the latter in nonequilibrium kinetics. By unifying them through defect phase diagrams, we can apply phase equilibrium models to thermodynamically evaluate defects—including dislocations, grain boundaries, and phase boundaries—establishing a theoretical framework linking material imperfections to properties. Using scanning transmission electron microscopy (STEM) with differential phase contrast (DPC) imaging, we achieve the simultaneous imaging of heavy Fe and light O atoms, precisely mapping the atomic structure and chemical composition at the iron-magnetite (Fe/Fe 3 O 4 ) interface. We identify a well-ordered two-layer interface-stabilized phase state (referred to as complexion) at the Fe[001]/Fe 3 O 4 [001] interface. Using density-functional theory (DFT), we explain the observed complexion and map out various interface-stabilized phases as a function of the O chemical potential. The formation of complexions increases interface adhesion by 20% and alters charge transfer between adjacent materials, impacting transport properties. Our findings highlight the potential of tunable defect-stabilized phase states as a degree of freedom in materials design, enabling optimized corrosion protection, catalysis, and redox-driven phase transitions, with applications in materials sustainability, efficient energy conversion, and green steel production.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Tailoring Heterovalent Interface Formation with Light

Integrating different semiconductor materials into an epitaxial device structure offers additional degrees of freedom to select for optimal material properties in each layer. However, interface between materials with different valences (i.e. III-V, II-VI and IV semiconductors) can be difficult to form with high quality. Using ZnSe/GaAs as a model system, we explore the use of UV illumination during heterovalent interface growth by molecular beam epitaxy as a way to modify the interface properties. We find that UV illumination alters the mixture of chemical bonds at the interface, permitting the formation of Ga-Se bonds that help to passivate the underlying GaAs layer. Illumination also helps to reduce defects in the ZnSe epilayer. Furthermore, these results suggest that moderate UV illumination during growth may be used as a way to improve the optical properties of both the GaAs and ZnSe layers on either side of the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Non-uniform solute segregation at semi-coherent metal/oxide interfaces

The properties and performance of metal/oxide nanocomposites are governed by the structure and chemistry of the metal/oxide interfaces. Here we report an integrated theoretical and experimental study examining the role of interfacial structure, particularly misfit dislocations, on solute segregation at a metal/oxide interface. We find that the local oxygen environment, which varies significantly between the misfit dislocations and the coherent terraces, dictates the segregation tendency of solutes to the interface. Depending on the nature of the solute and local oxygen content, segregation to misfit dislocations can change from attraction to repulsion, revealing the complex interplay between chemistry and structure at metal/oxide interfaces. These findings indicate that the solute chemistry at misfit dislocations is controlled by the dislocation density and oxygen content. As a result, fundamental thermodynamic concepts – the Hume-Rothery rules and the Ellingham diagram – qualitatively predict the segregation behavior of solutes to such interfaces, providing design rules for novel interfacial chemistries.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Spin-polarized current injection induced magnetic reconstruction at oxide interface

Electrical manipulation of magnetism presents a promising way towards using the spin degree of freedom in very fast, low-power electronic devices. Though there has been tremendous progress in electrical control of magnetic properties using ferromagnetic (FM) nanostructures, an opportunity of manipulating antiferromagnetic (AFM) states should offer another route for creating a broad range of new enabling technologies. Here we selectively probe the interface magnetization of SrTiO 3 /La 0.5 Ca 0.5 MnO 3 /La 0.7 Sr 0.3 MnO 3 heterojunctions and discover a new spin-polarized current injection induced interface magnetoelectric (ME) effect. The accumulation of majority spins at the interface causes a sudden, reversible transition of the spin alignment of interfacial Mn ions from AFM to FM exchange-coupled, while the injection of minority electron spins alters the interface magnetization from C-type to A-type AFM state. In contrast, the bulk magnetization remains unchanged. We attribute the current-induced interface ME effect to modulations of the strong double-exchange interaction between conducting electron spins and local magnetic moments. As a result, the effect is robust and may serve as a viable route for electronic and spintronic applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

The role of Mg interface layer in MgO magnetic tunnel junctions with CoFe and CoFeB electrodes

The tunneling spin polarization (TSP) is directly measured from reactively sputter deposited crystalline MgO tunnel barriers with various CoFe(B) compositions using superconducting tunneling spectroscopy. We find that the Mg interface layer thickness dependence of TSP values for CoFeB/Mg/MgO junctions is substantially different from those for CoFe/Mg/MgO especially in the pre-annealed samples due to the formation of boron oxide at the CoFeB/MgO interface. Annealing depletes boron at the interface thus requiring a finite Mg interface layer to prevent CoFeOx formation at the CoFeB/MgO interface so that the TSP values can be optimized by controlling Mg thickness.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Positron annihilation studies of the AlO{sub x}/SiO{sub 2}/Si interface in solar cell structures

Film and film/substrate interface characteristics of 30 and 60 nm-thick AlO{sub x} films grown on Si substrates by thermal atomic layer deposition (ALD), and 30 nm-thick AlO{sub x} films by sputtering, have been probed using variable-energy positron annihilation spectroscopy (VEPAS) and Doppler-broadened spectra ratio curves. All samples were found to have an interface which traps positrons, with annealing increasing this trapping response, regardless of growth method. Thermal ALD creates an AlO{sub x}/SiO{sub x}/Si interface with positron trapping and annihilation occurring in the Si side of the SiO{sub x}/Si boundary. An induced positive charge in the Si next to the interface reduces diffusion into the oxides and increases annihilation in the Si. In this region there is a divacancy-type response (20 {+-} 2%) before annealing which is increased to 47 {+-} 2% after annealing. Sputtering seems to not produce samples with this same electrostatic shielding; instead, positron trapping occurs directly in the SiO{sub x} interface in the as-deposited sample, and the positron response to it increases after annealing as an SiO{sub 2} layer is formed. Annealing the film has the effect of lowering the film oxygen response in all film types. Compared to other structural characterization techniques, VEPAS shows larger sensitivity to differences in film preparation method and between as-deposited and annealed samples.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Role of Ti phases in the modulation of border traps at the TiO{sub 2}/n-Si interfaces

Charge accumulation at interfaces is a key issue for the use of high dielectric constant materials in nanoelectronics. In this work, we report the charge accumulation behavior at the TiO{sub 2}/n-Si interfaces formed at various growth temperatures. Growth of TiO{sub 2} in an oxygen deficient environment led to the formation of rutile phase in the as-grown films. The anatase phase was recovered by annealing in air and the ratio of anatase to rutile phase in the TiO{sub 2} films improved considerably. The amount of charge accumulation and the direction of charge injection were studied by obtaining C-V hysteresis curves in the as-grown and the annealed TiO{sub 2} films. It was observed that the amount of accumulated charges decreased as the density of interface border traps dropped considerably due to annealing. X-ray photo-electron spectroscopy revealed the presence of two major phases corresponding to TiO{sub 2} and Ti{sub 2}O{sub 3}, due to the existence of oxygen deficiencies. The annealing in air resulted in appreciable increase in the weight percentage of TiO{sub 2} phase in samples grown at high temperatures. The healing of oxygen vacancies improved with the increase in the weight percentage of TiO{sub 2}. Thus, it was concluded that the accumulated charges were mainly due to oxygen deficiencies and the healing of oxygen defects led to a drop in the interface charges, thus, bringing the interface close to ideal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Thermodynamics of Iodide Adsorption at the Instantaneous Air-Water Interface.

We perform simulations using both polarizable and non-polarizable force fields to study the adsorption of iodide to the air-water interface. A novel aspect of our analysis is that the progress of the adsorption is measured as the distance from the instantaneous interface, which is defined by a coarse-graining scheme proposed recently by Willard and Chandler.\cite{chandler1} Referring structural and thermodynamic quantities to the instantaneous interface unmasks molecular-scale details that are obscured by thermal fluctuations when the same quantities are referred to an average measure of the position of the interface, such as the Gibbs dividing surface. Our results suggest that an ion adsorbed at the interface resides primarily in the topmost layer water.

Ion adsorption to the water/air Interface↗
DOE OSTI2014

Fabricating superconducting interfaces between artificially grown LaAlO{sub 3} and SrTiO{sub 3} thin films

Realization of a fully metallic two-dimensional electron gas (2DEG) at the interface between artificially grown LaAlO{sub 3} and SrTiO{sub 3} thin films has been an exciting challenge. Here we present for the first time the successful realization of a superconducting 2DEG at interfaces between artificially grown LaAlO{sub 3} and SrTiO{sub 3} thin films. Our results highlight the importance of two factors—the growth temperature and the SrTiO{sub 3} termination. We use local friction force microscopy and transport measurements to determine that in normal growth conditions the absence of a robust metallic state at low temperature in the artificially grown LaAlO{sub 3}/SrTiO{sub 3} interface is due to the nanoscale SrO segregation occurring on the SrTiO{sub 3} film surface during the growth and the associated defects in the SrTiO{sub 3} film. By adopting an extremely high SrTiO{sub 3} growth temperature, we demonstrate a way to realize metallic, down to the lowest temperature, and superconducting 2DEG at interfaces between LaAlO{sub 3} layers and artificially grown SrTiO{sub 3} thin films. This study paves the way to the realization of functional LaAlO{sub 3}/SrTiO{sub 3} superlattices and/or artificial LaAlO{sub 3}/SrTiO{sub 3} interfaces on other substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Characterization of very fast states in the vicinity of the conduction band edge at the SiO{sub 2}/SiC interface by low temperature conductance measurements

We have investigated the unique interface states (NI) generated by NO annealing at the SiO{sub 2}/SiC interfaces by low-temperature conductance measurements, which is more suitable for characterization of very fast interface states than high-frequency conductance measurements at room temperature. Although only a part of the NI states can be evaluated by measurements at room temperature, the whole picture of the NI states, especially near the conduction band edge (0.07 eV ≤ E{sub C}−E{sub T}), has been revealed by the low temperature measurements. The NI peak was present at the interface even without NO annealing. The NI density increased with NO annealing temperature. The NI density at the energy levels shallower than 0.2 eV exceeded 10{sup 12} cm{sup −2}eV{sup −1} after NO annealing. The capture cross section of the NI states is uniquely larger than that of conventional interface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atomically flat La-silicate/Si interface using tungsten carbide gate electrode with nano-sized grain

Interface properties of La-silicate gate dielectrics on Si substrates with W or nano-sized grain W{sub 2}C gate electrodes have been investigated. A low interface state density of 2.5 × 10{sup 11} cm{sup −2}/eV has been achieved with W{sub 2}C gate electrodes, which is one third of those with W gate electrode. An interface roughness of 0.33 nm with spatial frequency comparable to the grain size of W gate electrode has been observed. Besides, an atomically flat interface of 0.12 nm has been obtained with W{sub 2}C gate electrode. The origin of flat interface may be attributed to the elimination of inhomogeneous stress by grains in metal electrode.

36 MATERIALS SCIENCE↗
DOE OSTI2014

The effect of interface oxygen content on magnetoelectric effect of epitaxial La{sub 0.7}Sr{sub 0.3}MnO{sub 3}/BaTiO{sub 3} bilayer

The epitaxial La{sub 0.7}Sr{sub 0.3}MnO{sub 3}/BaTiO{sub 3} (LSMO/BTO) bilayer films are grown on (001) oriented LaAlO{sub 3} substrate by pulsed laser deposition technique. The oxygen-rich interface is obtained through in-situ annealing process in oxygen, and the oxygen-deficient interface is obtained without the annealing process. The results show that the ferromagnetic properties of the LSMO film and the magnetoelectric effect (ME) of the bilayer films strongly correlate to the oxygen content at the interface of LSMO/BTO. The saturated magnetization and the ME voltage coefficient of the oxygen-rich bilayer film are higher than that of oxygen-deficient one. It suggests a more effective ME coupling at the LSMO/BTO interface, which are generated through not only the interface strain but also the spin polarized carriers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗