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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1981

Treatment of CELSS and PCELSS waste to produce nutrients for plant growth

The research program entitled 'Development of a Prototype Experiment for Treating CELSS (Controlled Ecological Life Support Systems) and PCELSS (Partially Controlled Ecological Life Support Systems) Wastes to Produce Nutrients for Plant Growth' consists of two phases: (1) the development of the neccessary facilities, chemical methodologies and models for meaningful experimentation, and (2) the application of what methods and devices are developed to the interfacing of waste oxidation with plant growth. Homogeneous samples of freeze-dried human feces and urine have been prepared to ensure comparability of test results between CELSS waste treatment research groups. A model of PCELSS food processing wastes has been developed, and an automated gas chromatographic system to analyze oxidizer effluents was designed and brought to operational status. Attention is given the component configuration of the wet oxidation system used by the studies.

Modell, M.↗
NASA NTRS1986

Behavior of inversion layers in 3C silicon carbide

A study on the field-induced surface-charge region in 3C silicon carbide (SiC) using 1 MHz capacitance-voltage (C-V) measurements at room temperature is here reported. A double column mercury probe was used on oxidized SiC substrates to form metal-oxide-semiconductor (MOS) structures. These structures were characterized in terms of the substrate doping profile, effective fixed oxide charge, and interface trap density. A distinctive feature of the MOS C-V curves from accumulation to inversion is that after going into deep depletion the capacitance rises to its equilibrium inversion level during the voltage sweep. Capacitance transient measurements indicate that the minority-carrier generation occurs at the SiO2/SiC interface.

Avila, R. E.↗
NASA NTRS1988

Scanning tunneling microscopy characterization of the geometric and electronic structure of hydrogen-terminated silicon surfaces

Scanning tunneling microscopy (STM) methods are used to characterize hydrogen-terminated Si surfaces prepared by a novel method. The surface preparation method is used to expose the Si-SiO2 interface. STM images directly reveal the topographic structure of the Si-SiO2 interface. The dependence of interface topography on oxide preparation conditions observed by STM is compared to the results of conventional surface characterization methods. Also, the electronic structure of the hydrogen-terminated surface is studied by STM spectroscopy. The near-ideal electronic structure of this surface enables direct tunnel spectroscopy measurements of Schottky barrier phenomena. In addition, this method enables probing of semiconductor subsurface properties by STM.

Kaiser, W. J.↗
NASA NTRS2004

Mission Cycle Life Prediction for C/SiC Composites

The residual strength and life of C/SiC is dominated by carbon interface and fiber oxidation if thermal and mechanical stresses combine with thermal expansion mismatch in a manner such that seal coat and matrix cracks are open to allow oxygen ingress. Under these circumstances life can be predicted by simple oxidation based models based on reaction controlled kinetics at low temperature and gas phase diffusion controlled kinetics at high temperature. Key life governing variables in these models include temperature, applied stress, initial strength, oxygen partial pressure and total pressure. In this paper these models are described and extended to mission cycle life prediction.

Levine, Stanley R.↗
DOE OSTI2015

Oxygen and germanium migration at low temperature influenced by the thermodynamic nature of the materials used in germanium metal-insulator-semiconductor structures

The influence of the reductive character of the metals used for the gate electrode on O migration in gate stacks and following reductive or oxidative reactions at an interface between a high permittivity (high-k) insulating layer and Ge or Si was investigated. The magnitude of the increase or decrease of Ge or Si oxides in the gate stacks caused by the metal layer deposition can be systematically correlated with the oxygen chemical potential (μ{sub O}) of gate metals for both Ge and Si systems. However, the influence of the gate metals on oxidative/reductive reactions of a semiconductor element is more significant for the Ge gate stacks than the Si system. Detailed investigations of Ge oxide as a function of depth were used to determine that the strong μ{sub O} dependence of the increase or decrease in the Ge oxide is because of the high diffusivity of Ge into the high-k oxide. In particular, migration of Ge into the high-k oxide occurs concurrently with O migration towards the reductive metal layer, and the strong reductive character of the metal significantly influences the decrease in the amount of Ge oxide. These results indicate the importance of the selection of gate metals based on μ{sub O} for controlling high-k/Ge interfacial structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Surface Chemistry of Liquid Bismuth under Oxygen and Water Vapor Studied by Ambient Pressure X-ray Photoelectron Spectroscopy

Bismuth (Bi) has a fairly low melting point of 544 K making it practical as a liquid metal medium in a number of applications. Under ambient atmospheric conditions the surface of solid Bi oxidizes. While the solid Bi interface has been fairly well characterized with surface science studies upon exposure to oxygen, to date little is known about the molecular level reactivity of the liquid interface. Here, using ambient pressure X-ray photoelectron spectroscopy the liquid-gas interfacial chemistry of Bi was examined upon exposure to oxygen gas and water vapor at 550 K up to a maximum pressure of 0.5 Torr. Water vapor remained unreactive towards the liquid interface over the entire pressure range. Oxygen remined unreactive up to 10 –4 Torr, whereas above this pressure oxidation was observed forming Bi 2 O 3 . The oxidation exposure onset was > 5 x 10 5 Langmuirs, significantly higher than what is required for solid Bi interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Bipolar resistive switching properties of Ti-CuO/(hexafluoro-hexa-peri-hexabenzocoronene)-Cu hybrid interface device: Influence of electronic nature of organic layer

This study reports the change in the structural and junction properties of Ti-CuO-Cu structure on incorporation of a 2-dimensional (2D) organic layer comprising of n-type hexafluoro-hexa-peri-hexabenzocoronene (6F-HBC). A bipolar resistive switching is observed in the device having interface between sputter deposited copper oxide (CuO) and vacuum sublimated 6F-HBC hybrid interface. The CuO/6F-HBC hybrid interface exhibits rectifying I-V characteristics in complete contrast to the ohmic and rectifying characteristics of junctions based on individual 6F-HBC and CuO layers. Large change in resistive switching property from unipolar resistive switching in CuO/HBC to bipolar resistive switching in CuO/6F-HBC interface was observed. At the CuO/6F-HBC interface, C1s peak corresponding to fluorinated carbon is shifted by 0.68 eV towards higher binding energy (BE) side and O1s peak due to non-lattice oxygen is shifted by 0.6 eV towards lower BE, confirming the interaction of O{sup 2-} ion in CuO with fluorinated carbon atoms in 6F-HBC at the hybrid interface. Correlation between conductive atomic force microscopy images and atomic force microscopy topography images, I-V characteristics in conducting, non-conducting, and pristine regions along with x-ray photoelectron spectroscopy results establishes the important role of hybrid interface to determining the resistive switching properties. This study demonstrates that the resistive switching and interface properties of a hybrid device based on inorganic and organic 2D materials can be modified by changing the electronic properties of organic layer by attaching suitable functional groups.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Imaging microscopic electronic contrasts at the interface of single-layer WS 2 with oxide and boron nitride substrates

The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with the substrate and electrode materials. In this work, we use photoemission electron microscopy to investigate the real- and momentum-space electronic structures of electrically contacted single-layer WS 2 stacked on hBN, SiO 2 , and TiO 2 substrates. Furthermore, using work function and X-ray absorption imaging, we single-out clean microscopic regions of each interface type and collect the valence band dispersion. We infer the alignments of the electronic bandgaps and electron affinities from the measured valence band offsets of WS2 and the three substrate materials using a simple electron affinity rule and discuss the implications for vertical band structure engineering using mixed three- and two-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Self-welding of Inconel 617 under high-pressure-high-temperature conditions for nuclear reactors

In response to continuously declining availability of fossil fuels, nuclear power has become an important alternative source of power generation. Growing application of nuclear power has relieved the shortage of electricity. However, it is also accompanied with new drawbacks, such as radioactive waste, and potential catastrophic consequences in case of major accidents. For nuclear power plants, severe accidents mostly originate from the reactor, making the reliability of the reactor of paramount importance to the overall safety of a nuclear power plant. Massive heat generation through nuclear fission/fusion and heat exchange render the whole reactor operating at extremely high temperatures (i.e., 900–1000 °C), which, in conjunction with large load from subsystems/ components made of special heavy alloys, renders the reactor under the risk of self-welding, a phenomenon that could lead to strong bonding between components and paralyze the operability of the nuclear reactor. This paper investigates the self-welding behavior of Inconel 617, a primary candidate nickel alloy for key components of the next generation gas cooled nuclear plant, inside a controlled atmospheric furnace with preset static load, simulating the high-pressure high-temperature conditions inside nuclear reactors. Therefore, test results show that Inconel 617 experiences self-welding through common oxide zone at the interface, and it has remarkable bonding strength, requiring 4114 N (57.15 MPa) and 4338 N (60.25 MPa) to break apart a mated sample pair, under an apparent contact pressure of 0.341 MPa after 50-h aging, in helium and air atmospheres, respectively. The higher oxygen presence in air results in slightly stronger oxide bond at the interface, compared to helium, and the bond strength increases with dwell time.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Redox-stable symmetrical solid oxide fuel cells with exceptionally high performance enabled by electrode/electrolyte diffuse interface

Here, in this study, we report a high performance and redox-stable symmetrical solid oxide fuel cell (SOFC) based on (Ba 0.5 Sr 0.5 ) (Mo 0.1 Fe 0.9 )O 3-δ (BSMF) electrode and La 0.8 Sr 0.2 Ga 0.8 Mg 0.2 O 3-δ (LSGM) electrolyte. BSMF is able to operate both as anode and cathode. Excellent electrocatalytic activity has been achieved on BSMF towards hydrogen oxidation and oxygen reduction. Due to its closely matched lattice parameter to LSGM electrolyte, a unique diffuse interface is formed between BSMF and LSGM. Compared to a clean interface, e.g. BSMF/gadolinium doped ceria interface, this diffuse interface promotes the performance of BSMF electrode 1–1.8 times in 600–800 °C. Polarization resistance of the BSMF/LSGM specimen is as low as 0.047 and 0.007 Ωcm 2 in humidified H 2 and in air at 800 °C, respectively. On the BSMF/LSGM/BSMF symmetrical cell, a maximum power density of 2.28 W/cm 2 is achieved at 800 °C, the highest among with redox-stable ceramic electrodes to the best of our knowledge. Redox stability of this cell is confirmed. The role of anode and cathode is reversed back and forth in different operation modes. No apparent degradation is observed through 4 cycles within a 110 h operation period. These findings demonstrate that (Ba 0.5 Sr 0.5 ) (M o0.1 Fe 0.9 )O 3-δ coupled with LSGM electrolyte is an excellent choice to build a high performance, redox-stable SOFC.

25 ENERGY STORAGE↗
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 OSTI2021

In 2 O 3 -Ga 2 O 3 Alloys as Potential Buffer Layers in CdTe Thin-Film Solar Cells

The efficiency of state-of-the-art Cd Te solar cells remains limited by the relatively low open-circuit voltage (V OC ). Improving the front interface is key towards realizing a higher V OC after achieving the necessary bulk carrier density and lifetime. Recent efforts in identifying buffer layers beyond Cd S have focused on Mg x Zn 1-x O, which offers tunability of the band offsets, but often suffers from high interfacial defect densities. Ga 2 O 3 -based buffer layers demonstrate tremendous improvements in interfacial defect passivation in crystalline silicon and dye-sensitized solar cells, leading to record high V OC , yet remain largely unexplored in Cd Te-based devices. Here, we perform hybrid density-functional-theory calculations to investigate pure Ga 2 O 3 and InGaO 3 alloys as a window layer in Cd Te photovoltaics. We report calculated band offsets for several pairs of solid-solid interfaces comprising transparent conducting oxide (TCO) and Cd Te heterojunctions. The results support a large conduction band offset spike of 0.67 eV for the Cd Te/Ga 2 O 3 (100) interface, while the offset is reduced to 0.18 eV for the InGaO 3 alloy and matches closely with the preferred optimum value of 0.2 eV. Device-level modeling tests of Cd Te solar cells integrating our results indicate that the highest efficiency is achieved with InGaO 3 acting both as a buffer layer and TCO. Finally, our results suggest that alloys of In 2 O 3 and Ga 2 O 3 may be attractive alternatives to Mg x Zn 1-x O for tailoring optimal conduction-band offsets of the buffer and TCO layers in high-efficiency Cd Te thin-film solar cells.

14 SOLAR ENERGY↗
DOE OSTI2012

Toward photochemistry of integrated heterogeneous systems

This paper begins with describing the excitation mechanisms in surface photochemistry and nuclear dynamics of adsorbate induced by electronic excitation. An illustrative example is Cs adsorbate on a Cu(111) surface. This adsorption system shows drastic changes in the electronic structure with coverage; this allows us to examine different types of electronic excitations that stimulate nuclear motions of Cs. Remarks are made on challenges in photoinduced processes at well-defined surfaces: direct observations of adsorbate-substrate vibrational modes and photoinduced reactions between adsorbates. Then, the paper addresses some issues in more complex systems: metal-liquid interfaces and powdered photocatalysts of metal oxides. Photochemistry and photoinduced nuclear dynamics at metal-liquid interfaces have not been well explored. Studies on this subject may make it possible to bridge the gap between surface photochemistry and electrochemistry. Photocatalysis with powdered catalysts has been extensively studied and is still an active area, but our understanding of the mechanism of photocatalysis is far from satisfactory. Although complicated, the highly integrated systems provide an opportunity to extend our knowledge of surface photochemistry.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tuning Exciton Emission via Ferroelectric Polarization at a Heterogeneous Interface between a Monolayer Transition Metal Dichalcogenide and a Perovskite Oxide Membrane

Here we demonstrate the integration of a thin BaTiO 3 (BTO) membrane with monolayer MoSe 2 in a dual gate device that enables in-situ manipulation of the BTO ferroelectric polarization with a voltage pulse. While two-dimensional (2D) transition metal dichalcogenides (TMDs) offer remarkable adaptability, their hybrid integration with other families of functional materials beyond the realm of 2D materials has been challenging. Released functional oxide membranes offer a solution for 2D/3D integration via stacking. 2D TMD excitons can serve as a local probe of the ferroelectric polarization in BTO at a heterogeneous interface. Using photoluminescence (PL) of MoSe 2 excitons to optically readout the doping level, we find that the relative population of charge carriers in MoSe 2 depends sensitively on the ferroelectric polarization. This finding points to a promising avenue for future-generations versatile sensing devices with high sensitivity, fast read-out, and diverse applicability for advanced signal processing.

42 ENGINEERING↗
DOE OSTI2016

Strontium ruthenate–anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO{sub 3} and the wide band gap semiconductor TiO{sub 2}, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO{sub 3}, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO{sub 3}, the interface is found to be rectifying with a Schottky barrier of ≈1.3–1.6 eV, in good agreement with experiment. In the minority spin, SrRuO{sub 3} exhibits a Schottky barrier alignment with TiO{sub 2} and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO{sub 3} recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface

The interaction of Fe(II) with ferric oxide/oxyhydroxide phases is central to the biogeochemical redox chemistry of iron. Molecular simulation techniques were employed to determine the mechanisms and quantify the rates of Fe(II) oxidative adsorption at the hematite (001)-water interface. Molecular dynamics potential of mean force calculations of Fe(II) adsorbing on the hematite surface revealed the presence of three free energy minima corresponding to Fe(II) adsorbed in an outersphere complex, a monodentate innersphere complex, and a tridentate innersphere complex. The free energy barrier for adsorption from the outersphere position to the monodentate innersphere site was calculated to be similar to the activation enthalpy for water exchange around aqueous Fe(II). Adsorption at both innersphere sites was predicted to be unfavorable unless accompanied by release of protons. Molecular dynamics umbrella sampling simulations and ab initio cluster calculations were performed to determine the rates of electron transfer from Fe(II) adsorbed as an innersphere and outersphere complex. The electron transfer rates were calculated to range from 10^-4 to 10^2 s-1, depending on the adsorption site and the potential parameter set, and were generally slower than those obtained in the bulk hematite lattice. The most reliable estimate of the rate of electron transfer from Fe(II) adsorbed as an outersphere complex to lattice Fe(III) was commensurate with the rate of adsorption as an innersphere complex suggesting that adsorption does not necessarily need to precede oxidation.

Environmental Molecular Sciences Laboratory↗
NASA NTRS1989

Making Durable Specimens For Electron Microscopy

Consistent metal-oxide cross sections prepared quickly. New process makes TEM/STEM cross sections of metal/oxide interfaces. After specimen bars oxidized, placed in specially designed mold. Following encapsulation in zinc alloy, 3-mm-diameter specimen bar sliced into disks suitable for further preparation steps. Technique used to prepare 3-mm-diameter specimens of cross sections of oxides of alloys intended for use at temperatures greater than approximately 600 degree C.

Doychak, Joseph↗
NASA NTRS1982

Adsorption of humic acids and trace metals in natural waters

Studies concerning the interactions between suspended hydrous iron oxide and dissolved humic acids and trace metals are reported. As a major component of dissolved organic matters and its readiness for adsorption at the solid/water interface, humic acids may play a very important role in the organometallic geochemistry of suspended sediments and in determining the fate and distribution of trace metals, pesticides and anions in natural water systems. Most of the solid phases in natural waters contain oxides and hydroxides. The most simple promising theory to describe the interactions of hydrous iron oxide interface is the surface complex formation model. In this model, the adsorptions of humic acids on hydrous iron oxide may be interpreted as complex formation of the organic bases (humic acid oxyanions) with surface Fe ions. Measurements on adsorptions were made in both fresh water and seawater. Attempts have been made to fit our data to Langmuir adsorption isotherm. Adsorption equilibrium constants were determined.

Leung, W. H.↗