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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
NASA NTRS1998

X-Ray Photoelectron Spectroscopy Study of the Heating Effects on Pd/6H-SiC Schottky Structure

X-ray photoelectron spectroscopy is used to study the effects of heat treatment on the Pd/6H-SiC Schottky diode structure. After heating the structure at 425 C for 140 h, a very thin surface layer of PdO mixed with SiO(x) formed on the palladium surface of the Schottky structure. Heat treatment promoted interfacial diffusion and reaction which significantly broadened the interfacial region. In the interfacial region, the palladium concentration decreases with depth, and the interfacial products are Pd(x)Si (x = 1,2,3,4). In the high Pd concentration regions, Pd4Si is the major silicide component while gr and Pd2Si are major components in the low Pd concentration region. At the center of the interface, where the total palladium concentration equals that of silicon, the concentrations of palladium associated with various palladium silicides (Pd(x)Si, x= 1,2,3,4) are approximately equal. The surface passivation layer composed of PdO and SiO, may significantly affect the electronic and catalytic properties of the surface of the Schottky diode which plays a major role in gas detection. The electronic properties of the Schottky structure may be dominated by a (Pd+Pd(x)Si)/SiC interface. In order to stabilize the properties of the Schottky structure the surface and interface diffusion and reactions must be controlled.

Chen, Liang-Yu↗
DOE OSTI2025

Mechanistic Insights into the Surface Instabilities of TiNb 2 O 7, a High‐Power Li‐Ion Anode

TiNb 2 O 7 (TNO) is a promising Li-ion battery anode for high-power applications, such as implantable medical devices and heavy-duty equipment. Hailed as being safe due to its elevated operating potential near 1.6 V, TNO has long been assumed to be highly stable in the carbonate-based electrolytes used in Li-ion batteries. Herein, all mechanisms occurring at the surface of both TNO and Nd-doped TNO are identified, and both materials in fact show significant gassing. CO 2 is even released at open circuit conditions, demonstrating the poor chemical stability of the material in the electrolyte even prior to battery operation. Such extreme instability is a critical safety concern. In addition, it was found that Ti dissolves from the surface of TNO particles at low voltage (below 1.4 V vs Li), and in fact deposits on the counter electrode. Ti further inside TNO particles then diffuses to the Ti-poor surface during discharge. Partial carbon-coating as a mitigating measure has also been tested and found to exacerbate these processes. The findings identify novel reactions occurring within TNO, and clearly highlight the need to stabilize the surfaces of TNO in order to prevent such aggressive deterioration at the surface of the particles.

25 ENERGY STORAGE↗
DOE OSTI2018

Aluminum Ion Beam Treatment of Zirconium Ceramics

The paper presents the radiation and thermal treatment of zirconium ceramics with high-energy Al ion beams generated at an accelerating voltage of 1.5 kV, which modifies the structure and electrophysical properties of zirconium ceramics. Compact powder and ceramic samples are used for the radiation and thermal treatment performed at 1123–1173 K. The surface treatment of compact powders leads to the increase in the grain size, whereas the surface of ceramic samples turns black and electrically conductive in depth. This is because the change in the oxygen stoichiometry of zirconium ceramics. Air annealing of treated ceramics returns the sample to the initial state. The phase composition, microhardness and density of ceramic samples display no changes after the radiation and thermal treatment. Under the experimental conditions, the diffusion of aluminum ions in the surface layer is not observed. It is found that the ion beam treatment leads to the decrease in aluminum-containing impurity in the surface layers of zirconium ceramics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thermally activated adsorption in metal–organic frameworks with a temperature–tunable diffusion barrier layer

Modification of the external surfaces of metal organic frameworks offers a new level of control over their adsorption behavior. Here, we have previously shown that capping of MOFs with ethylenediamine (EDA) can effectively retain small gaseous molecules at room temperature. Here, we report a temperature–induced variation in the capping–layer gate opening mechanism through a combination of in situ IR experiments and ab initio simulations of the capping layer. We find an atypical acceleration and increase in the loading of weakly adsorbed molecules upon raising the temperature above room temperature. Our findings show the discovery of a novel temperature–dependent kinetics that goes beyond standard kinetics and suggest a new avenue for tailoring selective adsorption by thermally tuning the surface barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2010

Monte Carlo Modeling of Sodium in Mercury's Exosphere During the First Two MESSENGER Flybys

We present a Monte Carlo model of the distribution of neutral sodium in Mercury's exosphere and tail using data from the Mercury Atmospheric and Surface Composition Spectrometer (MASCS) on the MErcury Surface, Space ENvironment, GEochemistry, and Ranging (MESSENGER) spacecraft during the first two flybys of the planet in January and September 2008. We show that the dominant source mechanism for ejecting sodium from the surface is photon-stimulated desorption (PSD) and that the desorption rate is limited by the diffusion rate of sodium from the interior of grains in the regolith to the topmost few monolayers where PSD is effective. In the absence of ion precipitation, we find that the sodium source rate is limited to approximately 10(exp 6) - 10(exp 7) per square centimeter per second, depending on the sticking efficiency of exospheric sodium that returns to the surface. The diffusion rate must be at least a factor of 5 higher in regions of ion precipitation to explain the MASCS observations during the second MESSENGER f1yby. We estimate that impact vaporization of micrometeoroids may provide up to 15% of the total sodium source rate in the regions observed. Although sputtering by precipitating ions was found not to be a significant source of sodium during the MESSENGER flybys, ion precipitation is responsible for increasing the source rate at high latitudes through ion-enhanced diffusion.

Burger, Matthew H.↗
DOE OSTI2019

Interaction of Long-lived Reactive Species from Cold Atmospheric Pressure Plasma with Polymers: Chemical Modification by Ozone and Reactive Oxygen-Nitrogen Species

Atmospheric pressure plasma (APP) sources are able to generate a variety of reactive species that have different effects on materials, such as functionalization, etching and deposition. In this article, we study the effect of long-lived reactive neutral species on polymers using a model plasma-surface interaction (PSI) system that consists of ultra-thin (~10 nm) polystyrene (PS) films and a surface micro-discharge (SMD) reactor operated with various N 2 /O 2 working gas mixtures. We characterized and quantified the reactive species generated by SMD using IR and UV absorption, and we found that O 3 , N 2 O 5 , N 2 O and HNO 3 are the dominant long-lived reactants near the target surface. When exposing PS films to these reactive species, we observed material responses including film thickness expansion, surface and bulk oxidation, and surface organic nitrate formation. The quantity of these changes varied with the N 2 /O 2 working gas composition. By correlating material response with gas phase species, we find that the chemical modification of PS strongly depends on the density of O 3 in the gas phase, which is indicative of an essential role of O 3 in the remote APP treatment of polymers. Our results show that O 3 causes polymer surface oxidation, participates in the diffusion-reaction process in the polymer bulk, and results in aromatic ring cleavage and the formation of carbonyl groups. In contrast, we did not find a correlation between surface organic nitrate and individual long-lived reactive species mentioned above. This indicates that surface organic nitrate formation on polymer surfaces might result from the interaction of multiple reactive species, including O 3 and nitrogen containing species. A model for the interphase mass transfer of reactive species from gas to solid was also described.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Magnetic flux transport and the sun's dipole moment - New twists to the Babcock-Leighton model

The mechanisms that give rise to the sun's large-scale poloidal magnetic field are explored in the framework of the Babcock-Leighton (BL) model. It is shown that there are in general two quite distinct contributions to the generation of the 'alpha effect': the first is associated with the axial tilts of the bipolar magnetic regions as they erupt at the surface, while the second arises through the interaction between diffusion and flow as the magnetic flux is dispersed over the surface. The general relationship between flux transport and the BL dynamo is discussed.

Wang, Y.-M.↗
NASA NTRS2004

Kinetic Roughening Transition and Energetics of Tetragonal Lysozyme Crystal Growth

Interpretation of lysozyme crystal growth rates using well-established physical theories enabled the discovery of a phenomenon possibly indicative of kinetic roughening. For example, lysozyme crystals grown above a critical supersaturation sigma, (where supersaturation sigma = ln c/c(sub eq), c = the protein concentration and c(sub eq) = the solubility concentration) exhibit microscopically rough surfaces due to the continuous addition of growth units anywhere on the surface of a crystal. The rate of crystal growth, V(sub c), for the continuous growth process is determined by the continuous flux of macromolecules onto a unit area of the crystal surface, a, from a distance, xi, per unit time due to diffusion, and a probability of attachment onto the crystal surface, expressed. Based upon models applied, the energetics of lysozyme crystal growth was determined. The magnitudes of the energy barriers of crystal growth for both the (110) and (101) faces of tetragonal lysozyme crystals are compared. Finally, evidence supportive of the kinetic roughening hypothesis is presented.

Gorti, Sridhar↗
NASA NTRS2003

Kinetic Monte Carlo Simulations of Rod Eutectics and the Surface Roughening Transition in Binary Alloys

In this paper we report on two related topics: Kinetic Monte Carlo simulations of the steady state growth of rod eutectics from the melt, and a study of the surface roughness of binary alloys. We have implemented a three dimensional kinetic Monte Carlo (kMC) simulation with diffusion by pair exchange only in the liquid phase. Entropies of fusion are first chosen to fit the surface roughness of the pure materials, and the bond energies are derived from the equilibrium phase diagram, by treating the solid and liquid as regular and ideal solutions respectively. A simple cubic lattice oriented in the {100} direction is used. Growth of the rods is initiated from columns of pure B material embedded in an A matrix, arranged in a close packed array with semi-periodic boundary conditions. The simulation cells typically have dimensions of 50 by 87 by 200 unit cells. Steady state growth is compliant with the Jackson-Hunt model. In the kMC simulations, using the spin-one Ising model, growth of each phase is faceted or nonfaceted phases depending on the entropy of fusion. There have been many studies of the surface roughening transition in single component systems, but none for binary alloy systems. The location of the surface roughening transition for the phases of a eutectic alloy determines whether the eutectic morphology will be regular or irregular. We have conducted a study of surface roughness on the spin-one Ising Model with diffusion using kMC. The surface roughness was found to scale with the melting temperature of the alloy as given by the liquidus line on the equilibrium phase diagram. The density of missing lateral bonds at the surface was used as a measure of surface roughness.

Bentz, Daniel N.↗
NASA NTRS1972

Diffusion of chromium and aluminum in Ni-20Cr and TDNiCr /Ni-20Cr-2ThO2/.

Diffusion coefficients have been measured for Cr51 in fine- and coarse-grained TDNiCr (Ni-20Cr-2ThO2) and in fine-grained Ni-20Cr in the temperature range from 1038 to 1200 C. Selective diffusivities have also been determined for specimens of these alloys which were aluminized to give an initial surface concentration of 5.8 wt % Al. Finally, diffusion coefficients for interdiffusion of aluminum in TDNiCr and Ni-20Cr have been obtained from electron probe microanalysis of the aluminized specimens. For a given grain size and temperature there is no difference in diffusivities for chromium diffusion in TDNiCr or Ni-20Cr. Diffusion coefficients increase with decreasing grain size for both alloys. Comparison of aluminum diffusion data obtained from electron microprobe profiles with radiotracer chromium diffusivities suggests that aluminum diffuses approximately three times faster than chromium in TDNiCr and Ni-20Cr.

Seltzer, M. S.↗
DOE OSTI2020

OLED with minimal plasmonic losses

A top-emitting organic light emitting device (OLED) that comprises: a substrate having an inward side and an outward side; an OLED body that includes a transparent bottom electrode proximate to the inward side of the substrate, an organic emitting layer, and a transparent top electrode in that order; a non-metallic, diffuse reflective layer with a roughened top surface proximate to and facing the bottom transparent electrode; and a high refractive index waveguide layer. The diffuse reflective layer is positioned between the inward side of the substrate and the OLED body, and the waveguide layer is positioned between the diffuse layer and the bottom transparent electrode.

42 ENGINEERING↗
DOE OSTI2020

Hydrogen desorption from the surface and subsurface of cobalt

The influence of coverage on the diffusion of hydrogen into the subsurface of cobalt was studied using density functional theory (DFT) and temperature programmed desorption (TPD). DFT calculations show that as the hydrogen coverage on Co(0001) increases, the barrier for hydrogen diffusion into the bulk decreases by 20%. Additionally, subsurface hydrogen on a hydrogen covered surface was found to be more stable when compared to a clean cobalt surface. To test these theoretical findings experimentally, excited hydrogen was used in an ultra-high vacuum environment to access higher hydrogen coverages. Here, our TPD studies showed that at high hydrogen coverages, a sharp low temperature feature appeared, indicating the stabilization of subsurface hydrogen. Further DFT calculations indicate that this sharp low temperature feature results from associative hydrogen desorption from a hydrogen saturated surface with a population of subsurface hydrogen. Microkinetic modelling was used to model the TPD spectra for hydrogen desporption from cobalt with and without subsurface hydrogen, showing reasonable agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2015

Update on Advection-Diffusion Purge Flow Model

Gaseous purge is commonly used in sensitive spacecraft optical or electronic instruments to prevent infiltration of contaminants and/or water vapor. Typically, purge is sized using simplistic zero-dimensional models that do not take into account instrument geometry, surface effects, and the dependence of diffusive flux on the concentration gradient. For this reason, an axisymmetric computational fluid dynamics (CFD) simulation was recently developed to model contaminant infiltration and removal by purge. The solver uses a combined Navier-Stokes and Advection-Diffusion approach. In this talk, we report on updates in the model, namely inclusion of a particulate transport model.

purging↗
DOE OSTI2018

Passive Antifrosting Surfaces Using Microscopic Ice Patterns

Despite exceptional recent advances in tailoring the wettability of surfaces, to date, no engineered surface can passively suppress the in-plane growth of frost that invariably occurs in humid, subfreezing environments. Here, we show that up to 90% of a surface can exhibit passive antifrosting by using chemical or physical wettability patterns to template “ice stripes” across the surface. As ice exhibits a depressed vapor pressure relative to liquid water, these sacrificial ice stripes siphon the supersaturated water vapor to keep the intermediate surface areas dry from dew and frost. Further, we show that when these sacrificial ice stripes are elevated atop microfins, they diffusively coarsen in a suspended state above the surface. As a result, the suspended state of the coarsening ice results in a diffusive growth rate an order of magnitude slower than frost coarsening directly on a solid substrate and should also minimize its adhesive strength to the surface.

36 MATERIALS SCIENCE↗
DOE OSTI2018

How Water Accelerates Bivalent Ion Diffusion at the Electrolyte/Electrode Interface

The effect of H 2 O in electrolytes and in electrode lattices on the thermodynamics and kinetics of reversible multivalent-ion intercalation chemistry based on a model platform of layered VOPO 4 has been investigated. The presence of H 2 O at the electrolyte/electrode interface plays a key role in assisting Zn 2+ diffusion from electrolyte to the surface, while H 2 O in the lattice structure alters the working potential. More importantly, a dynamic equilibrium between bulk electrode and electrolyte is eventually reached for H 2 O transport during the charge/discharge cycles, with the water activity serving as the key parameter determining the direction of water movement and the cycling stability.

25 ENERGY STORAGE↗
DOE OSTI2018

The role of oxygen doping on elemental intermixing at the PVD-CdS/Cu (InGa)Se 2 heterojunction

Elemental intermixing at the CdS/CuIn 1-x Ga x Se 2 (CIGS) heterojunction in thin-film photovoltaic devices plays a crucial role in carrier separation and thus device efficiency. Here, using scanning transmission electron microcopy in combination with energy dispersive X-ray mapping, we find that by controlling the oxygen in the sputtering gas during physical vapor deposition (PVD) of the CdS, we can tailor the degree of elemental intermixing. More oxygen suppresses Cu migration from the CIGS into the CdS, while facilitating Zn doping in the CdS from the ZnO transparent contact. Very high oxygen levels induce nanocrystallinity in the CdS, while moderate or no oxygen content can promote complete CdS epitaxy on the CIGS grains. Regions of cubic Cu 2 S phase were observed in the Cu-rich CdCuS when no oxygen is included in the CdS deposition process. In the process-of-record sample (moderate O 2 ) that exhibits the highest solar conversion efficiency, we observe a ~26-nm-thick Cu-deficient CIGS surface counter-doped with the highest Cd concentration among all of the samples. Cd movement into the CIGS was found to be less than 10 nm deep for samples with either high or zero O 2 . Lastly, the results are consistent with the expectation that Cd doping of the CIGS surface and lack of Zn diffusion into the buffer both enhance device performance.

14 SOLAR ENERGY↗
DOE OSTI2018

Repairing large cracks and reversing fatigue damage in structural metals

Self-healing materials represent a paradigm shift from traditional materials development, enabling intrinsic repair of functionality (such as strength) after a catastrophic failure as opposed to part replacement. Several healing mechanisms have been demonstrated in polymeric and ceramic materials, but few in metallic systems. This study demonstrates a novel liquid-assisted self-healing metal-matrix composite (MMC) designed to be capable of over 90% strength recovery after a healing cycle. The aluminum (Al)-based matrix is reinforced with continuous nickel-titanium (NiTi) shape-memory alloy (SMA) reinforcements. Using a tailored heat treatment for healing, a paired effect of crack closure from the SMA reinforcement and partial liquefaction of the matrix occurs. These effects result in a compressive force across the crack surface, and, coupled with increased diffusion rates from the liquefied matrix, produces consolidation and healing in the composite structure. This work provides experimental and computational evidence for the healing mechanism under both tensile and fatigue conditions.

36 MATERIALS SCIENCE↗