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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Carbon Nanospheres Loaded with Ir Single Atoms: Enhancing the Activity toward Formic Acid Oxidation by Increasing the Porosity

Theoretically, single-atom catalysts (SACs) offer 100 % atom utilization, making them strong candidates to replace expensive nanoparticles for catalysis. However, the structural supports used to anchor the SACs dramatically reduce the utilization efficiency of atoms ( i. e ., the percent of atoms actually accessible by reactants) by either encapsulating the SACs completely or creating severe diffusion limitation. Either of which leads to an overall low atom utilization and thus poor electrocatalytic activity similar to that of nanoparticles. In addressing this issue, we systematically investigated how the porous structure of carbon nanospheres affects the activity of Ir-SACs toward formic acid oxidation (FAO). Specifically, we utilized a kinetically-controlled growth strategy to produce uniform carbon nanospheres featuring yolk-shell, mesoporous, and hollow structures with Ir-SACs loaded throughout the structure. At a high specific surface area of 441 m 2 g -1 and exposed metal content of 1.82 wt %, the Ir-SACs based on mesoporous carbon nanospheres showed a remarkable FAO peak current density of 30.6 mA cm -2 , which was 283 and 46 times greater when benchmarked against the catalysts based on solid carbon nanospheres and 20 wt % Ir/C, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Chemical transformations and transport phenomena at interfaces

Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods

Hao, Hongxia↗
DOE OSTI2024

Phase-field modeling of thermally-grown oxide and damage evolution in environmental barrier coatings

Silicon carbide-based ceramic matrix composites protected by environmental barrier coatings (EBCs) present a promising materials solution for next-generation gas turbines. Developing more robust and efficient EBCs is therefore of significant technological importance. During the service in high-temperature oxidative environments, there is a thermally grown oxide (TGO) layer, spontaneously formed in the EBC system. TGO is recognized as a critical factor for the degradation and failure of EBCs, yet the detailed mechanisms of TGO growth and its effect on EBC failure remain unclear. In this study we develop a comprehensive chemo-mechano-phase-field model to simulate growth of the TGO in EBCs, factoring in creep and deformation, and especially the cracking behaviors. The volume expansion due to TGO growth and the resulting large inelastic deformation are addressed by using our recently developed, so-called incremental realization of inelastic deformation (IRID) algorithm, in combination with an adapted Hu-Chen spectral solver for elasticity. Simulations of TGO growth are performed considering different growth modes of TGOs determined mainly by the ratio of oxidant permeability in the topcoat to that in the TGO itself. Large-scale three-dimensional (3D) simulations are performed to model the formation of interconnecting vertical/channel cracks (often called ‘mud cracks’). The simulated crack morphology are in excellent agreement with the experimental observations from the literature. The simulations also provide insights into the cracking of EBCs and its dependence on the structure and constituent properties of the coating system. Furthermore, these results demonstrate the developed damage model can be a useful tool for design of more durable EBCs.

Cracking↗
DOE OSTI2021

Uranium hydride corrosion. II Modeling spatially random growth using reaction and nucleation kinetics

A uranium hydride (UH 3 ) corrosion kinetics model has been developed, based on dimensionally restricted nucleation kinetics, which combines heretofore separate reaction and nucleation kinetics models into a single predictive construct. This theoretical framework accounts for the superficial and random pitting behaviour of UH 3 corrosion. The model can be used to generate the net corrosion surface area and volume fractions for a uranium specimen, generally accounting for its geometric form factor through the surface-to-volume ratio. Furthermore, the combined corrosion kinetics model enables the generation of quantities which may be directly compared to those obtained by non-destructive, non-contact evaluation methods.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Active Dendrite Suppression by Ferroelectric Membrane Separators in Rechargeable Batteries

Anodic dendrite formation is a critical issue in rechargeable batteries and often leads to poor cycling stability and quick capacity loss. Prevailing strategies for dendrite suppression aim at slowing down the growth rate kinetically but still leaving possibilities for dendrite evolution over time. Herein, we report a complete dendrite elimination strategy using a mesoporous ferroelectric polymer membrane as the battery separator. The dendrite suppression is realized by spontaneously reversing the surface energetics for metal ion reduction at the protrusion front, where a positive piezoelectric polarization is generated and superimposed as the protrusion compresses the separator. This effect is demonstrated first in a Zn electroplating process, and further in Zn–Zn symmetric cells and Zn–NaV 3 O 8 ·1.5H 2 O full cells, where the dendritic Zn anode surfaces are completely turned into featureless flat surfaces. Consequently, a substantially longer charging/discharging cycle is achieved. Furthermore, this study provides a promising pathway toward high-performance dendrite-free rechargeable batteries.

25 ENERGY STORAGE↗
DOE OSTI2026

Task Sharing of Proton Incorporation in Vertically Aligned Nanocomposite Triple Conductors: Growth, Structure, and Surface Exchange Kinetics

As protonic ceramic electrolysis cells emerge for efficient H 2 production, there is a need to develop air electrode materials enabling fast, durable steam splitting and proton incorporation. Single-phase triple conductors may fail to satisfy the myriad performance/stability requirements, and their critical charge-carriers (holes, oxygen vacancies, and protons) are in competition, limiting their concentrations. Instead, we propose task-sharing, vertically aligned nanocomposites (VANs), comprising a proton conductor (BaZr 0.9 Y 0.1 O 3-δ ) and a redox-active mixed ionic electronic conductor (Ce 0.9 Pr 0.1 O 2-δ ), that may enable rapid proton surface exchange at the solid–gas interface and transport along the solid–solid heterointerfaces. We grew VANs by pulsed laser deposition and investigated the interplay between their processing conditions, structure, and proton and oxygen surface exchange kinetics. We varied the substrate temperature, laser repetition rate, laser fluence, and processing oxygen pressure. The crystallinity and phases were characterized by grazing-incidence X-ray diffraction, and the strain and structural order as a function of depth were evaluated by angle-dependent synchrotron X-ray pair distribution function analysis. To evaluate the potential for interdiffusion, the formation energies of substitutional defects were simulated with density functional theory. Corresponding structural analysis and elemental mapping were performed by scanning/transmission electron microscopy, energy-dispersive X-ray spectroscopy, and electron energy-loss spectroscopy, indicating distinct nanoscale compositional regions with a hierarchical structure embedded in individual VANs columns and minimal interdiffusion across a bilayer film. Proton and oxygen surface exchange coefficients (k H , k O ) and polarization resistances were evaluated by electrical and optical relaxations and impedance spectroscopy of VAN-incorporated protonic ceramic electrochemical cells, respectively, at 400–500 °C, demonstrating values comparable to some of the best-known triple and mixed conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Planarization of p -GaN surfaces on MOCVD grown V-defect engineered GaN-based LEDs

The large polarization barriers between the quantum wells and quantum barriers in long-wavelength GaN-based light-emitting diodes (LEDs) inhibit their performance by requiring excess driving voltages to reach standard operating current densities. Lateral injection of carriers directly into quantum wells is required to circumvent this issue. V-defects are naturally occurring inverted hexagonal defects with semipolar {$10\bar{1}1$}-plane sidewalls generated on surface depressions from threading dislocations. LEDs engineered to intentionally generate V-defects below the active region of the LED can achieve lateral carrier injection through the V-defect sidewalls and have already been able to demonstrate world record wall-plug efficiencies for LEDs in the green-red wavelengths. V-defects can be enlarged during kinetically limited growth where the growth rate of the c-plane GaN is faster than that of their sidewalls, leaving them unfilled. We report on the metal organic chemical vapor deposition growth conditions required to fill in V-defects with p-GaN during epitaxial growth of the LED post the active region. Circular transmission length measurements of Pd/Au contacts processed on p-GaN surfaces with various amounts of unfilled V-defects showed no significant difference in their sheet resistance and specific contact resistance. J–V measurements of LEDs grown with varying unfilled V-defect densities showed no significant difference in the forward bias regime. However, in the reverse bias regime, catastrophic breakdown occurred at markedly lower voltages for samples with larger unfilled V-defect densities. This suggests that unfilled V-defects may act as hotspots for device failure, and planarizing LED surfaces may help prevent early degradation of LED devices.

Chemical vapor deposition↗
DOE OSTI2020

Analysis of GaAs Solar Cells Grown on 50 mm Wafers at 700 degrees C by Dynamic Hydride Vapor Phase Epitaxy

We grew and analyzed GaAs photovoltaics devices grown by dynamic hydride vapor phase epitaxy (D-HVPE) on 50 mm GaAs substrates. These were grown at 700 degrees C in a kinetically-limited growth regime. These devices exhibited nearly identical performance to our previous single-junction GaAs devices (>25% efficiency) that were grown at 650 degrees C in a transport-limited growth regime. We determined that the relatively low non-uniformity in device efficiency was not related to variations in structural characteristics, such as GaAs base thickness or Ga x In 1-x P composition or thickness, but rather uniformity of the absorber doping. These results show that growth of high quality material is possible in multiple growth regimes by D-HVPE.

14 SOLAR ENERGY↗
DOE OSTI2022

Preface for the special collection commemorating the career of Pat Thiel

This Special Collection in the Journal of Vacuum Science and Technology A (JVST A) has been compiled to commemorate the career of Professor Patricia (Pat) Thiel as a scientific leader in the international surface science community. Pat passed away in September 2020 due to breast cancer. This Collection includes 26 articles from colleagues, collaborators, and former Thiel group members. The topics overlap Pat’s scientific interests and advances in areas that include chemisorption, reconstruction, and complex formation on metal surfaces; submonolayer nucleation and growth and kinetic roughening of epitaxial thin films; coarsening of surface nanostructures; intercalation; surface phenomena for intermetallics including quasicrystals; and atomic-scale friction. We wish to thank the authors for their contributions towards producing this impressive Special Collection.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Metalorganic chemical vapor deposition of ZnGeN 2 films on GaN: effects of cation stoichiometry on surface morphology and crystallinity

Novel optoelectronic device designs based on the heterostructures of III-N and II-IV-N 2 are promising to advance device performance significantly. For example, by utilizing InGaN-ZnGeN 2 quantum well (QW) structures instead of pure InGaN, the band structure engineering in the QW active region can lead to improved electron-hole wavefunction overlap, and thus enhance the radiative efficiency for photon generation. These novel heterostructures have great potential to address the current challenge of low quantum efficiency in InGaN QW based light emitting diodes emitting in green and beyond. The materials development of ZnGeN 2 is still at an early stage as compared to the much matured GaN material system. In an ideal octet rule preserving ordered structure of ZnGeN 2 , every N atom is coordinated by exactly two Zn and two Ge atoms. However, local violation of octet rule can be caused by non-ideal coordination of N by the cations. The disordered structure is thermodynamically less favorable but can still be achieved, for example, in kinetics-limited growth regime. The ordered ZnGeN 2 has a bandgap very close to that of GaN (~3.4 eV) and a lattice mismatch of <0.1% with GaN. Interestingly, the valence band of ZnGeN 2 has been predicted to be ~1 eV above that of GaN, which has inspired novel designs for high efficiency light emitters. In this work, we investigated the metalorganic chemical vapor deposition (MOCVD) of ZnGeN 2 films on GaN/c-sapphire templates. Diethylzinc (DEZn), germane (GeH4) and ammonia were used as the precursors for Zn, Ge and N, respectively. A systematic study was conducted to investigate the cation stoichiometry as a function of growth temperature (TG), total reactor pressure (P) and DEZn/GeH 4 molar flow rate ratio (RII/IV). Under the investigated growth window, the Zn/(Zn+Ge) composition in the films, determined from energy dispersive X-ray spectroscopy, decreased monotonically with increase in TG but increased with increase in P and RII/IV. Atom probe tomography data did not indicate the presence of any secondary phases such as Zn 3 N 2 or Ge 3 N 4 . The surface morphology and crystallinity of the grown films had strong correlation with the Zn/(Zn+Ge) composition. The scanning electron microscopy images showed that the near-stoichiometric films have planar surfaces whereas Zn-rich films had crystallites on their surface and the Zn-poor films had faceted surface. Scanning transmission electron microscopy (STEM) imaging revealed that the Zn-rich and Zn-poor films have columnar and filament-like morphology, respectively, whereas the near-stoichiometric films have continuous film-like cross-sectional morphology. TEM nano-diffraction patterns as well as X-ray diffraction 2θ-ω scan profiles indicate that the near stoichiometric films are single crystalline. Nano-diffraction pattern of the stoichiometric films resembled that of a disordered ZnGeN 2 structure. Room temperature Raman spectra of near-stoichiometric films showed only the phonon density of states like features of a cation disordered ZnGeN 2 . Cathodoluminescence and photoluminescence spectra measured at different temperatures had similar features with peak emission wavelength at ~ 2 eV. In conclusion, the stoichiometry of ZnGeN 2 films can be widely tuned by tuning the MOCVD growth parameters. The surface morphology and the crystallinity of the films were found to have strong correlation with the Zn/(Zn+Ge) composition. The stoichiometric ZnGeN 2 films grown on GaN were demonstrated with uniform surface morphology and high crystalline quality. The results from this work will provide pathway to implement ZnGeN 2 in device structures.

Karim, Md Rezaul↗
NASA NTRS1977

Symposium on Combustion /International/, 16th, Massachusetts Institute of Technology, Cambridge, Mass., August 15-20, 1976, Proceedings

Aspects of combustion technology in power systems are considered, taking into account a combustion in large boilers, the control of over-all thermal efficiency of combustion heating systems, a comparison of mathematical models of the radiative behavior of a large-scale experimental furnace, a concentric multiannular swirl burner, and the effects of water introduction on diesel engine combustion and emissions. Attention is also given to combustion and related processes in energy production from coal, spray and droplet combustion, soot formation and growth, the kinetics of elementary reactions, flame structure and chemistry, propellant ignition and combustion, fire and explosion research, mathematical modeling, high output combustion systems, turbulent flames and combustion, and ignition, optical, and electrical properties.

Source record↗
NASA NTRS1981

Two-stream Maxwellian kinetic theory of cloud droplet growth by condensation

A new growth rate formula (NGRF) is developed for the rate of growth of cloud droplets by condensation. The theory used is a modification of the Lees-Shankar theory in which the two-stream Maxwellian distribution function of Lees is used in Maxwell's method of moments to determine the transport of water vapor to and heat away from the droplet. Boundary conditions at the droplet are the usual conditions set in terms of accommodation coefficients, and the solution passes smoothly into diffusion flow in the far region. Comparisons are given between NGRF and the conventional formula showing close agreement (approximately 0.1%) for large radii with significant difference (approximately 5%) for small radii (not greater than 1 micron). Growth times for haze droplets in a Laktionov chamber are computed.

Robinson, N. F.↗
NASA NTRS1982

Heterogeneous atmospheric chemistry

The present conference on heterogeneous atmospheric chemistry considers such topics concerning clusters, particles and microparticles as common problems in nucleation and growth, chemical kinetics, and catalysis, chemical reactions with aerosols, electron beam studies of natural and anthropogenic microparticles, and structural studies employing molecular beam techniques, as well as such gas-solid interaction topics as photoassisted reactions, catalyzed photolysis, and heterogeneous catalysis. Also discussed are sulfur dioxide absorption, oxidation, and oxidation inhibition in falling drops, sulfur dioxide/water equilibria, the evidence for heterogeneous catalysis in the atmosphere, the importance of heterogeneous processes to tropospheric chemistry, soot-catalyzed atmospheric reactions, and the concentrations and mechanisms of formation of sulfate in the atmospheric boundary layer.

Schryer, D. R.↗
NASA NTRS1982

The first plants to fly on Shuttle

The methods and results are presented concerning experiments using the first plants to make a journey for scientific purposes in earth orbit on board Space Shuttles 2 and 3. These experiments were conducted in order to validate the culture system planned for use in a Spacelab-1 experiment involving the growth and kinetics of sunflower seedlings. The experimental flight package is described and the preparation steps taken prior to the flights are discussed. The conditions to which the plants were exposed during the flights are examined in detail, focusing on the temperature profile and the gravitational forces during reentry to landing.

Brown, A. H.↗
NASA NTRS1985

A study of interdiffusion in beta + gamma/gamma + gamma prime Ni-Cr-Al

Ternary diffusion in the NiCrAl system at 1200 C was studied with beta + gamma/gamma + gamma prime infinite diffusion couples. Interdiffusion resulted in the formation of complex, multiphase diffusion zones. Concentration/distance profiles for Cr and Al in the phases present in the diffusion zone were measured after 200 hr. The Ni-rich portion of the NiCrAl phase diagram (1200 C) was also determined. From these data, bulk Cr and Al profiles were calculated and translated to diffusion paths on the ternary isotherm. Growth layer kinetics of the layers present in the diffusion zone were also measured.

Carol, L. A.↗
NASA NTRS1992

Near-critical point phenomena in fluids (19-IML-1)

Understanding the effects of gravity is essential if the behavior of fluids is to be predicted in spacecraft and orbital stations, and, more generally, to give a better understanding of the hydrodynamics in these systems. An understanding is sought of the behavior of fluids in space. What should emerge from the International Microgravity Lab (IML-1) mission is a better understanding of the kinetics of growth in off-critical conditions, in both liquid mixtures and pure fluids. This complex phenomenon is the object of intensive study in physics and materials sciences area. It is also expected that the IML-1 flight will procure key results to provide a better understanding of how a pure fluid can be homogenized without gravity induced convections, and to what extent the 'Piston Effect' is effective in thermalizing the compressible fluids.

Beysens, D.↗