Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “effective diffusivity”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Experimental Design for Voltage Driven Tracer Incorporation and Diffusion Studies on Oxide Thin Film Electrodes

The effect of an applied overpotential on oxygen isotope incorporation and diffusion in oxide thin film electrodes is investigated by a novel experimental approach. A special electrode geometry leads to in-plane electron flow, perpendicular oxide ion flow and a well-defined laterally varying driving force. This design allows one to obtain a series of tracer depth profiles induced by a range of overpotentials on one and the same thin film. The approach was applied to La 0.8 Sr 0.2 MnO 3 (LSM) thin films deposited by pulsed laser deposition (PLD) on yttria stabilized zirconia (YSZ) single crystals. Tracer depth profiles were measured by secondary ion mass spectrometry (SIMS). These depth profiles include examples of pronounced apparent uphill diffusion that can be explained by considering an interplay of polarization-induced changes in stoichiometry within the LSM grains combined with fast oxygen transport along the grain boundaries.

25 ENERGY STORAGE↗
DOE OSTI2025

Low-energy pathways lead to self-healing defects in CsPbBr 3

Self-regulation of free charge carriers in perovskites via Schottky defect formation has been posited as the origin of the well-known defect-tolerance of metal halide perovskite materials. Understanding the mechanisms of self-regulation promises to lead to the fabrication of better performing solar cell materials with higher efficiencies. We investigate many such mechanisms here for CsPbBr 3 , a popular representative of a more commercially viable all-inorganic metal halide perovskite. We investigate different atomic-level mechanisms and pathways of the diffusion and recombination of neutral and charged interstitials and vacancies (Schottky pairs) in CsPbBr 3 . We use nudged elastic band calculations and ab initio-derived pseudopotentials within quantum ESPRESSO to determine energies of formation and migration and hence the activation energies for these defects. While halide vacancies are known to exhibit low formation energies, the migration of interstitials is less studied. Our calculations uncover interstitial defect pathways capable of producing an activation energy at, or below, the single experimental value of 0.53 eV observed for the slow, temperature-dependent recovery of light-induced conductivity in bulk CsPbBr 3 . Our work reveals the existence of a low-energy diffusion pathway involving a concerted “domino effect” of interstitials, with the net result that interstitials can diffuse more readily over longer distances than expected. This observation suggests that defect self-healing can be promoted if the “domino effect” strategy can be engaged.

14 SOLAR ENERGY↗
DOE OSTI2017

Perpendicular Diffusion of Solar Energetic Particles: Model Results and Implications for Electrons

The processes responsible for the effective longitudinal transport of solar energetic particles (SEPs) are still not completely understood. We address this issue by simulating SEP electron propagation using a spatially 2D transport model that includes perpendicular diffusion. By implementing, as far as possible, the most reasonable estimates of the transport (diffusion) coefficients, we compare our results, in a qualitative manner, to recent observations at energies of 55–105 keV, focusing on the longitudinal distribution of the peak intensity, the maximum anisotropy, and the onset time. By using transport coefficients that are derived from first principles, we limit the number of free parameters in the model to (i) the probability of SEPs following diffusing magnetic field lines, quantified by a∈[0,1], and (ii) the broadness of the Gaussian injection function. It is found that the model solutions are extremely sensitive to the magnitude of the perpendicular diffusion coefficient and relatively insensitive to the form of the injection function as long as a reasonable value of a = 0.2 is used. We illustrate the effects of perpendicular diffusion on the model solutions and discuss the viability of this process as a dominant mechanism by which SEPs are transported in longitude. Lastly, we try to quantity the effectiveness of perpendicular diffusion as an interplay between the magnitude of the relevant diffusion coefficient and the SEP intensity gradient driving the diffusion process. It follows that perpendicular diffusion is extremely effective early in an SEP event when large intensity gradients are present, while the effectiveness quickly decreases with time thereafter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

First-principles elucidation of the effects of Al-doping on Li-ion diffusion in LiCoO 2

Al-doped garnet Li 7 La 3 Zr 2 O 12 solid-electrolyte and LiCoO 2 cathode are promising choices as catholyte materials in all solid-state Li batteries, however, interdiffusion of Al is commonly evident during high-temperature processing and electrochemical cycling. Furthermore, to address the impact of Al interdiffusion on Li + transport properties in LiCoO 2 , we carried out a systematic evaluation of Al doping on Li + diffusion barriers in LiCoO 2 using first-principles based methods. Following the monovacancy diffusion mechanism, Al-doping (primarily at the Co site) is found to improve Li diffusion kinetics in the LiCoO 2 lattice due to favorable CoO 6 octahedral distortion experienced at the transition states. However, when considering the previously established dominant divacancy diffusion mechanism, slower Li diffusion is generally expected. In addition, a broad variation of Li diffusion barriers is observed upon Al doping, which suggests the system may suffer from non-uniform Li incorporation and diffusion that adversely affects its rate capacity during cycling. In summary, this work highlights, for the rational design of catholyte of all solid-state batteries, special attention may need to be paid to address the potential impact of non-intentional doping induced during processing on the overall electrochemical performance of the catholyte.

Al-doped LiCoO2↗
DOE OSTI2023

Learning effective stochastic differential equations from microscopic simulations: Linking stochastic numerics to deep learning

We identify effective stochastic differential equations (SDEs) for coarse observables of fine-grained particle- or agent-based simulations; these SDEs then provide useful coarse surrogate models of the fine scale dynamics. We approximate the drift and diffusivity functions in these effective SDEs through neural networks, which can be thought of as effective stochastic ResNets. The loss function is inspired by, and embodies, the structure of established stochastic numerical integrators (here, Euler–Maruyama and Milstein); our approximations can thus benefit from backward error analysis of these underlying numerical schemes. They also lend themselves naturally to “physics-informed” gray-box identification when approximate coarse models, such as mean field equations, are available. Existing numerical integration schemes for Langevin-type equations and for stochastic partial differential equations can also be used for training; we demonstrate this on a stochastically forced oscillator and the stochastic wave equation. Our approach does not require long trajectories, works on scattered snapshot data, and is designed to naturally handle different time steps per snapshot. We consider both the case where the coarse collective observables are known in advance, as well as the case where they must be found in a data-driven manner.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

On the flux and the energy spectrum of interstellar ions in the solar system

The flux density of ions created by ionization of interstellar neutral particles in the solar system and picked up by the solar wind is calculated as a function of the neutral particles. For atomic hydrogen the flux density is estimated to exceed 10,000/sq cm/sec over the distance range from a few to nearly 100 AU. The velocity space distribution of the interstellar ions is calculated under the assumption of no significant energy diffusion but with inclusion of adiabatic effects as well as a possible strong pitch angle diffusion. The energy spectrum is highly nonthermal and much broader than that of the solar wind ions; interstellar protons are easily distinguishable from solar wind protons by their location in velocity space. If charge exchange is an important contributor to the ionization of hydrogen, the observed local intensity of interstellar protons should exhibit time variations correlated with the density changes of the solar wind stream structure.

Vasyliunas, V. M.↗
NASA NTRS1978

A core origin for group IVA iron meteorites - A reply to Moren and Goldstein

Because uncertainties in experimental data are large, one has considerable latitude in choosing the input parameters needed to calculate iron meteorite cooling rates. The best way to test input parameters is by examining their ability to yield the observed properties of the meteorites. Our phase diagram yields fits to kamacite profiles that are superior to those based on the Moren-Goldstein phase diagram. Our method of allowing for the effect of P on the Ni diffusion coefficient takes into account the enhancement in this effect with decreasing temperature; Moren and Goldstein use a relationship derived for a temperature of 1100 C, well outside the 700-350 C range where kamacite growth occurs. Use of our input parameters yields cooling rates in IVA irons that are independent of composition, consistent with a core origin. Since the fractionation of siderophiles in group IVA also indicates a core origin, we conclude that this is the correct model for this group.

Willis, J.↗
NASA NTRS1981

Effect of short wavelength illumination on the characteristic bulk diffusion length in ribbon silicon solar cells

The influence of short wavelength light on the characteristic bulk minority carrier diffusion length of the ribbon silicon photovoltaic cell has been investigated. We have measured the intensity and wavelength dependence of the diffusion length in an EFG ribbon cell, and compared it with a standard Czochralski grown silicon cell. While the various short wavelength illuminations have shown no influence on the diffusion length in the CZ cell, the diffusion lengths in the ribbon cell exhibit a strong dependence on the volume generation rate as well as on the wavelength of the superimposed lights. We have concluded that the trap-filling phenomenon at various depths in the bulk neutral region of the cell is consistent with the experimental observation.

Ho, C. T.↗
DOE OSTI2018

Spatially-correlated Site Occupancy in the Nonstoichiometric Meta-stable ε -Al 60 Sm 11 Phase during Devitrification of Al-10.2 at.% Sm Glasses

A metastable ε-Al 60 Sm 11 phase appears during the initial devitrification of as-quenched Al-10.2 at.% Sm glasses. The ε phase is nonstoichiometric in nature since Al occupation is observed on the 16 f Sm lattice sites. Scanning transmission electron microscopic images reveal profound spatial correlation of Sm content on these sites, which cannot be explained by the “average crystal” description from Rietveld analysis of diffraction data. Thermodynamically favorable configurations, established by Monte Carlo (MC) simulations based on a cluster-expansion model, also give qualitatively different correlation functions from experimental observations. On the other hand, molecular dynamics simulations of the growth of ε-Al 60 Sm 11 in undercooled liquid show that when the diffusion range of Sm is limited to ~4 Å, the correlation function of the as-grown crystal structure agrees well with that of the scanning transmission electronic microscopy (STEM) images. Furthermore, our results show that kinetic effects, especially the limited diffusivity of Sm atoms plays the fundamental role in determining the nonstoichiometric site occupancies of the ε-Al 60 Sm 11 phase during the crystallization process.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-resolution planar electron beam induced current in bulk diodes using high-energy electrons

Understanding the impact of high-energy electron radiation on device characteristics remains critical for the expanding use of semiconductor electronics in space-borne applications and other radiation harsh environments. Here in this paper, we report on in situ measurements of high-energy electron radiation effects on the hole diffusion length in low threading dislocation density homoepitaxial bulk n-GaN Schottky diodes using electron beam induced current (EBIC) in high-voltage scanning electron microscopy mode. Despite the large interaction volume in this system, quantitative EBIC imaging is possible due to the sustained collimation of the incident electron beam. This approach enables direct measurement of electron radiation effects without having to thin the specimen. Using a combination of experimental EBIC measurements and Monte Carlo simulations of electron trajectories, we determine a hole diffusion length of 264 ± 11 nm for n-GaN. Irradiation with 200 kV electron beam with an accumulated dose of 24 × 10 16 electrons cm -2 led to an approximate 35% decrease in the minority carrier diffusion length.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Understanding the interacted mechanism between carbonation and chloride aerosol attack in ordinary Portland cement concrete

An experimental study is carried out with the aim to understand the interacted mechanism between carbonation and chloride aerosol attack in ordinary Portland cement (OPC) concrete. Effects of carbonation on the chloride profile, the chloride binding capacity and the chloride diffusion coefficient are evaluated. Besides, effect of chloride aerosol attack on the carbonation rate is investigated. Concrete specimens with three water-to-cement ratios (0.38, 0.47 and 0.53) are fabricated in this work. Tested results demonstrate that carbonation remarkably affects the chloride profile, reduces the chloride binding capacity, and also accelerates the rate of chloride ion diffusion of concrete. Besides, the presence of chloride aerosol can lead to lower the carbonation depth and increase the pH value of carbonated concrete. Microscopic properties such as morphology, porosity, and pore size distribution for the contaminated concretes are explored by scanning electron microscope and mercury intrusion porosimetry, which provide strong evidence to these research findings.

36 MATERIALS SCIENCE↗
NASA NTRS1986

Thermophoretically augmented mass transfer rates to solid walls across laminar boundary layers

Predictions of mass transfer (heavy vapor and small particle deposition) rates to solid walls, including the effects of thermal (Soret) diffusion ('thermophoresis' for small particles), are made by numerically solving the two-dimensional self-similar forced convection laminar boundary-layer equations with variable properties, covering the particle size range from vapor molecules up to the size threshold for inertial (dynamical nonequilibrium) effects. The effect of thermophoresis is predicted to be particularly important for submicron particle deposition on highly cooled solid surfaces, with corresponding enhancement factors at atmospheric conditions being over a thousand-fold at T(w)/T(e) equal to about 0.6. As a consequence of this mass transfer mechanism, the particle size dependence of the mass transfer coefficient to a cooled wall will be much weaker than for the corresponding case of isothermal capture by Brownian-convective diffusion.

Gokoglu, S. A.↗
DOE OSTI2020

Reduced Artifact Approach for Determining Diffusion Coefficients in Time-Resolved Microscopy

Ultrafast microscopy methods traditionally assume a Gaussian profile to extract excited state diffusivities from transport measurements. Although this fitting method recovers accurate diffusion coefficients when the point spread function is well-represented by a Gaussian, even minor spatial aberrations introduced by the imaging system cause significant errors in the determined value. To provide a more accurate measure of excited state transport in nano- and microscale materials systems, in this work an alternative analysis protocol is proposed that numerically convolves the Green’s function solution to the diffusion equation with the experimentally measured point spread function. In contrast to the Gaussian fitting approach, the numerical convolution is shown to be robust against artifacts caused by nonideal point spread functions. Furthermore, the numerical convolution approach is highly effective at resolving anisotropic diffusion in modeled data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

Mass Dependency of Isotope Fractionation of Gases Under Thermal Gradient and Its Possible Implications for Planetary Atmosphere Escaping Process

Physical processes that unmix elements/isotopes of gas molecules involve phase changes, diffusion (chemical or thermal), effusion and gravitational settling. Some of those play significant roles for the evolution of chemical and isotopic compositions of gases in planetary bodies which lead to better understanding of surface paleoclimatic conditions, e.g. gas bubbles in Antarctic ice, and planetary evolution, e.g. the solar-wind erosion induced gas escaping from exosphere on terrestrial planets.. A mass dependent relationship is always expected for the kinetic isotope fractionations during these simple physical processes, according to the kinetic theory of gases by Chapman, Enskog and others [3-5]. For O-bearing (O16, -O17, -O18) molecules the alpha O-17/ alpha O-18 is expected at 0.5 to 0.515, and for S-bearing (S32,-S33. -S34, -S36) molecules, the alpha S-33/ αlpha S-34 is expected at 0.5 to 0.508, where alpha is the isotope fractionation factor associated with unmixing processes. Thus, one isotope pair is generally proxied to yield all the information for the physical history of the gases. However, we recently] reported the violation of mass law for isotope fractionation among isotope pairs of multiple isotope system during gas diffusion or convection under thermal gradient (Thermal Gradient Induced Non-Mass Dependent effect, TGI-NMD). The mechanism(s) that is responsible to such striking observation remains unanswered. In our past studies, we investigated polyatomic molecules, O2 and SF6, and we suggested that nuclear spin effect could be responsible to the observed NMD effect in a way of changing diffusion coefficients of certain molecules, owing to the fact of negligible delta S-36 anomaly for SF6.. On the other hand, our results also showed that for both diffusion and convection under thermal gradient, this NMD effect is increased by lower gas pressure, bigger temperature gradient and lower average temperature, which indicate that the nuclear spin effect may not be the significant contributor as the energies involved in the hyperfine effect are much smaller than those with molecular collisions, especially under convective conditions.

Sun, Tao↗