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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Comparison of the Radiative Two-Flux and Diffusion Approximations

Approximate solutions are sometimes used to determine the heat transfer and temperatures in a semitransparent material in which conduction and thermal radiation are acting. A comparison of the Milne-Eddington two-flux approximation and the diffusion approximation for combined conduction and radiation heat transfer in a ceramic material was preformed to determine the accuracy of the diffusion solution. A plane gray semitransparent layer without a substrate and a non-gray semitransparent plane layer on an opaque substrate were considered. For the plane gray layer the material is semitransparent for all wavelengths and the scattering and absorption coefficients do not vary with wavelength. For the non-gray plane layer the material is semitransparent with constant absorption and scattering coefficients up to a specified wavelength. At higher wavelengths the non-gray plane layer is assumed to be opaque. The layers are heated on one side and cooled on the other by diffuse radiation and convection. The scattering and absorption coefficients were varied. The error in the diffusion approximation compared to the Milne-Eddington two flux approximation was obtained as a function of scattering coefficient and absorption coefficient. The percent difference in interface temperatures and heat flux through the layer obtained using the Milne-Eddington two-flux and diffusion approximations are presented as a function of scattering coefficient and absorption coefficient. The largest errors occur for high scattering and low absorption except for the back surface temperature of the plane gray layer where the error is also larger at low scattering and low absorption. It is shown that the accuracy of the diffusion approximation can be improved for some scattering and absorption conditions if a reflectance obtained from a Kubelka-Munk type two flux theory is used instead of a reflection obtained from the Fresnel equation. The Kubelka-Munk reflectance accounts for surface reflection and radiation scattered back by internal scattering sites while the Fresnel reflection only accounts for surface reflections.

Spuckler, Charles M.↗
NASA NTRS2007

Substitutional and Interstitial Diffusion in alpha2-Ti3Al(O)

The reaction between Al2O3 and alpha2-Ti3Al was studied with a series of Al2O3/alpha2-Ti3Al multiphase diffusion couples annealed at 900, 1000 and 1100 C. The diffusion-paths were found to strongly depend on alpha2- Ti3Al(O) composition. For alloys with low oxygen concentrations the reaction involved the reduction of Al2O3, the formation of a gamma-TiAl reaction-layer and diffusion of Al and O into the alpha2-Ti3Al substrate. Measured concentration profiles across the interaction-zone showed "up-hill" diffusion of O in alpha2-Ti3Al(O) indicating a significant thermodynamic interaction between O and Al, Ti or both. Diffusion coefficients for the interstitial O in alpha2-Ti3Al(O) were determined independently from the interdiffusion of Ti and Al on the substitutional lattice. Diffusion coefficients are reported for alpha2-Ti3Al(O) as well as gamma-TiAl. Interpretation of the results were aided with the subsequent measurement of the activities of Al, Ti and O in alpha 2-Ti3Al(O) by Knudsen effusion-cell mass spectrometry.

Copland, Evan↗
NASA NTRS2008

Computational Analyses in Support of Sub-scale Diffuser Testing for the A-3 Facility: Unsteady Analyses and Risk Assessment - Part 2

Simulation technology can play an important role in rocket engine test facility design and development by assessing risks, providing analysis of dynamic pressure and thermal loads, identifying failure modes and predicting anomalous behavior of critical systems. This is especially true for facilities such as the proposed A-3 facility at NASA SSC because of a challenging operating envelope linked to variable throttle conditions at relatively low chamber pressures. Design Support of the feasibility of operating conditions and procedures is critical in such cases due to the possibility of startup/shutdown transients, moving shock structures, unsteady shock-boundary layer interactions and engine and diffuser unstart modes that can result in catastrophic failure. Analyses of such systems is difficult due to resolution requirements needed to accurately capture moving shock structures, shock-boundary layer interactions, two-phase flow regimes and engine unstart modes. In a companion paper, we will demonstrate with the use of CFD, steady analyses advanced capability to evaluate supersonic diffuser and steam ejector performance in the sub-scale A-3 facility. In this paper we will address transient issues with the operation of the facility especially at startup and shutdown, and assess risks related to afterburning due to the interaction of a fuel rich plume with oxygen that is a by-product of the steam ejectors. The primary areas that will be addressed in this paper are: (1) analyses of unstart modes due to flow transients especially during startup/ignition, (2) engine safety during the shutdown process (3) interaction of steam ejectors with the primary plume i.e. flow transients as well as probability of afterburning. In this abstract we discuss unsteady analyses of the engine shutdown process. However, the final paper will include analyses of a staged startup, drawdown of the engine test cell pressure, and risk assessment of potential afterburning in the facility. Unsteady simulations have been carried out to study the engine shutdown process in the facility and understand the physics behind the interactions between the steam ejectors, the test cell and the supersonic diffuser. As a first approximation, to understand the dominant unsteady mechanisms in the engine test cell and the supersonic diffuser, the turning duct in the facility was removed. As the engine loses power a rarefaction wave travels downstream that disrupts the shock cell structure in the supersonic diffuser. Flow from the test cell is seen to expand into the supersonic diffuser section and re-pressurizes the area around the nozzle along with a upstream traveling compression wave that emanates from near the first stage ejectors. Flow from the first stage ejector expands to the center of the duct and a new shock train is formed between the first and second stage ejectors. Both stage ejectors keep the facility pressurized and prevent any large amplitude pressure fluctuations from affecting the engine nozzle. The resultant pressure loads the nozzle experiences in the shutdown process are small.

Ahuja, Vineet↗
NASA NTRS2007

Flash Diffusivity Technique Applied to Individual Fibers

A variant of the flash diffusivity technique has been devised for determining the thermal diffusivities, and thus the thermal conductivities, of individual aligned fibers. The technique is intended especially for application to nanocomposite fibers, made from narrower fibers of polyphenylene benzobisthiazole (PBZT) and carbon nanotubes. These highly aligned nanocomposite fibers could exploit the high thermal conductivities of carbon nanotubes for thermal-management applications. In the flash diffusivity technique as practiced heretofore, one or more heat pulse(s) is (are) applied to the front face of a plate or disk material specimen and the resulting time-varying temperature on the rear face is measured. Usually, the heat pulse is generated by use of a xenon flash lamp, and the variation of temperature on the rear face is measured by use of an infrared detector. The flash energy is made large enough to produce a usefully high temperature rise on the rear face, but not so large as to significantly alter the specimen material. Once the measurement has been completed, the thermal diffusivity of the specimen is computed from the thickness of the specimen and the time dependence of the temperature variation on the rear face. Heretofore, the infrared detector used in the flash diffusivity technique has been a single-point detector, which responds to a spatial average of the thermal radiation from the rear specimen surface. Such a detector cannot distinguish among regions of differing diffusivity within the specimen. Moreover, two basic assumptions of the thermaldiffusivity technique as practiced heretofore are that the specimen is homogeneous and that heat flows one-dimensionally from the front to the rear face. These assumptions are not valid for an inhomogeneous (composite) material.

Mayeaux, Brian↗
NASA NTRS2015

Low-Profile Diffuser

The propellant tanks used in liquid rockets require pressurization gases in order to maintain tank pressure while the tanks are being drained during engine operation. The pressurization gas, which is typically much warmer than the relatively cold propellants in the tank, must be introduced into the empty ullage space at the top of the tank. The purpose of the diffuser is to control the flow of the gas into the tank in order to prevent direct impingement of the gas on the liquid surface and/or the tank walls. If the diffuser did not perform those tasks, the warm gas can create excess heat transfer causing an increase in the amount of pressurization mass required. Typical diffusers are long vertical cylinders that create a large exit area in order to minimize gas velocities. However, long vertical cylinders limit the amount of liquid that can be loaded into the tank in order not to have the liquid surface near the diffuser. A design goal for a pressurization diffuser is to create uniform flow in order to prevent jets that can impact the liquid surface and/or tank walls. The purpose of the task was to create a diffuser design that had a lower vertical profile (in order to be able to raise the liquid surface) while still maintaining uniform flow.

Martin, Michael A.↗
NASA NTRS2022

SKYSURF: Constraints on Zodiacal Light and Extragalactic Background Light through Panchromatic HST All-sky Surface-brightness Measurements: II. First Limits on Diffuse Light at 1.25, 1.4, and 1.6 μm

We present the first results from the HST Archival Legacy project "SKYSURF." As described in Windhorst et al., SKYSURF utilizes the large HST archive to study the diffuse UV, optical, and near-IR backgrounds and foregrounds in detail. Here, we utilize SKYSURF's first sky-surface-brightness measurements to constrain the level of near-IR diffuse Extragalactic Background Light (EBL) in three near-IR filters (F125W, F140W, and F160W). This is done by comparing our preliminary sky measurements of >30,000 images to zodiacal light models, carefully selecting the darkest images to avoid contamination from stray light. Our sky-surface-brightness measurements have been verified to an accuracy of better than 1%, which when combined with systematic errors associated with HST, results in sky-brightness uncertainties of ∼ 2%–4% ≃ 0.005 MJy sr−1 in each image. When compared to the Kelsall et al. zodiacal model, an isotropic diffuse background of ∼30 nW m−2 sr−1 remains, whereas using the Wright zodiacal model results in no discernible diffuse background. Based primarily on uncertainties in the foreground model subtraction, we present limits on the amount of diffuse EBL of 29, 40, and 29 nW m−2 sr−1, for F125W, F140W, and F160W, respectively. While this light is generally isotropic, our modeling at this point does not distinguish between a cosmological origin or a solar system origin (such as a dim, diffuse, spherical cloud of cometary dust).

Timothy Carleton↗
DOE OSTI2020

Dirichlet absorbing boundary conditions for classical and peridynamic diffusion-type models

Diffusion-type problems in (nearly) unbounded domains play important roles in various fields of fluid dynamics, biology, and materials science. The aim of this paper is to construct accurate absorbing boundary conditions (ABCs) suitable for classical (local) as well as nonlocal peridynamic (PD) diffusion models. The main focus of the present study is on the PD diffusion formulation. The majority of the PD diffusion models proposed so far are applied to bounded domains only. In this study, we propose an effective way to handle unbounded domains both with PD and classical diffusion models. For the former, we employ a meshfree discretization, whereas for the latter the finite element method (FEM) is employed. The proposed ABCs are time-dependent and Dirichlet-type, making the approach easy to implement in the available models. The performance of the approach, in terms of accuracy and stability, is illustrated by numerical examples in 1D, 2D, and 3D.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nonadiabatic Effects on Defect Diffusion in Silicon-Doped Nanographenes

Single atom impurities in graphene, substitutional silicon defects in particular, have been observed to diffuse under electron beam irradiation. However, the relative importance of elastic and inelastic scattering in facilitating their mobility remains unclear. Here, we employ excited-state electronic structure calculations to explore potential inelastic effects, and find an electronically nonadiabatic excited-state silicon diffusion pathway involving “softened” Si–C bonding that presents an ~2 eV lower diffusion barrier than the ground-state pathway. Beam-induced transition rates to this state indicate that the excited-state pathway is accessible through irradiation of the defect site. However, even in the limit of fully elastic scattering, upward nonadiabatic transitions are also possible along the diffusion coordinate, increasing the diffusion barrier and further demonstrating the potential for electronic nonadiabaticity to influence beam-induced atomic transformations in materials. Additionally, we also propose some experimentally testable signatures of such excited-state pathways.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Insights into the Li Diffusion Mechanism in Si/C Composite Anodes for Lithium-Ion Batteries

Recently, Si/C composite materials have attracted enormous research interest as the most promising candidates for the anodes of next-generation lithium-ion batteries, owing to their high energy density and mechanical buffering property. However, the fundamental mechanism of Li diffusion behavior in various Si/C composite materials remains unclear, with our understanding limited by experimental techniques and continuum modeling methodologies. Herein, the atomic behavior of Li diffusion in the Si/C composite material is studied within the framework of density functional theory. Two representative structural mixing formats, that is, simple mixture mode and core-shell mode, are modeled and compared. We discover that the carbon material increases Li diffusion in silicon from 7.75 x 10 -5 to 2.097 x 10 -4 cm 2 /s. The boost is about 50% more obvious in the mixture mode, while the core-shell structure shows more dependence on the atomic structures of the carbon layer. These results offer new insights into Li diffusion behavior in Si/C composites and unlock the enhancing mechanism for Li diffusion in Si/C. Furthermore, this understanding facilitates the modeling of batteries with composite anodes and will guide the corresponding structure designs for robust and high-energy-density batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Analysis of Anisotropic Nonlocal Diffusion Models: Well-posedness of Fractional Problems for Anomalous Transport

We analyze the well-posedness of an anisotropic, nonlocal diffusion equation. Establishing an equivalence between weighted and unweighted anisotropic nonlocal diffusion operators in the vein of unified nonlocal vector calculus, we apply our analysis to a class of fractional-order operators and present rigorous estimates for the solution of the corresponding anisotropic anomalous diffusion equation. Furthermore, we extend our analysis to the anisotropic diffusion-advection equation and prove well-posedness for fractional orders s ∊ [0.5, 1). We also present an application of the advection-diffusion equation to anomalous transport of solutes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Amino Acid Immobilization of Copper Surface Diffusion on Cu(111)

Surface diffusion and molecular self-assembly are two critically important processes in chemistry and nature. Amino acids deposited on a Cu(111) surface driving a separation at the 2D limit between self-assembling molecules and diffusing copper atoms is reported. Since the self-assembling amino acids prefer non-planar, tridentate bonding with neighboring adatoms, they attach to and immobilize diffusing copper adatoms on the surface. This chemical interaction freezes out the copper diffusion causing the condensation of solid copper adatom islands on the surface. Such separation and immobilization are observed for eight different amino acids, suggesting the generality of this phenomenon beyond a single amino acid species. Furthermore, at elevated temperatures, a disruption of the prototypical Ostwald ripening of adatom islands is also observed. Here, these results provide fundamental insight into chiral molecular self-assembly and its interplay with metal atom surface diffusion.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bulk and Short-Circuit Anion Diffusion in Epitaxial Fe 2 O 3 Films Quantified Using Buried Isotopic Tracer Layers

Self-diffusion is a fundamental physical process that, in solid materials, is intimately correlated with both microstructure and functional properties. In this work, a universal approach is presented to precisely characterize self-diffusion in ionic solids by isotopically enriching anions and/or cations at specific locations within an epitaxial film stack, and characterize their redistribution at high spatial resolution with atom probe tomography. Nanoscale anion diffusivity is quantified in epitaxial α-Fe 2 O 3 thin films deposited by molecular beam epitaxy with a thin (10 nm) buried layer highly enriched in 18 O. The isotopic sensitivity of the atom probe allows precise measurement of 18 O distribution across the sharp interfaces between this layer and the surrounding Fe 2 O 3 after annealing. Short-circuit anion diffusion through 1D and 2D structural defects in Fe 2 O 3 are also directly visualized in 3D. This versatile approach to study precisely tailored thin film samples at high spatial and mass fidelity will facilitate a deeper understanding of atomic-scale diffusion phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2020

An Experimental Method to Measure Gaseous Diffusivity in Tight and Partially Saturated Porous Media via Continuously Monitored Mass Spectrometry

Detection of radioxenon and radioargon produced by underground nuclear explosions is one of the primary methods by which the Comprehensive Nuclear-Test–Ban Treaty (CTBT) monitors for nuclear activities. However, transport of these noble gases to the surface via barometric pumping is a complex process relying on advective and diffusive processes in a fractured porous medium to bring detectable levels to the surface. To better understand this process, experimental measurements of noble gas and chemical surrogate diffusivity in relevant lithologies are necessary. However, measurement of noble gas diffusivity in tight or partially saturated porous media is challenging due to the transparent nature of noble gases, the lengthy diffusion times, and difficulty maintaining consistent water saturation. Here, the quasi-steady-state Ney–Armistead method is modified to accommodate continuous gas sampling via effusive flow to a mass spectrometer. An analytical solution accounting for the cumulative sampling losses and induced advective flow is then derived. Experimental results appear in good agreement with the proposed theory, suggesting the presence of retained groundwater reduces the effective diffusivity of the gas tracers by 10–1000 times. Finally, by using a mass spectrometer, the method described herein is applicable to a broad range of gas species and porous media.

47 OTHER INSTRUMENTATION↗
DOE OSTI2018

Application of IR Thermography with Thermal Diffusivity Analysis for Detection of Plies Displacement in CFRP Composites

This paper presents an efficient nondestructive testing (NDT) method for detection of plies displacement in carbon fiber reinforced plastic (CFRP) composites using the active thermography technique. To assess the capability of the proposed technique for detection of plies displacement, the CFRP composite specimens with simulated fault were designed and manufactured. The IR thermography measurements were conducted using two-sided experimental arrangement. From recorded sequences of thermal images, the temperature variations versus time plots were extracted to obtain the maximum thermal contrasts. For quantitative interpretation of the results, the thermal diffusivity values for each composite material were determined and related to the fiber volume fraction. The experimental results showed that the thermal diffusivity increases with an increase of fiber volume fraction; further, the values of thermal diffusivity are specimen thickness dependent. The obtained values of thermal diffusivity varied from 1.5 × 10{sup −7} m{sup 2}/s (for 3.2 mm composite with 8.5 vol.% carbon fiber) to 2.6 × 10{sup −7} m{sup 2}/s (for 7.7 mm composite with 34.1 vol.% carbon fiber). On the basis of these results, it was concluded that the active thermography combined with thermal diffusivity analysis can be considered as a reliable NDT technique for detection of plies displacement in CFRP composites.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and chemical disorder enhance point defect diffusion and atomic transport in Ni 3 Al-based γ' phase

The ordered L1 2 γ' Ni 3 Al intermetallic inclusions are routinely used as strengthening constituents in Ni-based superalloys and recent high-entropy alloys. As there are different metallic elements relative to the alloy matrix, the composition of γ' phase inclusions usually suffers some variations. In this work, we studied the elemental partition and its influence on atomic transport properties in a model (NiCo) 3 Al γ' phase with chemical and structural disorder. Combining the Monte Carlo and molecular static techniques, we first determined the elemental distribution in such compositionally-complexed γ' phase. The results suggest that Co tends to segregate, which profoundly influences defect energetics and diffusion properties. By modeling thermally activated diffusion by molecular dynamics, we found that chemical disorder induced by Co can enhance vacancy diffusion while significantly suppress diffusion via interstitial atom migration, as compared to the stoichiometric γ' Ni 3 Al. We further reveal that these observations are closely related to the defect energetics in these systems. Furthermore, our results explain the effects of disorder, long- and short-range orders on the diffusion properties in multicomponent intermetallic alloys, which helps to understand the stability and, thus, γ'-phase-assisted strengthening at different conditions including annealing and irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Atomistic modeling of metal–nonmetal interphase boundary diffusion

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces in composite materials. Some of the most stable orientation relationships between the phases found in this work were previously observed in epitaxy experiments. Here, a non-equilibrium interface can transform to a more stable state by a mechanism that we call interface-induced recrystallization. Diffusion of both Al and Si atoms in stable Al–Si interfaces is surprisingly slow compared with diffusion of both elements in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation of the sluggish interphase boundary diffusion is proposed. Atomic mechanisms of interphase boundary diffusion are similar to those in metallic grain boundaries and are dominated by correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Structural deformation and transformation of θ'-Al 2 Cu precipitate in Al matrix via interfacial diffusion

Metastable θ'-Al 2 Cu precipitates enhance mechanical properties of Al alloy, but gradually transform to θ phase due to diffusion related coarsening at higher temperatures (>200°C). To improve understanding of the phase instability and transformation of θ'-Al 2 Cu, we investigated the interfacial atomic mobility of θ'-Al2Cu precipitate in Al matrix via molecular dynamics (MD). To characterize the interfacial atomic mobility, diffusion properties (activation energy, diffusivity, and jump attempt frequency) with respect to atomic species, interfacial structure, and temperature are calculated using atomic trajectories from MD. For the enhanced accuracy of this analysis, especially at low temperatures, temporal scale of molecular dynamics is significantly extended by employing the parallel replica dynamics. This study, as the first MD investigation on atomic diffusion of θ'-Al 2 Cu in Al matrix, suggests and discusses (i) structural deformation activated at the semi-coherent θ'-Al 2 Cu/Al interfaces, (ii) transformation initiated at the edge of the coherent θ'-Al 2 Cu/Al interface, and (iii) directional dependence of diffusion properties. Overall, these findings are expected to be employed in a larger scale phase-field modeling of precipitate growth, and to contribute to the understanding of phase transformation process and the development of alloys with θ'-phase retained to higher temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A comprehensive computational study of adatom diffusion on the aluminum (1 0 0) surface

The complexity of adatom diffusion on the Al (1 0 0) surface is reflected by the existence of several low-energy non-trivial atomic exchange or vacancy formation mechanisms involving concerted motion of several (3–7) atoms. Interestingly, these mechanisms have energy barriers lower than or comparable to that of the simple (and intuitive) hopping mechanism commonly observed on other surface facets. While prior studies mainly used classical potentials to understand diffusion processes active on Al (1 0 0) surface, we use accurate (and expensive) density functional theory (DFT) computations to estimate barriers associated with nine low-energy and non-trivial adatom diffusion mechanisms. We find that there exist several exchange mechanisms with energy barriers less than or equal to that of the trivial hop mechanism. Furthermore, several of the atomic exchange mechanisms have barriers within 0.2 eV of that of the simple hop, thereby highlighting mechanisms that can be relevant during surface/crystal growth. Our results paint a highly complex picture of the diffusion landscape on Al (1 0 0) and provide insights into how such mechanisms may contribute toward large length- and time-scale surface phenomena. The results presented in this work may also have implications for other fcc metals. Further, we show that some of the commonly used interatomic potentials fail to accurately capture the details of adatom diffusion on Al (1 0 0). The presented benchmark DFT dataset can thus be utilized to parameterize/retrain such potentials.

36 MATERIALS SCIENCE↗