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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

A numerical treatment of geodynamic viscous flow problems involving the advection of material interfaces

Effective numerical treatment of multicomponent viscous flow problems involving the advection of sharp interfaces between materials of differing physical properties requires correction techniques to prevent spurious diffusion and dispersion. We develop a particular algorithm, based on modern shock-capture techniques, employing a two-step nonlinear method. The first step involves the global application of a high-order upwind scheme to a hyperbolic advection equation used to model the distribution of distinct material components in a flow field. The second step is corrective and involves the application of a global filter designed to remove dispersion errors that result from the advection of discontinuities (e.g., material interfaces) by high-order, minimally dissipative schemes. The filter introduces no additional diffusion error. Nonuniform viscosity across a material interface is allowed for by the implementation of a compositionally weighted-inverse interface viscosity scheme. The combined method approaches the optimal accuracy of modern shock-capture techniques with a minimal increase in computational time and memory. A key advantage of this method is its simplicity to incorporate into preexisting codes be they finite difference, element, or volume of two or three dimensions.

Lenardic, A.↗
DOE OSTI2020

A model for discrete fracture-clay rock interaction incorporating electrostatic effects on transport

Abstract A model based on the code CrunchClay is presented for a fracture-clay matrix system that takes electrostatic effects on transport into account. The electrostatic effects on transport include those associated with the development of a diffusion potential as captured by the Nernst-Planck equation, and the formation of a diffuse layer bordering negatively charged clay particles within which partial anion exclusion occurs. The model is based on a dual continuum formulation that accounts for diffuse layer and bulk water pore space, providing a more flexible framework than is found in the classical mean electrostatic potential models. The diffuse layer model is obtained by volume averaging ion concentrations in the Poisson-Boltzmann equation, but also includes the treatment of longitudinal transport within this continuum. The calculation of transport within the bulk and diffuse layer porosity is based on a new formulation for the Nernst-Planck equation that considers averaging of diffusion coefficients and accumulation factors at grid cell interfaces. Equations for function residuals and the associated Jacobian matrix are presented such that the system of nonlinear differential-algebraic equations can be solved with Newton’s method. As an example, we consider a 2D system with a single discrete fracture within which flow and advective transport occurs that is coupled to diffusion in the clay-rich matrix. The simulation results demonstrate the lack of retardation for anions (e.g., 36 Cl − ) of the contaminant plume within the fracture flow system because they are largely excluded from the charged clay rock, while the migration of cations (e.g., 90 Sr ++ ) is more strongly attenuated. The diffusive loss of divalent cations in particular from the fracture is accentuated by their accumulation in the diffuse layer within the clay-rich matrix.

58 GEOSCIENCES↗
DOE OSTI2021

Working Principle of an Ionic Liquid Interlayer During Pressureless Lithium Stripping on Li 6.25 Al 0.25 La 3 Zr 2 O 12 (LLZO) Garnet‐Type Solid Electrolyte

Abstract Solid‐state‐batteries employing lithium metal anodes promise high theoretical energy and power densities. However, morphological instability occurring at the lithium/solid–electrolyte interface when stripping and plating lithium during cell cycling needs to be mitigated. Vacancy diffusion in lithium metal is not sufficiently fast to prevent pore formation at the interface above a certain current density during stripping. Applied pressure of several MPa can prevent pore formation, but this is not conducive to practical application. This work investigates the concept of ionic liquids as “self‐adjusting” interlayers to compensate morphological changes of the lithium anode while avoiding the use of external pressure. A clear improvement of the lithium dissolution process is observed as it is possible to continuously strip more than 70 μm lithium (i. e., 15 mAh cm −2 charge) without the need for external pressure during assembly and electrochemical testing of the system. The impedance of the investigated electrodes is analyzed in detail, and contributions of the different interfaces are evaluated. The conclusions are corroborated with morphology studies using cryo‐FIB‐SEM and chemical analysis using XPS. This improves the understanding of the impedance response and lithium stripping in electrodes employing liquid interlayers, acting as a stepping‐stone for future optimization.

Fuchs, Till↗
DOE OSTI2021

A FETI approach to domain decomposition for meshfree discretizations of nonlocal problems

We propose a domain decomposition method for the efficient simulation of nonlocal problems. Our approach is based on a multi-domain formulation of a nonlocal diffusion problem where the subdomains share “nonlocal” interfaces of the size of the nonlocal horizon. This system of nonlocal equations is first rewritten in terms of minimization of a nonlocal energy, then discretized with a meshfree approximation and finally solved via a Lagrange multiplier approach in a way that resembles the finite element tearing and interconnect method. Specifically, we propose a distributed projected gradient algorithm for the solution of the Lagrange multiplier system, whose unknowns determine the nonlocal interface conditions between subdomains. Several two-dimensional numerical tests on problems as large as 191 million unknowns illustrate the strong and the weak scalability of our algorithm, which outperforms the standard approach to the distributed numerical solution of the problem. Finally, this work is the first rigorous numerical study in a two-dimensional multi-domain setting for nonlocal operators with finite horizon and, as such, it is a fundamental step towards increasing the use of nonlocal models in large scale simulations.

42 ENGINEERING↗
DOE OSTI2023

Temperature-Dependent Morphological Evolution during Corrosion of the Ni-20Cr Alloy in Molten Salt Revealed by Multiscale Imaging

Understanding the mechanisms leading to the degradation of alloys in molten salts at elevated temperatures is significant for developing several key energy generation and storage technologies, including concentrated solar and next-generation nuclear power plants. Specifically, the fundamental mechanisms of different types of corrosion leading to various morphological evolution characteristics for changing reaction conditions between the molten salt and alloy remain unclear. Here, in this work, the three-dimensional (3D) morphological evolution of Ni–20Cr in KCl–MgCl 2 is studied at 600 °C by combining in situ synchrotron X-ray and electron microscopy techniques. By further comparing different morphology evolution characteristics in the temperature range of 500–800 °C, the relative rates between diffusion and reaction at the salt–metal interface lead to different morphological evolution pathways, including intergranular corrosion and percolation dealloying. In this work, the temperature-dependent mechanisms of the interactions between metals and molten salts are discussed, providing insights for predicting molten salt corrosion in real-world applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Impact of metal diffusion, lattice distortions, native defects, and ambient on dielectric breakdown in Ni–Ga 2 O 3 Schottky diodes

Ga 2 O 3 unipolar devices are of high interest due to their ~8 MV/cm predicted breakdown fields, which have not yet been achieved due to premature device failure. Pre- and post-failure defect analysis of Ni–Ga 2 O 3 Schottky diodes in ultrahigh vacuum (UHV) and air were performed using depth-resolved cathodoluminescence, high angle annular dark field scanning transmission electron microscopy, and energy dispersive x-ray analysis to understand the physical mechanisms that precede premature breakdown. The breakdown voltage in UHV was dramatically reduced by nearly 40% compared with the breakdown in air. This reduction in the breakdown voltage correlated with post-breakdown differences in Ni distribution, indicating that the coordination and bonding of Ni contribute strongly to electrical behavior in Ni–Ga 2 O 3 Schottky diodes. Breakdown studies in UHV revealed that Ni diffuses away more from the metal–semiconductor interface than with air breakdown, where Ni localizes more near the interface, indicative of the preferential formation of a Ni oxide under O-poor conditions. These measurements also identified the formation of divacancy-interstitial complexes and their characteristic luminescence signature ~150 nm from the interface, the densities of which correlated with breakdown fields. These findings show that electric-field-induced degradation occurs via the rearrangement of native point defects, which act as an additional precursor to device failure. Macroscopically, they show the impact of both vacuum conditions and metal reactivity on Ga 2 O 3 device fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Importance of a Moving Boundary Approach for Modeling the SEI Layer Growth to Predict Capacity Fade

One of the contributing factors to the aging of lithium-ion batteries is the growth of the solid-electrolyte interphase (SEI) layer. The growth of the SEI layer leads to the irreversible loss of lithium available for cycling and increases the resistance of the battery. Physics-based models in literature model the kinetically limited or solvent diffusion-limited growth. In such models, the interface resistance is a constant, and the contribution to the overpotential of the intercalation reaction from the SEI layer is considered to be ohmic. In this study, we propose a model that describes the growth of the SEI layer on the electrode surface as a moving interface. The transport of lithium ions and the solvent in the electrolyte are affected by this moving interface. The equations that govern the species transport and the potential drop across the SEI layer are derived from dilute solution theory and solved by transforming the coordinates of the moving boundary. The ion transport induces changes in the conductivity across the SEI layer, which affects the potential drop that arises due to its growth. The effects of this potential on capacity fade are studied over cycling the battery.

25 ENERGY STORAGE↗
NASA NTRS1982

Surface effects in high voltage silicon solar cells

The surface of low-resistivity silicon solar cells appears to be a major source of dark diffusion current. This region, consisting of the interface and the adjacent heavily doped layer, therefore, prevents attainment of the high open-circuit voltages expected from these cells. This paper describes the experimental effort carried out to reduce the various contributions of dark current from the surface. Analysis of results from this effort points to means of improving cell voltages by changing processing and structures.

Meulenberg, A.↗
NASA NTRS1985

Pattern selection in a boundary-layer model of dendritic growth in the presence of impurities

Presently analyzed, in the context of a boundary-layer model, is the problem of pattern selection in dendritic growth in a situation where impurities are present in the undercooled liquid. It is found that the tip-velocity selection criterion that has been proposed recently for the geometrical model and the boundary-layer model of a pure substance can be extended, in a nontrivial way, to this more complex situation where two coupled diffusion fields (temperature and solute) determine the interface dynamics. This model predicts a sharp enhancement of tip velocity in good qualitative agreement with experiment. This agreement is consistent with the conjecture that a solvability condition can be used to determine the operating point of the dendrite in the full nonlocal problem.

Karma, A.↗
NASA NTRS1984

NSC 800, 8-bit CMOS microprocessor

The NSC 800 is an 8-bit CMOS microprocessor manufactured by National Semiconductor Corp., Santa Clara, California. The 8-bit microprocessor chip with 40-pad pin-terminals has eight address buffers (A8-A15), eight data address -- I/O buffers (AD(sub 0)-AD(sub 7)), six interrupt controls and sixteen timing controls with a chip clock generator and an 8-bit dynamic RAM refresh circuit. The 22 internal registers have the capability of addressing 64K bytes of memory and 256 I/O devices. The chip is fabricated on N-type (100) silicon using self-aligned polysilicon gates and local oxidation process technology. The chip interconnect consists of four levels: Aluminum, Polysi 2, Polysi 1, and P(+) and N(+) diffusions. The four levels, except for contact interface, are isolated by interlevel oxide. The chip is packaged in a 40-pin dual-in-line (DIP), side brazed, hermetically sealed, ceramic package with a metal lid. The operating voltage for the device is 5 V. It is available in three operating temperature ranges: 0 to +70 C, -40 to +85 C, and -55 to +125 C. Two devices were submitted for product evaluation by F. Stott, MTS, JPL Microprocessor Specialist. The devices were pencil-marked and photographed for identification.

Suszko, S. F.↗
NASA NTRS1992

Variable Property Flow in Rectangular Ducts with Repeated Rectangular Rib Roughness

PHOENICS was used to simulate turbulent flow of supercritical hydrogen through asymmetrically heated rectangular ducts with one side rib-roughened, in order to provide design data for active cooling systems of hypersonic aircraft where the hydrogen fuel is used as coolant. Variable property and conjugate heat transfer effects were considered. The computations using PHOENICS required provision of property sub-routines for supercritical hydrogen, a low-Reynolds number form of the k-epsilon turbulence model, a rough-wall wall function and a procedure for calculating proper diffusion coefficients at the fluid-solid interface. The effect of each design variable such as width and height of duct and wall thickness, on pressure drop and maximum wall temperature was investigated. PHOENICS version 1.4 was used on an IBM 3090 computer.

Youn, B.↗
NASA NTRS1997

Adsorption and solvation of ethanol at the water liquid-vapor interface: a molecular dynamics study

The free energy profiles of methanol and ethanol at the water liquid-vapor interface at 310K were calculated using molecular dynamics computer simulations. Both alcohols exhibit a pronounced free energy minimum at the interface and, therefore, have positive adsorption at this interface. The surface excess was computed from the Gibbs adsorption isotherm and was found to be in good agreement with experimental results. Neither compound exhibits a free energy barrier between the bulk and the surface adsorbed state. Scattering calculations of ethanol molecules from a gas phase thermal distribution indicate that the mass accommodation coefficient is 0.98, and the molecules become thermalized within 10 ps of striking the interface. It was determined that the formation of the solvation structure around the ethanol molecule at the interface is not the rate-determining step in its uptake into water droplets. The motion of an ethanol molecule in a water lamella was followed for 30 ns. The time evolution of the probability distribution of finding an ethanol molecule that was initially located at the interface is very well described by the diffusion equation on the free energy surface.

NASA Discipline Exobiology↗
NASA NTRS2024

Offset-Stoichiometric Reflowable Composite Bonding Method with Adhesive for Mitigating Strict Faying Surface Tolerances

Inherent susceptibility of adhesive bonds to miniscule quantities of contamination can cause undetectable weakened bonds. For this reason, the Federal Aviation Administration (FAA) places strict regulations on adhesively bonded joints in primary aircraft structures. To meet certification requirements aircraft manufactures resort to redundant load paths in the form of fasteners which inherently add weight to the structure and increase manufacturing time. In prior work, a secondary bonding technique called AERoBOND was developed, which utilized off-stoichiometric epoxymatrix resins to facilitate reflow and diffusion of the resin within the joint interface during a secondary bonding/cure process, thus achieving a bond similar to a co-cured joint. However, the AERoBOND process required tight spatial tolerances between the two parts being joined. This study examined the utilization of conventional adhesive with the AERoBOND method to act as a filler in the joint line, effectively reducing the need for tight tolerances on the joining parts and serving as a flexible alternative for existing manufacturing processes. Ultrasonic inspection, optical microscopy, and ASTM International standard tests were performed to analyze the joints for defects and to quantify the mode-I and mode-II interlaminar fracture toughness and short beam strength of the proposed methodology with varying manufacturing parameters. The comprehensive results indicate that the AERoBOND+ method with and without surface preparation performs comparably to co-cured and conventional, adhesively bonded joints when secondary cured in an autoclave with 791 kPa of pressure. As an example, the AERoBOND+ panel without surface preparation bonded with 791 kPa of pressure (referred to as AB+3 throughout paper) had a mode-I fracture toughness (G Ic ) of 0.643 kJ/m 2 and a mode-II fracture toughness (G IIc ) of 4.000 kJ/m 2 in the non-precracked condition and 4.218 kJ/m 2 in the precracked condition at the adhesive-to-prepreg interface. These results were 96%, 142%, and 217%, respectively, of a co-cured baseline panel (referred to as C1 throughout paper).

Composites↗
DOE OSTI2021

Hydro-chemo-mechanical phase field formulation for corrosion induced cracking in reinforced concrete

Steel corrosion induced cracking in reinforced concrete structures is often caused by volumetric straining at the steel-concrete interface. This volumetric strain is mainly controlled by the rate of generation of corrosion product, which depends on the diffusion of Cl{sup −} and dissolved O{sub 2} as well as the chemical reaction at the steel-concrete interface. While many numerical modeling techniques have been proposed to tackle this complex phenomenon, most have been limited to using staggered solution schemes, where the diffusion, chemical reaction, mechanical strain, and crack fields are solved for separately. Unfortunately, such approaches introduce numerical errors that can lead to unrealistic predictions. Therefore, a coupled solution, is needed to remove the formulation induced errors and understand this complex phenomenon. To provide a unifying solution framework for corrosion induced cracking in reinforced concrete, a phase field formulation is presented and implemented with FEM algorithms. The governing equations are derived from the system's free energy and Fick's law of diffusion. The proposed formulation was first validated in 1D by comparing the modeling results with the semi-analytical solution approximated via Laurent series to avoid singularities in the complex domain. 2D plane strain solutions to the embedded rebar undergoing corrosion induced cracking with pre-cracks are also presented and compared with the approximated solutions from linear elastic fracture mechanics theory (LEFM). The modeling of crack propagation enabled by the proposed formulation is also presented along with parametric studies to reveal the roles of the fracture toughness and permeability of the concrete on the corrosion induced cracking. A case study was also conducted on H-pile steel with concrete jackets to demonstrate the feasibility of modeling corrosion induced fracture in reinforced concrete structures with complex steel-concrete interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2025

First-principles investigation of cerium and neodymium diffusion in BCC chromium and vanadium via vacancy-mediated transport

Lanthanide transport plays a crucial role in the performance and longevity of metallic nuclear fuels. This study examines the diffusion behavior of Ce and Nd—two major fission products—in body-centered cubic (BCC) Cr and V, which are potential liner or coating materials for mitigating fuel-cladding chemical interactions (FCCI). Using density functional theory (DFT) calculations and self-consistent mean-field (SCMF) analysis, the vacancy-mediated diffusion coefficients are evaluated. Our findings reveal that Ce and Nd act as oversized solutes and are strongly bound to vacancies in BCC Cr and V, with diffusivities in Cr significantly lower than in V and in hexagonal closed-packed (HCP) Zr, as investigated in our previous work. The activation energies for Ce and Nd diffusion are 3.39 and 3.32 eV, respectively, in BCC Cr, and 2.56 and 2.33 eV, respectively, in BCC V. Analysis of vacancy drag and partial diffusion coefficient ratios indicates a strong tendency for lanthanide enrichment at vacancy sinks in BCC Cr, and to a lesser extent in BCC V, with this effect persisting up to the melting point in Cr and remaining substantial for Nd in V at high temperatures. Under irradiation, the increase in vacancy concentration is expected to enhance lanthanide transport, potentially accelerating interactions at liner-cladding interfaces. Although BCC Cr exhibits relatively low lanthanide diffusivities under equilibrium conditions, the expected segregation tendencies under irradiation suggest that Zr liners may be a more favorable option. Further investigations using rate theory, cluster dynamics, and phase-field modeling are required to quantitatively assess the performance of these materials in reactor environments.

36 - MATERIALS SCIENCE↗
DOE OSTI2020

Weak scaling of the contact distance between two fluctuating interfaces with system size

A pair of flat parallel surfaces, each freely diffusing along the direction of their separation, will eventually come into contact. If the shapes of these surfaces also fluctuate, then contact will occur when their centers-of-mass remain separated by a nonzero distance ℓ. An example of such a situation is the motion of interfaces between two phases at conditions of thermodynamic coexistence, and in particular the annihilation of domain wall pairs under periodic boundary conditions. Here we present a general approach to calculate the probability distribution of the contact distance ℓ and determine how its most likely value ℓ* depends on the surfaces' lateral size L. Using the Edward-Wilkinson equation as a model for interfaces, we demonstrate that ℓ* scales weakly with system size, i.e., the dependence of ℓ* on L for both (1+1)- and (2+1)-dimensional interfaces is such that lim L→∞ (ℓ*/L) = 0. In particular, for (2+1)-dimensional interfaces ℓ* is an algebraic function of logL, a result that is confirmed by computer simulations of slab-shaped domains formed under periodic boundary conditions. Overall, this weak scaling implies that such domains remain topologically intact until ℓ becomes very small compared to the lateral size of the interface, contradicting expectations from equilibrium thermodynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1996

The Implementation and Evaluation of the Emergency Response Dose Assessment System (ERDAS) at Cape Canaveral Air Station/Kennedy Space Center

The Emergency Response Dose Assessment System (ERDAS) is a system which combines the mesoscale meteorological prediction model RAMS with the diffusion models REEDM and HYPACT. Operators use a graphical user interface to run the models for emergency response and toxic hazard planning at CCAS/KCS. The Applied Meteorology Unit has been evaluating the ERDAS meteorological and diffusion models and obtained the following results: (1) RAMS adequately predicts the occurrence of the daily sea breeze during non-cloudy conditions for several cases. (2) RAMS shows a tendency to predict the sea breeze to occur slightly earlier and to move it further inland than observed. The sea breeze predictions could most likely be improved by better parameterizing the soil moisture and/or sea surface temperatures. (3) The HYPACT/REEDM/RAMS models accurately predict launch plume locations when RAMS winds are accurate and when the correct plume layer is modeled. (4) HYPACT does not adequately handle plume buoyancy for heated plumes since all plumes are presently treated as passive tracers. Enhancements should be incorporated into the ERDAS as it moves toward being a fully operational system and as computer workstations continue to increase in power and decrease in cost. These enhancements include the following: activate RAMS moisture physics; use finer RAMS grid resolution; add RAMS input parameters (e.g. soil moisture, radar, and/or satellite data); automate data quality control; implement four-dimensional data assimilation; modify HYPACT plume rise and deposition physics; and add cumulative dosage calculations in HYPACT.

Evans, Randolph J.↗
NASA NTRS1989

Analysis of models for two solution crystal growth problems

Two diffusive solution crystal growth models are considered which are characterized by two phases separated by an interface, a lack of convective mixing in either phase, and the presence of diffusion components differing widely in diffusivity. The first model describes precipitant-driven solution crystal growth and the second model describes a hanging drop evaporation problem. It is shown that for certain proteins sharp concentration gradients may develop in the drop during evaporation, while under the same conditions the concentrations of other proteins remain uniform.

Fehribach, Joseph D.↗