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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Diffusional decay of striations

This paper investigates the amount of decay of growth striations in bulk crystals grown from melts and solutions, due to solid-state diffusion during the cooling of the crystal to room temperature. A model is developed based on the assumption of a sinusoidal variation in the solid composition at the interface of a semiinfinite ingot growing at constant velocity, and the damping behavior of this variation is followed as it moves away from the solid-liquid interface. Numerical results are presented showing that an increase in the diffusivity causes the striations to penetrate deeper into the solid and, consequently causes the distance for 99.9 percent decay to increase. Analytical results are also presented for the decay of striations in an isothermal ingot induced by a sinusoidal fluctuation in the rate of crystal growth.

Gray, R. T.↗
DOE OSTI2022

Spatiotemporal Visualization and Chemical Identification of the Metal Diffusion Layer at the Electrochemical Interface

The diffusion layer created by transition metal dissolution is ubiquitous at the electrochemical solid-liquid interface and plays a key role in determining electrochemical performance. Tracking the spatiotemporal dynamics of the diffusion layer has remained an unresolved challenge. With spatially resolved synchrotron X-ray fluorescence microscopy and micro-X-ray absorption spectroscopy, we demonstrate the in situ visualization and chemical identification of the dynamic diffusion layer near the electrode surface under electrochemical operating conditions. Finally, our method allows for direct mapping of the reactive electrochemical interface and provides insights into engineering the diffusion layer for improving electrochemical performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2000

A Dynamic Model for the Interaction Between an Insoluble Particle and an Advancing Solid/Liquid Interface

Most models that describe the interaction of an insoluble particle with an advancing solid-liquid interface are based on the assumption of steady state. However, as demonstrated by experimental work, the process does not reach steady state until the particle is pushed for a while by the interface. In this work, a dynamic mathematical model was developed. The dynamic model demonstrates that this interaction is essentially non-steady state and that steady state eventually occurs only when solidification is conducted at sub-critical velocities. The model was tested for three systems: aluminum-zirconia particles, succinonitrilepolystyrene particles, and biphenyl-glass particles. The calculated values for critical velocity of the pushing/engulfment transition were in same range with the experimental ones.

Catalina, A. V.↗
NASA NTRS1992

Pulsatile instability in rapid directional solidification - Strongly-nonlinear analysis

In the rapid directional solidification of a dilute binary alloy, analysis reveals that, in addition to the cellular mode of Mullins and Sekerka (1964), there is an oscillatory instability. For the model analyzed by Merchant and Davis (1990), the preferred wavenumber is zero; the mode is one of pulsation. Two strongly nonlinear analyses are performed that describe this pulsatile mode. In the first case, nonequilibrium effects that alter solute rejection at the interface are taken asymptotically small. A nonlinear oscillator equation governs the position of the solid-liquid interface at leading order, and amplitude and phase evolution equations are derived for the uniformly pulsating interface. The analysis provides a uniform description of both subcritical and supercritical bifurcation and the transition between the two. In the second case, nonequilibrium effects that alter solute rejection are taken asymptotically large, and a different nonlinear oscillator equation governs the location of the interface to leading order. A similar analysis allows for the derivation of an amplitude evolution equation for the uniformly pulsating interface. In this case, the bifurcation is always supercritical. The results are used to make predictions about the characteristics of solute bands that would be frozen into the solid.

Merchant, G. J.↗
NASA NTRS1998

Real-Time X-Ray Transmission Microscopy for Fundamental Studies Solidification

High resolution real-time X-ray Transmission Microscopy, XTM, has been applied to obtain information fundamental to solidification of optically opaque metallic systems. We have previously reported the measurement of solute profile in the liquid, phase growth, and detailed solid-liquid interfacial morphology of aluminum based alloys with exposure times less than 2 seconds. Recent advances in XTM furnace design have provided an increase in real-time magnification (during solidification) for the XTM from 4OX to 16OX. The increased magnification has enabled for the first time the XTM imaging of real-time growth of fibers and particles with diameters of 5 micrometers. We have applied this system to study of the kinetics of formation and morphological evolution of secondary fibers and particles in Al-Bi monotectic alloys to observe a previously unreported velocity dependent thermo-capillary depletion mechanism for Bi rich liquid which can penetrate many fiber diameters into the solid-liquid interface. In this talk we will discuss application of the XTM to the study the fundamentals of monotectic and eutectic solidification, the enhancement of XTM data with precise solid liquid interfacial temperature and thermal gradient measurement techniques, and the application of this technology to the study of the fundamentals of solidification in microgravity,

Curreri, Peter A.↗
NASA NTRS1991

Disordering and H-embrittlement of Pb(110) surface using embedded atom method and molecular dynamics

The dynamics and structure of the crystal melt interface are of great importance in crystal growth, melting, and other properties of the solid-liquid interface. The Embedded Atom Method (EAM), a semiempirical method developed by Daw and Baskes for determining the energetics of atoms in a bulk environment, is a useful method in the computer simulation. The EAM functions of PB in conjunction with the MD code are employed to study melting and disordering of the Pb(100) surface. The EAM functions are fitted to the bulk experimental data at zero temperature, and it is not clear if it will behave correctly at higher temperatures. In fact, it is shown that use of a similar type of potential at higher temperatures might result in a negative coefficient of thermal expansion. The primary purpose here is to perform MD simulation combined with the EAM functions of PB to study melting of the Pb(100) surface. This provides an accurate test of the EAM functions at higher temperatures. In particular, we calculate the two dimensional structure factor, the two dimensional distribution function, and density profile as a function of temperature up to the melting point of lead.

Karimi, Majid↗
DOE OSTI2026

MoS 2 Catalysts Selectively Achieve High Yield of Liquid Oxygenate from Direct Conversion of Methane via Hydroxyl Radicals

Directly converting methane (CH 4 ) into liquid oxygenates (e.g., methanol) can circumvent the cost and engineering limits of natural gas transportation and storage. However, oxygenate yields from CH 4 remain low, and sulfur present in natural gas hinders activity in most catalysts. Here, to overcome these barriers, we employ bulk molybdenum disulfide (MoS 2 ), a low-cost, robust catalyst which selectively produces large quantities of liquid oxygenates (>900 µmol/g cat ∙hr) from methane in the presence of hydroxyl (OH • ) radicals produced from dilute hydrogen peroxide (H 2 O 2 ) at 75°C. Under realistic reaction conditions, MoS 2 partially and reversibly adopts a metastable, more electrically conductive phase (1T’) that can only be observed through in situ structural probes. Herein, we elucidate that redox synergy between H 2 O 2 and MoS 2 produces active OH • radical species that selectively transform CH 4 to surface methoxy species at the gas-solid liquid interface, leading to the unitary production of liquid oxygenate at a rate competitive with more costly precious metal catalysts, without additional catalyst preparation steps.

36 MATERIALS SCIENCE↗
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 OSTI2021

A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

Portland cement is the most produced material in the world. The hydration process of cement consists of a group of complex chemical reactions. In order to investigate the mechanism of cement hydration, it is vital to study the hydration of each phase separately. An integrated model is proposed in this paper to simulate the dissolution of alite under different hydrodynamic conditions at microscale, coupling Kinetic Monte Carlo model (KMC), Lattice Boltzmann method (LBM) and diffusion boundary layer (DBL). The dissolution of alite is initialised with KMC. Two Multiple-relaxation-time (MRT) LB models are used to simulate the fluid flow and transport of ions, respectively. For solid-liquid interface, DBL is adapted to calculate the concentration gradient and dissolution flux. The model is validated with experiment from literature. The simulation results show good agreements with the results published in the literature.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Morphological Stability of Faceted Interfaces

The major focus of this investigation is to study the fundamentals of layer spreading mechanisms during growth of doped Ge (a facet forming material), and to determine the conditions for morphological instability of vicinal solid-liquid interfaces. The investigation will also lead to the determination of the effect of dopants on the layer growth kinetics, step free energy, and dopant capture by the advancing ledges. The theoretical treatment of growth of faceted interfaces indicates that the kinetics of a step on a growing vicinal interface considerably depends on its angle of inclination, the melt concentration, and characteristics of flow currents in the melt. The morphological stability of the interface also depends on these parameters, as well as on the density and spreading velocity of the steps. However, the treatment of the instability of the interface by the layer growth mechanism is rather difficult because it requires exact knowledge of the thermal and solutal fields, hydrodynamics of the melt, and supercooling at the interface. The results of recent space experiments of the principal investigator involving directional solidification of faceted Bi-Sn alloys have shown that the morphological stability of various crystallographic orientations is significantly affected by the anistropy in interfacial properties of the faceted alloy in general, and the interface kinetics in particular. These findings have also raised many important and fundamental questions, particularly with respect to the behavior of interfacial steps, which need to be addressed via additional groundbased and microgravity experiments. For the present investigation we will use a novel crystal growth technique which provides axial heat flux close to the solid-liquid boundary. The Axial Heat Processing (AHP) technique allows for precise control and determination of the heat and mass transfer close to the crystallization front, and the establishment of a planar interface over the entire cross-section of the growing crystal.

Abbaschian, Reza↗
NASA NTRS1999

Real-Time Investigation of Solidification of Metal Matrix Composites

Casting of metal matrix composites can develop imperfections either as non- uniform distributions of the reinforcement phases or as outright defects such as porosity. The solidification process itself initiates these problems. To identify or rectify the problems, one must be able to detect and to study how they form. Until, recently this was only possible by experiments that employed transparent metal model organic materials with glass beads to simulate the reinforcing phases. Recent results obtained from a Space Shuttle experiment (using transparent materials) will be used to illustrate the fundamental physics that dictates the final distribution of agglomerates in a casting. We have further extended this real time investigation to aluminum alloys using X-ray microscopy. A variety of interface-particle interactions will be discussed and how they alter the final properties of the composite. A demonstration of how a solid-liquid interface is distorted by nearby voids or particles, particle pushing or engulfment by the interface, formations of wormholes, Aggregation of particles, and particle-induced segregation of alloying elements will be presented.

Kaukler, William↗
DOE OSTI2022

Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses

In recent years, liquid metal dealloying has emerged as a promising material processing method to generate micro- and nanoscale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving the theoretical study incomplete to fully understand the fundamental mechanisms of the liquid metal dealloying process. In this paper, we use theoretical models and phase-field simulations to clarify the kinetics and pattern formation during liquid metal dealloying. Our investigation starts from a theoretical analysis of the 1D dissolution of a binary precursor alloy, which reveals that the 1D dissolution process involves two regimes. In the first regime, due to the low solubility of one of the elements in the melt, it accumulates at the solid-liquid interface, which reduces the dissolution kinetics. In the second regime, the interface kinetics reaches a stationary regime where both elements of the precursor alloy dissolve into the melt. Previous works revealed that in the early dealloying stage, the dealloying front is destabilized by an interfacial spinodal decomposition, which triggers the formation of interconnected ligaments. Here we extend this line of work by proposing a linear stability analysis able to predict the initial length scale of the ligaments formed in the initial stage of the dealloying. Combining this analysis with the 1D dissolution model proposed here enables us to better understand the initial conditions (composition of the precursor alloy and the melt) leading to a planar dissolution without interface destabilization. Finally, we report a strong influence of solid-state diffusion on dealloying. Although the solid-state diffusivity is four to five orders of magnitude smaller than in the liquid phase, it is found to affect both dissolution kinetics and ligament morphologies.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ubiquitous short-range order in multi-principal element alloys

Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the role of short-range order (SRO) on material performance. However, the mechanisms of SRO formation and its precise control remain elusive, limiting the progress of SRO engineering. Here, leveraging advanced additive manufacturing techniques that produce samples with a wide range of cooling rates (up to 10 7 K s –1 ) and an enhanced semi-quantitative electron microscopy method, we characterize SRO in three CoCrNi-based face-centered-cubic (FCC) MPEAs. Surprisingly, irrespective of the processing and thermal treatment history, all samples exhibit similar levels of SRO. Atomistic simulations reveal that during solidification, prevalent local chemical order arises in the liquid-solid interface (solidification front) even under the extreme cooling rate of 10 11 K s –1 . This phenomenon stems from the swift atomic diffusion in the supercooled liquid, which matches or even surpasses the rate of solidification. Therefore, SRO is an inherent characteristic of most FCC MPEAs, insensitive to variations in cooling rates and even annealing treatments typically available in experiments.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Charges on a suspended silicon nitride membrane under a high-energy electron beam

Thin silicon nitride (SiN x ) membranes are widely used in gas and liquid phase transmission electron microscopy (TEM) and as phase plates to enhance imaging contrast. SiN x contains trap sites for both positive and negative charges, which can be manipulated by high-energy electron irradiation, external potential biasing, or light exposure. Charge accumulation on the membrane can significantly affect in situ TEM processes, including chemical and electrochemical reactions, nanoparticle dynamics, and catalytic activity, or introduce unwanted phase shifts when used as a phase plate. Here, in this study, charge accumulation on suspended SiN x membranes was investigated using off-axis electron holography combined with model-free charge analysis, supported by custom finite element analysis (FEA) simulations. An average residual positive charge density of approximately 2.8 × 10 −4 C m −2 was measured. Localized and stable regions of both positive and negative charges were identified on the membrane. The global positive and localized positive/negative charges give rise to strong electric fields and electroosmotic slip velocities at the membrane surface, which are sufficient to induce non-Brownian particle behavior and directional fluid flow, offering a physical explanation for previously observed anomalies in particle dynamics, nucleation, and growth during gas and liquid phase TEM experiments. These results provide a benchmark for understanding charge behavior at SiNx interfaces in gas and liquid phase TEM. Furthermore, the FEA simulations establish a framework for future investigations into charge distribution, electrostatic potentials, and electrical double layers at solid–liquid interfaces, particularly in complex geometries and chemically dynamic environments.

Suspended silicon↗
NASA NTRS1990

Natural melting within a spherical shell

Fundamental heat transfer experiments were performed on the melting of a phase change medium in a spherical shell. Free expansion of the medium into a void space within the sphere was permitted. A step function temperature jump on the outer shell wall was imposed and the timewise evolution of the melting process and the position of the solid-liquid interface was photographically recorded. Numerical integration of the interface position data yielded information about the melted mass and the energy of melting. It was found that the rate of melting and the heat transfer were significantly affected by the movement of the solid medium to the base of the sphere due to gravity. The energy transfer associated with melting was substantially higher than that predicted by the conduction model. Furthermore, the radio of the measured values of sensible energy in the liquid melt to the energy of melting were nearly proportional to the Stefan number. The experimental results are in agreement with a theory set forth in an earlier paper.

Bahrami, Parviz A.↗
NASA NTRS2019

Intern Designed Modules for Conducting Potential Microgravity Solidification Experiments Aboard the International Space Station

MMaJIC (Microgravity Materials Joining Investigation Chamber) is a modular experiment chamber for performing materials science investigations. MMaJIC was initially designed to provide a controlled and sealed test environment to accommodate a wide variety of soldering and brazing experiments. However, its modular cartridge design is well suited to easily conduct any number and variety of science experiments. SoLIDD (Solid Liquid Interface Directional Device) is an apparatus for conducting directional solidification experiments with low melting temperature alloys. It has capability for varying the sample’s temperature gradient and growth velocity thus ensuring microstructural development under controlled conditions. ICED-T (Interface Control Experiment with Directional Translation) is an apparatus that conducts directional solidification experiments of transparent materials such that direct observation/recording of the advancing solid/liquid interface can be made. Currently, it is a functional breadboard that consists of the components mounted to a surface that allows the sample to be placed in an upright position. Orientation of the experiment (solid on the bottom, liquid on top) is important during testing ground samples to maintain stability. Ultimately, the goal of MMaJIC, SoLIDD and ICED-T is to conduct successful ground tests and then be re-configured for eventual use by aboard the ISS.

McElderry, Justin↗
NASA NTRS1999

Effect of Interface Shape and Magnetic Field on the Microstructure of Bulk Ge:Ga

Thermal and compositional gradients induced during the growth process contribute significantly to the development of defects in the solidified boule. Thermal gradients and the solid-liquid interface shape can be greatly effected by ampoule material. Compositional gradients are strongly influenced by interface curvature and convective flow in the liquid. Results of this investigation illustrate the combined influences of interface shape and convective fluid flow. An applied magnetic field was used to reduce the effects of convective fluid flow in the electrically conductive melt during directional solidification. Several 8 mm diameter boules of Ga-doped Ge were grown at different field strengths, up to 5 Tesla, in four different ampoule materials. Compositional profiles indicate mass transfer conditions ranged from completely mixed to diffusion controlled. The influence of convection in the melt on the developing crystal microstructure and defect density was investigated as a function of field strength and ampoule material. Chemical etching and electron backscattered electron diffraction were used to map the crystal structure of each boule along the center plane. Dislocation etch pit densities were measured for each boule. Results show the influence of magnetic field strength and ampoule material on overall crystal quality.

Cobb, S. D.↗