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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1980

Liquid-phase electroepitaxy - Dopant segregation

A theoretical model is presented which accounts for the dopant segregation in liquid-phase electroepitaxy in terms of dopant transport in the liquid phase (by electromigration and diffusion), the growth velocity, and the Peltier effect at the substrate-solution interface. The contribution of dopant electromigration to the magnitude of the effective segregation coefficient is dominant in the absence of convection; the contribution of the Peltier effect becomes significant only in the presence of pronounced convection. Quantitative expressions which relate the segregation coefficient to the growth parameters also permit the determination of the diffusion constant and electromigration mobility of the dopant in the liquid phase. The model was found to be in good agreement with the measured segregation characteristics of Sn in the electroepitaxial growth of GaAs from Ga-As solutions. For Sn in Ga-As solution at 900 C the diffusion constant was found to be 4 x 10 to the -5 sq cm/s and the electromigration velocity (toward the substrate with a positive polarity 2 x 10 to the -5 cm/s current density of 10 A/sq cm.

Lagowski, J.↗
DOE OSTI2024

Diffusion-Limited Kinetics in Reactive Systems

A proper representation of chemical kinetics is vital to understanding, modeling, and optimizing many important chemical processes. In liquid and surface phases, where diffusion is slow, the rate at which the reactants diffuse together limits the overall rate of many elementary reactions. Commonly, the textbook Smoluchowski theory is utilized to estimate effective rate coefficients in the liquid phase. On surfaces, modelers commonly resort to much more complex and expensive Kinetic Monte Carlo (KMC) simulations. Here, in this study, we extend the Smoluchowski model to allow the diffusing species to undergo chemical reactions and derive analytical formulas for the diffusion-limited rate coefficients for 3D, 2D, and 2D/3D interface cases. With these equations, we are able to demonstrate that when species react faster than they diffuse they can react orders of magnitude faster than predicted by Smoluchowski theory, through what we term “the reactive transport effect”. We validate the derived steady-state equations against particle Monte Carlo (PMC) simulations, KMC simulations, and non-steady-state solutions. Furthermore, using PMC and KMC simulations, we propose corrections that agree with all limits and the computed data for the 2D and 2D/3D interface steady-state equations, accounting for unique limitations in the associated derived equations. Additionally, we derive equations to handle couplings between diffusion-limited rate coefficients in reaction networks. We believe these equations should make it possible to run much more accurate mean-field simulations of liquids, surfaces, and liquid–surface interfaces accounting for diffusion limitations and the reactive transport effect.

Johnson, Matthew Sean↗
DOE OSTI2021

Defect-Driven Oxide Transformations and the Electrochemical Interphase

The redox reaction pathway is crucial to the sustainable production of the fuels and chemicals required for a carbon-neutral society. Our society is becoming increasingly dependent on devices using batteries and electrolyzers, all of which rely on a series of redox reactions. The overall properties of oxide materials make them very well suited for such electrochemical and catalytic applications due to their associated cationic redox properties and the static site-adsorbate interactions. As these technologies have matured, it has become apparent that defect-driven redox reactions, defect-coupled diffusion, and structural transformations that are both time- and rate-dependent are also critical materials processes. This change in focus, considering not only redox properties but also more complex, dynamic behaviors, represents a new research frontier in the molecular sciences as they are strongly linked to device operation and degradation and lie at the heart of various phenomena that take place at electrochemical interfaces. Fundamental studies of the structural, electronic, and chemical transformation mechanisms are key to the advancement of materials and technological innovations that could be implemented in various electrochemical systems. In this Account, we focus on recent studies and advances in characterizing and understanding the dynamic redox evolution and structural transformations that take place in model perovskites and layered oxides under reactive conditions and correlate them with degradation mechanisms and operations in electrolyzers and batteries. We show that the dynamic evolution of oxygen vacancies and cationic migration in the surface or bulk occurs at the solid-liquid interface, using a combination of different synchrotron-based Xray spectroscopies and scattering probes. Detailed redox-structure-reactivity correlation studies show how defects and diffusion processes can be tailored to drive various physical and chemical transformations in electrolyzers and batteries. We also highlight a strong correlation between oxygen redox reactivity and structural reorganization in both model thin films and particles, helping to bridge the gap between fundamental studies of the reaction mechanism and device applications. Finally, on the basis of these findings, we discuss strategies to probe and tune the redox reactivity and structural stability of the redox-active oxide interphase toward devising efficient pathways for energy and chemical harvesting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Interfacial Atomistic Mechanisms of Lithium Metal Stripping and Plating in Solid–State Batteries

All-solid-state batteries based on a Li metal anode represent a promising next-generation energy storage system, but are currently limited by low current density and short cycle life. Further research to improve the Li metal anode is impeded by the lack of understanding in its failure mechanisms at lithium–solid interfaces, in particular, the fundamental atomistic processes responsible for interface failure. Here, using large-scale molecular dynamics simulations, the first atomistic modeling study of lithium stripping and plating on a solid electrolyte is performed by explicitly considering key fundamental atomistic processes and interface atomistic structures. In the simulations, the interface failure initiated with the formation of nano-sized pores, and how interface structures, lithium diffusion, adhesion energy, and applied pressure affect interface failure during Li cycling are observed. By systematically varying the parameters of solid-state lithium cells in the simulations, the parameter space of applied pressures and interfacial adhesion energies that inhibit interface failure during cycling are mapped to guide selection of solid-state cells. Furthermore, this study establishes the atomistic modeling for Li stripping and plating, and predicts optimal solid interfaces and new strategies for the future research and development of solid-state Li-metal batteries.

25 ENERGY STORAGE↗
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 OSTI2026

SAM Code Enhancements for Fission Product Tracking of Noble Gases and Metals in MSRs

This report documents fiscal year 2026 enhancements to the System Analysis Module (SAM) for modeling fission product transport in liquid-fueled molten salt reactors (MSRs). The work advances three principal areas: noble gas transport, noble metal deposition, and user interface improvements. The noble gas transport capability integrates drift-flux gas transport, Henry’s law two-film interphase mass transfer with pressure-based nucleation suppression, Knudsen-regime pore diffusion into porous graphite with a conjugate salt-graphite interface constraint, built-in material properties, five Sherwood-number mass transfer correlations including three derived from high-fidelity NekRS simulations, and xenon-135 reactivity feedback through SAM’s point-kinetics model. This work also presents a comprehensive verification test suite, including new analytically verified cases for pressure-dependent onset of interphase gas transfer in a stagnant vertical pipe, a postulated FLiBe-graphite Xe extraction permeator, a gravity riser with a fission-product source, and a descending pipe with gas redissolution driven by hydrostatic pressure. A machine learning framework for bubble rise velocity prediction in molten salt systems is developed and benchmarked on molten-salt and diverse aqueous bubble datasets. The best-performing fine-tuned transfer-learning networks achieve an 82% reduction in RMSE relative to the Clift correlation, and is implemented directly in SAM. The noble metal transport capability is developed, including a liquid-wall deposition model and a gas-surface flotation mechanism that transfers insoluble particles entrained by sparging gas to wetted structures. Verification tests and demonstration cases cover the surface deposition, flotation efflux, and flotation shedding. Finally, a new [SpeciesTransport] input structure replaces positional global vectors with selfcontained, order-independent, named species blocks, simplifies the specification of multiphase species and decay chains, and remains fully compatible with existing SAM input files. Together, these developments improve the physical fidelity, verification basis, and usability of SAM for system-level analyses of fissionproduct behavior in MSRs.

Mui, Travis (ORCID:0000000303736470)↗
NASA NTRS1980

Electroepitaxy of multicomponent systems - Ternary and quarternary compounds

A theoretical model is presented which accounts for the electroepitaxial growth kinetics and composition of multicomponent compounds in terms of mass transport in the liquid and phase diagram relationships. The mass transport in the interface is dominated by electromigration in the absence of convection and by diffusion in the presence of convection. The composition of the solid is controlled by the Peltier effect at the growth interface and by the diffusion and mobility constants of the solute components and the growth velocity (current density). Thus, for a given solution composition, the composition of the solid can be varied by varying the current density. For a given current density the composition remains constant even in the case of relatively thick epitaxial layers. All aspects of the model were found to be in good agreement with the growth and composition characteristics of Ga/x-1/Al/x/As layers.

Bryskiewicz, T.↗
NASA NTRS1989

Finite element modeling of frictionally restrained composite interfaces

The use of special interface finite elements to model frictional restraint in composite interfaces is described. These elements simulate Coulomb friction at the interface, and are incorporated into a standard finite element analysis of a two-dimensional isolated fiber pullout test. Various interfacial characteristics, such as the distribution of stresses at the interface, the extent of slip and delamination, load diffusion from fiber to matrix, and the amount of fiber extraction or depression are studied for different friction coefficients. The results are compared to those obtained analytically using a singular integral equation approach, and those obtained by assuming a constant interface shear strength. The usefulness of these elements in micromechanical modeling of fiber-reinforced composite materials is highlighted.

Ballarini, Roberto↗
DOE OSTI2020

Nonoverlapping Localized Exponential Time Differencing Methods for Diffusion Problems

In this paper, we propose nonoverlapping localized exponential time differencing (ETD) methods for diffusion problems. The model time-dependent diffusion equation is first reformulated on subdomains based on the nonoverlapping domain decomposition, in which Neumann boundary conditions are imposed on the interfaces for the subdomain problems and Dirichlet type conditions are enforced to form a space-time interface problem. After spatial discretization by standard central finite differences and temporal integration with the first or second order ETD methods, the fully discrete interface problem is obtained. Such an interface problem is then solved iteratively either at each time step or over the whole time interval: the former involves the solution of stationary problems in each subdomain at each iteration while the latter involves the solution of time-dependent subdomain problems at each iteration. For both approaches, we prove that localized ETD solutions conserve mass exactly and converge in time to the exact space semidiscrete solution. Numerical experiments in two dimensions are also presented to illustrate the performance of the proposed methods.

Mass conservation↗
DOE OSTI2026

Thermodynamic Control of Interface Directs MnO 2 Nucleation Chemistry for Dense and Conformal Electrodeposition

Manganese dioxide (MnO 2 ) is widely recognized as a promising material for high-energy-density energy storage systems due to its broad applicability and facile electrodeposition. However, achieving uniform, thin, and high-mass-loading MnO 2 coatings on high-surface-area electrodes remains a significant challenge. Conventional electrodeposition methods typically yield nonuniform, thick layers with poor conductivity and limited material utilization, restricting their practical use. Here, we uncover a thermodynamically engineered vanadyl/pervanadyl (VO 2+ /VO 2 + ) interface that fundamentally reshapes MnO 2 electrodeposition chemistry, enabling highly uniform and dense coatings. Here, combining in situ AFM measurement, Classical Nucleation Theory, and Johnson–Mehl–Avrami–Kolmogorov modeling, we show that this interface reduces early-stage detectable MnO 2 island size by 35-fold and shifts the MnO 2 growth from diffusion-limited to reaction-limited progressive nucleation. This thermodynamically controlled interface yields highly dense and conformal MnO 2 films with record-high mass loading of 241 mg cm –2 (1607 mg cm –3 ) on 3D-printed graphene aerogels, without compromising porosity or inducing thickness gradient. As a prototype demonstration, the resulting MnO 2 electrodes deliver record-setting volumetric performance in both capacitors (106 F cm –3 ) and Zn//MnO 2 pouch cells (162 mAh cm –3 ). Beyond energy storage, our findings demonstrate the significance of thermodynamic interface control in MnO 2 nucleation chemistry for achieving dense and uniform coatings on various substrates, with implications for electrocatalysis, semiconductor processing, and advanced materials manufacturing.

Batteries↗
NASA NTRS2001

The Isothermal Dendritic Growth Experiment (IDGE)

Dendritic solidification is one of the simplest examples of pattern formation where a structureless melt evolves into a ramified crystalline microstructure; it is a common mode of solidification in many materials, but especially so in metals and alloys. There is considerable engineering interest in dendrites because of the role dendrites play in the determination of microstructure, and thereby in influencing the physical properties of cast metals and alloys. Dendritic solidification provides important examples of non-equilibrium physics, pattern formation dynamics, and models for computational condensed matter and material physics. Current theories of dendritic growth generally couple diffusion effects in the melt with the physics introduced by the interface. Unfortunately, in terrestrial based experiments, convective effects in the melt alter the growth process in such a manner as to prevent definitive analysis of convective, diffusive or interfacial effects. Thus, the effective elimination of convection in the melt by operating experiments on orbit were required to produce high-fidelity data needed for achieving further progress. This simple fact comprised the scientific justification for the IDGE.

Glicksman, M. E.↗
NASA NTRS1985

Thermoplastic matrix composite processing model

The effects the processing parameters pressure, temperature, and time have on the quality of continuous graphite fiber reinforced thermoplastic matrix composites were quantitatively accessed by defining the extent to which intimate contact and bond formation has occurred at successive ply interfaces. Two models are presented predicting the extents to which the ply interfaces have achieved intimate contact and cohesive strength. The models are based on experimental observation of compression molded laminates and neat resin conditions, respectively. Identified as the mechanism explaining the phenomenon by which the plies bond to themselves is the theory of autohesion (or self diffusion). Theoretical predictions from the Reptation Theory between autohesive strength and contact time are used to explain the effects of the processing parameters on the observed experimental strengths. The application of a time-temperature relationship for autohesive strength predictions is evaluated. A viscoelastic compression molding model of a tow was developed to explain the phenomenon by which the prepreg ply interfaces develop intimate contact.

Dara, P. H.↗
DOE OSTI2025

Concurrent two-way coupling of global and local models across internal boundaries with non-matching discretizations

Coupling local and global models enables efficient simulation of multiscale systems, where global models capture large-scale behavior and local models, with enhanced physics, resolve finer details over a smaller region. Here, this paper presents a mathematically consistent method for coupling physics-based models of varying fidelity across adjacent, non-overlapping subdomains, even when discretizations do not match at the immersed interdomain interfaces. Incompressible Navier-Stokes equations (NSE) constitute the global model while residual-based turbulence model serves as the local high-fidelity model. In addition, a scalar advection-diffusion equation that models the convection of an active scalar field is appended to the turbulence model in the local domain. This scalar field does not have its complement in the global model, giving rise to unequal number of equations at the immersed boundary between local and global models. Interdomain coupling terms are derived via the Variational Multiscale Discontinuous Galerkin (VMDG) method with new developments in scale representation and efficient fine-scale estimation. While transient laminar flows modeled with NSE in the global domain can be resolved with relatively coarse mesh, turbulent flow calculations in the local model require much finer spatial discretizations as well as smaller time-step for appropriately resolving the turbulent flow physics. The proposed framework also accommodates non-matching meshes at the immersed boundaries. Test problems in 2D and 3D numerically showcase the concurrent two-way coupling of unknown fields across the immersed boundaries. The 3D test presents a case with an unequal number of equations, where the scalar field represents the convection of contaminant concentration. This provides more detailed physics in the local region and highlights its application in climate modeling and atmospheric sciences.

Variational Multiscale Discontinuous Galerkin (VMD↗
NASA NTRS1990

Creep and creep rupture of strongly reinforced metallic composites

A creep and creep damage theory is presented for metallic composites with strong fibers. Application is to reinforced structures in which the fiber orientation may vary throughout but a distinct fiber direction can be identified locally (local transverse isotropy). The creep deformation model follows earlier work and is based on a flow potential function that depends on invariants reflecting stress and the material symmetry. As the focus is on the interaction of creep and damage, primary creep is ignored. The creep rupture model is an extension of continuum damage mechanics and includes an isochronous damage function that depends on invariants specifying the local maximum transverse tension and the maximum longitudinal shear stress. It is posited that at high temperature and low stress, appropriate to engineering practice, these stress components damage the fiber/matrix interface through diffusion controlled void growth, eventually causing creep rupture. Experiments are outlined for characterizing a composite through creep rupture tests under transverse tension and longitudinal shear. Application is made to a thin-walled pressure vessel with reinforcing fibers at an arbitrary helical angle. The results illustrate the usefulness of the model as a means of achieving optimal designs of composite structures where creep and creep rupture are life limiting.

Robinson, D. N.↗
DOE OSTI2023

Convection-Induced Compositional Patterning at Grain Boundaries in Irradiated Alloys

We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. Here, the effects of grain size and misorientation of symmetric-tilt GBs are quantified using phase field modeling. A novel regime is identified where, at long times, GBs are decorated by precipitate patterns that resist coarsening. Maps of the chemical Péclet number indicate that arrested coarsening takes place when solute advection dominates over thermal diffusion right up to the precipitate/matrix interface, preventing interfacial local equilibrium and overriding capillary effects. This contrasts with liquid-solid mixtures where convection always accelerates coarsening.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Insights into Sorption and Molecular Transport of Aqueous Glucose into Zeolite Nanopores

Liquid-phase heterogeneous catalysis using zeolites is important for biomass conversion to fuels and chemicals. There is a substantial body of work on gas-phase sorption in zeolites with different topologies; however, studies investigating the diffusion of complex molecules in liquid medium into zeolitic nanopores are scarce. Here, we present a molecular dynamics study to understand the sorption and diffusion of aqueous β-d-glucose into β-zeolite silicate at T = 395 K and P = 1 bar. Through 2-μs-long molecular dynamics trajectories, we reveal the role of the solvent, the kinetics of the pore filling, and the effect of the water model on these properties. We find that the glucose and water loading is a function of the initial glucose concentration. Although the glucose concentration increases monotonically with the initial glucose concentration, the water loading exhibits a nonmonotonic behavior. At the highest initial concentration (~20 wt %), we find that the equilibrium loading of glucose is approximately five molecules per unit cell and displays a weak dependence on the water model. Glucose molecules follow a single-file diffusion in the nanopores due to confinement. Here, the dynamics of glucose and water molecules slows significantly at the interface. The average residence time for glucose molecules is an order of magnitude larger than that in the bulk solution, while it is about twice as large for the water molecules. Our simulations reveal critical molecular details of the glucose molecule’s local environment inside the zeolite pore relevant to catalytic conversion of biomass to valuable chemicals.

09 BIOMASS FUELS↗
NASA NTRS1980

Frequency response of charge transfer in MOS inversion layers

The dynamics of charge transfer from a reservoir into an MOS inversion layer, which limits the frequency response of an MOS transistor or a charge-coupled device, is investigated. Using Berman and Kerr's model of space-charge capacitance in the semiconductor, a small-signal distributed model is developed for an MOS structure which transfers charge in an inversion channel due to a variation in the gate voltage. The dynamics of the charge transfer is characterized by a time constant which is determined by the length of the inversion channel and its mobility. Experimental data of gate capacitance vs frequency, taken from a test structure with a diffused source/drain well, are satisfactorily fitted by theoretical curves derived from the model. The channel mobility is precisely determined from the adjusted time constant. The influence of interface states on the capacitance-frequency relationship is also briefly discussed.

Lieneweg, U.↗
NASA NTRS1986

Oxidation and embrittlement of Ti-6Al-2Sn-4Zr-2Mo alloy

A thermogravimetric analysis monitoring study has been conducted for Ti-6Al-2Sn-4Zr-2Mo in the 593-760 C range, with a view to its total oxidation kinetics in laboratory air. In addition, tensile elongation was obtained for selected foil specimens after their exposure to simulated Space Shuttle reentry conditions. The total weight gain with time exhibited two parabolic stages separated by a transient region which is the result of a simultaneous increase in the parabolic growth rate constant for the oxide and in oxygen solubility at the oxide-metal interface. A model for the total oxidation kinetics accounting for the two individual components (oxide growth and solid solution formation) is proposed; the activation energy for oxygen diffusion in the alpha-solid solution is shown to approximate the activation energy for the degradation of tensile elongation of the alloy in its foil gage condition.

Shenoy, R. N.↗