Modeling the two-way coupling of stress, diffusion, and oxidation in heterogeneous CMC microstructures
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Jacob J. Schichtel↗
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Results for “diffusion couples”
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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A Platform for Measuring Ion Diffusion in Strongly Coupled Plasmas.
Abstract not provided.
Knapp, Patrick↗
MODIS Reflective Solar Bands On-Orbit Calibration and Performance
The design of the MODIS instrument was driven by the scientific community's desire to have near-daily global coverage at moderate resolution (1 km) with a comprehensive spectral coverage from visible to long-wave infrared wavelengths. Since their launches in 1999 and 2002, respectively, the Terra and Aqua MODIS instruments have made continuous global observations and generated numerous data products to help users worldwide with their studies of the Earth's system and its short- and long-term changes. The 20 reflective solar bands (RSB) with wavelengths from 0.41 to 2.2 m collect data at three nadir spatial resolutions: 250 m, 500 m, and 1 km. The solar diffuser (SD) coupled with the solar diffuser stability monitor (SDSM) provide a reflectance-based calibration on-orbit. In addition, lunar observations and response trends from pseudo-invariant desert sites are used to characterize the response versus scan- angle changes on-orbit. This paper provides a brief overview of MODIS RSB calibration algorithms, as implemented in the latest Level 1B version 6.1, operational activities, on-orbit performance, remaining challenges and potential improvements. Results from the SD and SDSM measurements show a wavelength and mirror side dependent degradation in RSB responses, with the largest degradation at the shortest wavelengths, particularly for Terra MODIS. Aqua MODIS has experienced far less degradation of its optics and on-board calibrators compared to Terra MODIS, resulting in an overall better performance. With the exception of Aqua band 6, there have been no new noisy or inoperable detectors in the RSB of either instrument during post-launch operations. As the instruments age and continue to endure the space environment, the detectors and optical systems degrade. The challenges associated with incorporating these on-orbit changes to ensure a production of high-quality calibrated L1B data products are also discussed in this paper.
solar diffuser stability monitor↗
Cross-field electron diffusion due to the coupling of drift-driven microinstabilities
In this paper, the nonlinear interaction between kinetic instabilities driven by multiple ion beams and magnetized electrons is investigated. Electron diffusion across magnetic field lines is enhanced by the coupling of plasma instabilities. Here, a two-dimensional collisionless particle-in-cell simulation is performed accounting for singly and doubly charged ions in a cross-field configuration. Consistent with prior linear kinetic theory analysis and observations from coherent Thomson scattering experiments, the present simulations identify an ion-ion two-stream instability due to multiply charged ions (flowing in the direction parallel to the applied electric field) which coexists with the electron cyclotron drift instability (propagating perpendicular to the applied electric field and parallel to the ExB drift). Small-scale fluctuations due to the coupling of these naturally driven kinetic modes are found to be a mechanism that can enhance cross-field electron transport and contribute to the broadening of the ion velocity distribution functions.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
A diffusion–deformation model with damage for polymer undergoing rapid decompression failure
Green hydrogen is emerging as one of the most promising alternatives to replace fossil fuels. While hydrogen gas has a good energy density by weight, its poor energy density by volume requires it to be stored under high pressure for commercial use. The hydrogen infrastructure developed to handle this high pressure hydrogen contains multiple components made of polymers as sealing agents. Although polymers do not react chemically with hydrogen gas, they undergo a mechanical failure when high pressure hydrogen gas is suddenly depressurized. This phenomenon known as 'rapid decompression failure' occurs due to the diffusion of hydrogen through polymer and getting trapped inside pre-existing cavities or voids. Here, in this paper, a continuum mechanics-based coupled diffusion-deformation-damage model was developed to predict the hydrogen distribution, stress distribution, and damage propagation inside the polymer while it undergoes rapid decompression failure. The polymer was modeled as a hyperelastic material because it represents the nonlinear material response observed in uniaxial tensile tests perfectly. The effects of hydrogen diffusivity, pre-existing cavity size, cavity location, applied hydrogen pressure, and depressurization rate on damage initiation were studied. It was found that the coefficient of diffusion plays an important role in damage initiation and damage was mostly concentrated in the inside areas rather than near the surface. Experiments were conducted with EPDM polymer which agreed well with the predicted trends using the given model. The effect of adding carbon black and silica filler particles and plasticizer to the pure EPDM polymer was also studied. It was found that damage during RDF decreases with the addition of fillers, but increases with the addition of the plasticizer. Finally, the damage evolution in the presence of two cavities was also studied, and was found that the interaction of stress fields around the cavities alters the damage occurring during RDF.
36 MATERIALS SCIENCE↗
Turbulent transport of a passive-scalar field by using a renormalization-group method
A passive-scalar field is considered to evolve under the influence of a turbulent fluid governed by the Navier-Stokes equation. Turbulent-transport coefficients are calculated by small-scale elimination using a renormalization-group method. Turbulent processes couple both the viscosity and the diffusivity. In the absence of any correlation between the passive-scalar fluctuations and any component of the fluid velocity, the renormalized diffusivity is essentially the same as if the fluid velocity were frozen, although the renormalized equation does contain higher-order nonlinear terms involving viscosity. This arises due to the nonlinear interaction of the velocity with itself. In the presence of a finite correlation, the turbulent diffusivity becomes coupled with both the velocity field and the viscosity. There is then a dependence of the turbulent decay of the passive scalar on the turbulent Prandtl number.
Hossain, Murshed↗
A model of thermal creep and annealing in finite domains based on coupled dislocation climb and vacancy diffusion
Here, we develop a framework to investigate thermal creep and annealing in finite domains, where the climb motion of discrete dislocations is coupled to the diffusion of a continuum vacancy field. The model is first formulated in a continuum finite-deformation setting. All governing equations and boundary conditions are obtained from a unified irreversible thermodynamics principle. The resulting model couples a mechanical boundary value problem (BVP), a vacancy diffusion BVP, and the climb and glide motion of the discrete dislocation network within the crystal. The framework is then linearized for implementation in three-dimensional (3D) discrete dislocation dynamics (DDD) simulations for arbitrary anisotropic crystals. A solution scheme is developed based on the superposition principle, which is imposed weakly on the dislocation network to obtain a Galerkin solution for the nodal climb velocities. The framework includes diffusional (Nabarro–Herring) creep deformation as well as dislocation creep by climb-assisted-glide. The method is applied to simulate the annealing of vacancy loops in Al, with good agreement to experimental measurements by Silcox and Hirsch. We further consider the effects of annealing under stress, and of the proximity of the vacancy loops to loaded and free boundaries Simulations in polycrystalline materials are carried out to highlight the effects of the grain size on dislocation climb and vacancy loop annealing. The method is also applied to estimate the creep rate due to climb-assisted glide of jogged-screw dislocations in γ-TiAl, and results are compared to experiments by Viswanathan et al. Finally, we discuss the effects of uniaxial and hydrostatic stresses on the two diffusive deformation pathways of the material, namely Nabarro–Herring creep and dislocation climb.
36 MATERIALS SCIENCE↗
Gravity wave propagation in a diffusively separated atmosphere with height-dependent collision frequencies
Numerical calculations of gravity wave propagation through a two-component thermosphere with vertically-varying inter-species collision frequencies are performed using a direct integration method. Reflection of upgoing gravity wave energy into downgoing gravity waves appears to be small though nonnegligible at typical thermospheric periods and wavelengths. Coupling into diffusion waves is completely insignificant in most cases and may be determined in part by the relative abundance of the minor species. Temperature perturbation differences between species can be greater than 10% above 300 km altitude even though coupling into diffusion waves is small. Diffusive dissipation of gravity wave energy can be significant in the lower thermosphere and may be comparable to dissipation by viscosity and heat conduction below about 225 km altitude. Heating by diffusive dissipation may also be comparable to direct heating by solar radiation in the lower thermosphere. As a result of dissipative filtering of long-period and short-wavelength waves and the sensitivity of He-N2 density perturbation phase differences to diffusion, the AE-C satellite wave observations can only be fit by internal gravity waves with periods no greater than about 25 min and horizontal wavelengths no less than about 200 km.
Del Genio, A. D.↗
Automated Symbolic Upscaling: 1. Model Generation for Extended Applicability Regimes
Abstract In porous media theory, upscaling techniques are fundamental to deriving rigorous Darcy‐scale models for flow and reactive transport in subsurface systems. Due to limitations in classical techniques, a number of ad hoc approaches have been proposed to address physical regimes in which reactive time scales are similar to, or faster than, diffusive time scales. In Part 1 of this two part series, we present a strategy for expanding the applicability of classical homogenization theory by generalizing the assumed closure form. We detail the implementation of this strategy on two reactive mass transport problems with moderately reactive physics. The strategy produces nontrivial homogenized models with emergent terms and effective parameters that couple reactive, diffusive, and advective transport. The differences in equation forms between the macroscopic and pore‐scale descriptions advise caution to further studies where the forms of macroscopic equations are assumed, as opposed to rigorously derived. Numerical validation is provided for each problem to show that the error estimates of homogenization theory are satisfied, and to justify the implemented strategy. In Part 2, the presented strategy is automated using symbolic computing to expedite its implementation.
Pietrzyk, Kyle↗
Anharmonic Cation–Anion Coupling Dynamics Assisted Lithium‐Ion Diffusion in Sulfide Solid Electrolytes
Abstract Sulfide‐based lithium superionic conductors often show higher Li‐ion conductivity than other types of electrolyte materials. This work unveils a unique Li‐ion conductive behavior in these materials through the perspective of anharmonic coupling assisted Li‐ion diffusion. Li hopping events can happen simultaneously with various types of lattice dynamics, while only a statistically important synchronization of motions may indicate coupling. This method enables a direct evaluation of the coupling strength between these motions, which more fundamentally decides if a specific type of lattice motion is really anharmonically coupled to the Li hopping event and whether the coupling can facilitate the Li diffusion. By a new ab initio computational approach, this work unveils a unique phenomenon in prototype sulfide electrolytes in comparison with typical halide ones, that Li‐ion conduction can be boosted by the anharmonic coupling of low‐frequency Li phonon modes with high‐frequency anion stretching or flexing phonon modes, rather than the low‐frequency rotational modes. The coupling pushes Li ions toward the diffusion channels for reduced diffusion barriers. The result from the lower temperature range (≈0–300 K) of simulation can also be more relevant to the application of solid‐state batteries.
Chemistry↗
A time-dependent chloride diffusion model for predicting initial corrosion time of reinforced concrete with slag addition
The effect of granulated blast furnace slag (GBFS) addition on the threshold chloride concentration (TCC) for rebar corrosion was investigated. A modified diffusion model, coupled with a time-dependent effective diffusion coefficient and surface chloride concentration, was proposed to predict the chloride profile. The corrosion initiation time was estimated based on the model predictions and the measured TCC. The results indicate that adding GBFS decreases the TCC by lowering the pH value of the pore solution. The evolution of corrosion potential and current density is found to obey a 3-parameter Weibull distribution. MIP tests show that adding GBFS contributes to refinement of pore structure by decreasing the fraction of large capillary pores. The time-dependent model exhibits good predictive strength and helps understand how GBFS addition delays the corrosion initiation by retarding the chloride diffusion, though a lower TCC is obtained.
36 MATERIALS SCIENCE↗
Influence of Rigidity–Hydration Coupling on Size-Dependent Diffusion in Hydrated Polymer Membranes
Selective ion transport in polymer membranes depends critically on how penetrant motion couples to polymer dynamics and hydration. Yet, the mechanistic interplay between polymer rigidity, water content, and penetrant size remains poorly understood, especially in the regime where the penetrant diameter, polymer Kuhn length, and correlation length are comparable. Here, we employ coarse-grained molecular dynamics simulations to systematically investigate penetrant diffusion in hydrated polymer networks across a broad range of water volume fractions, chain rigidities, and penetrant sizes. The results reveal a transition from a decoupled regime, where small penetrants diffuse nearly independently of polymer relaxation, to a coupled regime in which large penetrants require cooperative polymer motion for transport. Increasing polymer rigidity amplifies the sensitivity of diffusivity to hydration, particularly at low water content, leading to pronounced deviations from Stokes−Einstein scaling. Comparison with scaling theories and free-volume models shows that classical nanoparticle-based frameworks fail to capture this intermediate regime. To address this gap, we extend the Yasuda model to incorporate polymer rigidity through a single parameter that quantifies the dynamic contribution of chain stiffness to free-volume fluctuations. The resulting model collapses diffusivity data across all sizes, water contents, and rigidities, providing a unified description of penetrant transport in hydrated polymer matrices. Furthermore, these findings establish polymer rigidity as a key, tunable determinant of diffusion and offer a framework for interpreting size-dependent transport in ion-selective membranes.
diffusion↗
Diffusion in thin film couples of platinum-gold.
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Nowak, W. B.↗
Magnetosphere-Ionosphere Coupling of Precipitated Electrons in Diffuse Aurora Driven by Time Domain Structures
Recent theoretical studies and the spacecraft conjugate observations between the Time History of Events and Macroscale Interactions during Substorms (THEMIS) mission and the low-altitude Enhanced Polar Outflow Probe (e-POP) spacecraft demonstrated the connections between broadband electrostatic fluctuations, the so called time domain structures (TDSs), and electron precipitation in the region of diffuse aurora. In this letter, we used the SuperThermal Electron Transport (STET) code to implement these theoretical and experimental results and analyze magnetosphere-ionosphere energy interplay of the precipitated electrons that are driven by TDSs. To put TDSs electron scattering processes in the context with other wave scattering activities, ECH and whistler chorus waves are taken into account. Integrated electron energy fluxes in the diffuse aurora driven by TDSs are comparable to those driven by whistler waves. We find that including Magnetosphere-Ionosphere coupling processes increases the integrated electron energy fluxes by more than two times than only driven by TDSs.
diffuse aurora↗
Evaluation of Amorphous Oxide Coatings for High-Voltage Li-Ion Battery Applications Using a First-Principles Framework
Cathode surface coatings are widely used industrially as a means to suppress degradation and improve electrochemical performance of lithium-ion batteries. However, developing an optimal coating is challenging, as different coating materials may enhance one aspect of performance while hindering another. Furthermore, to elucidate the fundamental thermodynamic and transport properties of amorphous cathode coating materials, here, we present a framework for calculating and analyzing the Li + and O 2- transport and the stability against delithiation in such materials. Our framework includes systematic workflows of ab-initio molecular dynamics calculations to obtain amorphous structures and diffusion trajectories coupled with an analysis of critical changes of the active-ion local environment during diffusion. Based on these data, we provide an estimate of room-temperature diffusivities, including statistical error bars, and the evaluation of the coating suitability in terms of its ability to facilitate Li + transport while blocking O 2- transport. Finally, we add the thermodynamic stability analysis of the coating chemistry within the operating voltage of common Li-ion cathodes. We apply this framework to two commonly used amorphous coating materials, Al 2 O 3 and ZnO. We find that (1) in general, a higher Li + content increases both Li + and O 2- diffusivities in both Al 2 O 3 and ZnO. Also, Li + and O 2- diffuse much faster in ZnO than in Al 2 O 3 . (2) However, neither Al 2 O 3 nor ZnO is expected to retain a significant concentration of Li + at high charge. (3) ZnO performs much more poorly in terms of O 2- blocking, and hence, Al 2 O 3 is preferred for high-voltage cathode applications. These results will help to quantitatively evaluate amorphous materials, such as metal oxides and fluorides, for different performance metrics and facilitate the development of optimal cathode coatings.
25 ENERGY STORAGE↗
The coupled effects of chemistry and diffusion on the stratospheric ozone reduction
The effect of diffusive-mixing on O3-depletion is estimated using the five-step chemistry model. The coupled treatment uses an equilibrium turbulence field and retains the key features of the kinetics while keeping the chemistry simple. Results indicate that those calculations of Hilst and Donaldson (1973) employing the conservation of NO2/NO will yield erroneous results, and it is found that any significant level of turbulence will reduce the severity of the NOx catalytic cycle for O3 destruction.
Gupta, R. N.↗
Formulation, analysis and computation of an optimization-based local-to-nonlocal coupling method
Not Available
97 MATHEMATICS AND COMPUTING↗
A Scalable Reduced‐Order Model for the Steady Navier–Stokes Equations
Scaling up new scientific technologies from laboratory to industry often involves demonstrating performance on a larger scale. Computer simulations can accelerate design and predictions in the deployment process, though traditional numerical methods are computationally intractable even for intermediate pilot plant scales. Recently, the component reduced order modeling method has been developed to tackle this challenge by combining projection reduced order modeling and discontinuous Galerkin domain decomposition. However, while many scientific or engineering applications involve nonlinear physics, this method has only been demonstrated for various linear systems. In this work, the component reduced order modeling method is extended to steady Navier–Stokes flow, with application to general nonlinear physics in view. The large‐scale, global domain is decomposed into a combination of small‐scale unit component. Linear subspaces for flow velocity and pressure are identified via proper orthogonal decomposition over sample snapshots collected from each small‐scale unit component. Velocity bases are augmented with a pressure supremizer to satisfy the inf–sup condition for stable pressure prediction. Two different nonlinear reduced order modeling methods are employed and compared for efficient evaluation of nonlinear advection: A third‐order tensor projection operator and the empirical quadrature procedure. The proposed method is demonstrated on the flow over arrays of five different unit objects, achieving a 23‐fold speedup with less than 4% relative error in domains up to 256 times larger than the unit components. Furthermore, a numerical experiment with the pressure supremizer strongly indicates the need for a supremizer for stable pressure prediction. A comparison between the tensorial approach and the empirical quadrature procedure revealed a slight advantage of the empirical quadrature procedure. The framework is compared with an alternating Schwarz‐based reduced‐order approach, demonstrating improved efficiency and robustness for the DG‐based global solver while retaining flexibility for sub‐scale iterative solvers. The method is further extended to a coupled advection–diffusion and Navier–Stokes system, illustrating its applicability to multi‐physics problems and its potential for more general, inter‐coupled nonlinear systems.
42 ENGINEERING↗