Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “diffusion processes”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Turbulent dynamo in a conducting fluid and a partially ionized gas

By following the Kazantsev theory and taking into account both microscopic and turbulent diffusion of magnetic fields, we develop a unified treatment of the kinematic and nonlinear stages of a turbulent dynamo process, and we study the dynamo process for a full range of magnetic Prandtl number P {sub m} and ionization fractions. We find a striking similarity between the dependence of dynamo behavior on P {sub m} in a conducting fluid and R (a function of ionization fraction) in a partially ionized gas. In a weakly ionized medium, the kinematic stage is largely extended, including not only exponential growth but a new regime of dynamo characterized by a linear-in-time growth of magnetic field strength, and the resulting magnetic energy is much higher than the kinetic energy carried by viscous-scale eddies. Unlike the kinematic stage, the subsequent nonlinear stage is unaffected by microscopic diffusion processes and has a universal linear-in-time growth of magnetic energy with the growth rate as a constant fraction 3/38 of the turbulent energy transfer rate, showing good agreement with earlier numerical results. Applying the analysis to the first stars and galaxies, we find that the kinematic stage is able to generate a field strength only an order of magnitude smaller than the final saturation value. But the generation of large-scale magnetic fields can only be accounted for by the relatively inefficient nonlinear stage and requires longer time than the free-fall time. It suggests that magnetic fields may not have played a dynamically important role during the formation of the first stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Building and experimenting with an agent-based model to study the population-level impact of CommunityRx, a clinic-based community resource referral intervention

CommunityRx (CRx), an information technology intervention, provides patients with a personalized list of healthful community resources (HealtheRx). In repeated clinical studies, nearly half of those who received clinical “doses” of the HealtheRx shared their information with others (“social doses”). Clinical trial design cannot fully capture the impact of information diffusion, which can act as a force multiplier for the intervention. Furthermore, experimentation is needed to understand how intervention delivery can optimize social spread under varying circumstances. To study information diffusion from CRx under varying conditions, we built an agent-based model (ABM). This study describes the model building process and illustrates how an ABM provides insight about information diffusion through in silico experimentation. To build the ABM, we constructed a synthetic population (“agents”) using publicly-available data sources. Using clinical trial data, we developed empirically-informed processes simulating agent activities, resource knowledge evolution and information sharing. Using RepastHPC and chiSIM software, we replicated the intervention in silico, simulated information diffusion processes, and generated emergent information diffusion networks. The CRx ABM was calibrated using empirical data to replicate the CRx intervention in silico. We used the ABM to quantify information spread via social versus clinical dosing then conducted information diffusion experiments, comparing the social dosing effect of the intervention when delivered by physicians, nurses or clinical clerks. The synthetic population (N = 802,191) exhibited diverse behavioral characteristics, including activity and knowledge evolution patterns. In silico delivery of the intervention was replicated with high fidelity. Large-scale information diffusion networks emerged among agents exchanging resource information. Varying the propensity for information exchange resulted in networks with different topological characteristics. Community resource information spread via social dosing was nearly 4 fold that from clinical dosing alone and did not vary by delivery mode. This study, using CRx as an example, demonstrates the process of building and experimenting with an ABM to study information diffusion from, and the population-level impact of, a clinical information-based intervention. While the focus of the CRx ABM is to recreate the CRx intervention in silico, the general process of model building, and computational experimentation presented is generalizable to other large-scale ABMs of information diffusion.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Nb3Sn films for SRF cavities: genesis and RF properties

Understanding of Nb3Sn nucleation and growth is essential to the progress with Nb3Sn vapor diffusion coatings of SRF cavities. Samples representing different stages of Nb3Sn formation have been produced and examined to elucidate the effects of nucleation, growth, process conditions, and impurities. Nb3Sn films from few hundreds of nm up to ~15 µm were grown and characterized using AFM, SEM/EDS, XPS, EBSD, SIMS, and SAM. Microscopic examinations of samples suggest the mechanisms behind Nb3Sn thin film nucleation and growth. RF measurements of coated cavities were combined with material characterization of witness samples to adapt the coating process in "Siemens" coating configuration. Understanding obtained from sample studies, applied to cavities, resulted in Nb3Sn cavity with quality factor 2 ×1010 at 15 MV/m accelerating gradient at 4 K, without "Wuppertal" Q-slope. We discuss the genesis of the Nb3Sn thin film in a typical tin vapor diffusion process, and its consequences to the coating of SRF cavities.

Pudasaini, U.↗
DOE OSTI2023

Reinforcement Learning-Guided Long-Timescale Simulation of Hydrogen Transport in Metals

Diffusion in alloys is an important class of atomic processes. However, atomistic simulations of diffusion in chemically complex solids are confronted with the timescale problem: the accessible simulation time is usually far shorter than that of experimental interest. In this work, long-timescale simulation methods are developed using reinforcement learning (RL) that extends simulation capability to match the duration of experimental interest. Two special limits, RL transition kinetics simulator (TKS) and RL low-energy states sampler (LSS), are implemented and explained in detail, while the meaning of general RL are also discussed. As a testbed, hydrogen diffusivity is computed using RL TKS in pure metals and a medium entropy alloy, CrCoNi, and compared with experiments. The algorithm can produce counter-intuitive hydrogen-vacancy cooperative motion. We also demonstrate that RL LSS can accelerate the sampling of low-energy configurations compared to the Metropolis–Hastings algorithm, using hydrogen migration to copper (111) surface as an example.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Local traps as nanoscale reaction-diffusion probes: B clustering in c-Si

A series of B implantation experiments into initially amorphized and not fully recrystallized Si, i.e., into an existing a/c-Si bi-layer material, have been conducted. We varied B dose, energy, and temperature during implantation process itself. Significant B migration has been observed within c-Si part near the a/c-interface and near the end-of-range region before any activation annealing. We propose a general concept of local trapping sites as experimental probes of nanoscale reaction-diffusion processes. Here, the a/c-Si interface acts as a trap, and the process itself is explored as the migration and clustering of mobile BI point defects in nearby c-Si during implantation at temperatures from 77 to 573 K. We find that at room temperature—even at B concentrations as high as 1.6 atomic %, the key B-B pairing step requires diffusion lengths of several nm owing to a small, ∼0.1 eV, pairing energy barrier. Thus, in nanostructures doped by ion implantation, the implant distribution can be strongly influenced by thermal migration to nearby impurities, defects, and interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Controlling homogenization length scales and microstructure in additively manufactured Ti-Ta functionally graded materials

Materials with smooth compositional gradients or functionally grade materials (FGMs) produced via additive manufacturing (AM), enables joining dissimilar materials and optimizing multiple properties in advanced engineering applications. However, as-printed AM microstructures exhibit micro-segregation and solidification defects which, when combined with controlling macroscale gradient properties, complicates necessary post-processing. Here, we use CALPHAD-informed diffusion modelling to design post-processing heat treatments for lightweight to refractory FGMs. Ti-Ta (0 to 85 at. % Ta) FGMs were fabricated using laser-based directed energy deposition AM. Post-processing heat treatments at 1000° C and 1500° C were designed to promote homogenization across specific length scales and experimentally validated. Investigation of chemical segregation and microstructures demonstrated that the length scale of homogenization is controlled as a function of time, temperature, and local composition. Ta-rich regions exhibited incomplete homogenization compared to Ti-rich layers. Unmelted Ta particles were found to completely dissolve at 1500 °C. By controlling cooling rate (200 °C/min), martensitic structures were produced between 14–36 at. % Ta, consistent with martensite-start temperatures calculations, while furnace cooling (2 °C/min) produced α+β morphologies. This work establishes a validated predictive framework for designing post-processing to tailor microstructure and chemical architecture in AM FGMs, facilitating their deployment in demanding environments.

Materials science↗
DOE OSTI2018

Rapid Enhancements of the Seed Populations in the Heart of the Earth's Outer Radiation Belt: A Multicase Study

To better understand rapid enhancements of the seed populations (100s keV electrons) in the heart of the Earth’s outer radiation belt (L*~3.5–5.0) during different geomagnetic activities, we investigate three enhancement events measured by Van Allen Probes in detail. Observations of the fluxes and the pitch angle distributions of energetic electrons are analyzed to determine rapid enhancements of the seed populations. Our study shows that three specified processes associated with substorm electron injections can lead to rapid enhancements of the seed populations, and the electron energy increases up to 342 keV. In the first process, substorm electron injections accompanied by the transient and intense substorm electric fields can directly lead to rapid enhancements of the seed populations in the heart of the outer radiation belt. In the second process, the substorm injected electrons are first trapped in the outer radiation belt, and subsequently transported into L*<4.5 by the convection electric field. In the third process, the lower-energy electrons are first injected at L*~5.3, and then undergo drift resonance with ultralow frequency (ULF) waves. These accelerated electrons by ULF waves are further transported into L*<4.5 due to the convection electric field. This process is consistent with the radial diffusion. Our results suggest that these specified processes are important for understanding the dynamics of the seed populations in the heart of the outer radiation belt.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Mechanism-Based Energy Regularization in Computational Modeling of Quasibrittle Fracture

Abstract Quasibrittle materials are featured by a strain-softening constitutive behavior under many loading scenarios, which could eventually lead to localization instability. It has long been known that strain localization would result in spurious mesh sensitivity in finite element (FE) simulations. Previous studies have shown that, for the case of fully localized damage, the mesh sensitivity can be mitigated through energy regularization of the material constitutive law. However, depending on the loading configuration and structural geometry, quasibrittle structures could exhibit a complex damage process, which involves both localized and diffused damage patterns at different stages of loading. This study presents a generalized energy regularization method that considers the spatial and temporal evolution of damage pattern. The method introduces a localization parameter, which describes the local damage pattern. The localization parameter governs the energy regularization of the constitutive model, which captures the transition from diffused to localized damage during the failure process. The method is cast into an isotropic damage model, and is further extended to rate-dependent behavior. The energy regularization scheme is directly incorporated into the kinetics of damage growth. The model is applied to simulate static and dynamic failures of ceramic specimens. It is shown that the present model is able to effectively mitigate the spurious mesh sensitivity in FE simulations of both types of failure. The present analysis demonstrates the essential role of mechanism-based energy regularization of constitutive relation in FE simulations of quasibrittle fracture.

Mechanics↗
DOE OSTI2026

Room temperature sodium diffusion in sodium iron phosphate investigated with neutron scattering

Sodium iron phosphate, Na x FePO 4 , is currently one of the most promising cathode materials for sodium ion batteries. Here we employ a systematic approach using three neutron scattering techniques to investigate temperature dependent properties with a focus on the charge transfer processes. Two distinct Na + diffusive motions are observed with quasielastic neutron scattering, including room temperature motion. These processes correspond to rapid double jumps through extrinsic vacancy sites of ∼6 Å along with the more fundamental nearest neighbor jumps of 3.1 Å. Experimental observations of room temperature ionic diffusion are highly desirable, as the diffusion pathways are naturally well suited for efficient transport. Inelastic neutron scattering was used to probe the vibrational density of states that assist in the ionic and electronic (polaronic) transport processes, which are further supported with density functional theory. Neutron diffraction examines the disordering of the sodium sublattice upon transition to the solid-solution phase, which is believed to enhance the overall kinetics during sodium insertion/extraction. Finally, 57 Fe Mössbauer spectroscopy measurements probes polaron hopping and the local structural evolution that modifies the electron density surrounding the redox active iron sites. This study sheds light on the temperature induced atomic scale dynamics that occur in olivine Na x FePO 4 .

Novak, Eric [Swarthmore College, Swarthmore, PA (U↗
DOE OSTI2018

Methane Diffusion and Adsorption in Shale Rocks: A Numerical Study Using the Dusty Gas Model in TOUGH2/EOS7C-ECBM

Gas production from shale gas reservoirs plays a significant role in satisfying increasing energy demands. Compared with conventional sandstone and carbonate reservoirs, shale gas reservoirs are characterized by extremely low porosity, ultra-low permeability and high clay content. Slip flow, diffusion, adsorption and desorption are the primary gas transport processes in shale matrix, while Darcy flow is restricted to fractures. Understanding methane diffusion and adsorption, and gas flow and equilibrium in the low-permeability matrix of shale is crucial for shale formation evaluation and for predicting gas production. Modeling of diffusion in low-permeability shale rocks requires use of the Dusty gas model (DGM) rather than Fick’s law. The DGM is incorporated in the TOUGH2 module EOS7C-ECBM, a modified version of EOS7C that simulates multicomponent gas mixture transport in porous media. Also included in EOS7C-ECBM is the extended Langmuir model for adsorption and desorption of gases. In this study, a column shale model was constructed to simulate methane diffusion and adsorption through shale rocks. The process of binary CH 4 - N 2 diffusion and adsorption was analyzed. A sensitivity study was performed to investigate the effects of pressure, temperature and permeability on diffusion and adsorption in shale rocks. The results show that methane gas diffusion and adsorption in shale is a slow process of dynamic equilibrium, which can be illustrated by the slope of a curve in CH4mass variation. The amount of adsorption increases with the pressure increase at the low pressure, and the mass change by gas diffusion will decrease due to the decrease in the compressibility factor of the gas. With the elevated temperature, the gas molecules move faster and then the greater gas diffusion rates make the process duration shorter. The gas diffusion rate decreases with the permeability decrease, and there is a limit of gas diffusion if the permeability is less than 1.0×10 -15 m 2 . In conclusion, the results can provide insights for a better understanding of methane diffusion and adsorption in the shale rocks so as to optimize gas production performance of shale gas reservoirs.

04 OIL SHALES AND TAR SANDS↗
DOE OSTI2018

Combining phase-field crystal methods with a Cahn-Hilliard model for binary alloys

Diffusion-induced phase transitions typically change the lattice symmetry of the host material. In battery electrodes, for example, Li ions (diffusing species) are inserted between layers in a crystalline electrode material (host). This diffusion induces lattice distortions and defect formations in the electrode. The structural changes to the lattice symmetry affect the host material’s properties. We propose a 2D theoretical framework that couples a Cahn-Hilliard (CH) model, which describes the composition field of a diffusing species, with a phase-field crystal (PFC) model, which describes the host-material lattice symmetry. We couple the two continuum models via coordinate transformation coefficients. We introduce the transformation coefficients in the PFC method to describe affine lattice deformations. These transformation coefficients are modeled as functions of the composition field. Using this coupled approach, we explore the effects of coarse-grained lattice symmetry and distortions on a diffusion-induced phase transition process. In this paper, we demonstrate the working of the CH-PFC model through three representative examples: First, we describe base cases with hexagonal and square symmetries for two composition fields. Next, we illustrate how the CH-PFC method interpolates lattice symmetry across a diffuse phase boundary. Finally, we compute a Cahn-Hilliard type of diffusion and model the accompanying changes to lattice symmetry during a phase transition process.

25 ENERGY STORAGE↗
DOE OSTI2014

Pressure solution creep of random packs of spheres

Abstract We performed numerical calculations of compaction in aggregates of spherical grains, using Lehner and Leroy's (2004, hereinafter LL) constitutive model of pressure solution at grain contacts. That model is founded on a local definition of the thermodynamic driving force and leads to a fully coupled formulation of elastic deformation, dissolution, and diffusive transport along the grain boundaries. The initial geometry of the aggregate was generated by random packing of spheres with a small standard deviation of the diameters. During the simulations, isostatic loading was applied. The elastic displacements at the contacts were calculated according to Digby's (1981) nonlinear contact force model, and deformation by dissolution was evaluated using the LL formulation. The aggregate strain and porosity were tracked as a function of time for fixed temperature, applied effective pressure, and grain size. We also monitored values of the average and standard deviation of total load at each contact, the coordination number for packing, and the statistics of the contact dimensions. Because the simulations explicitly exclude processes such as fracturing, plastic flow, and transport owing to surface curvature, they can be used to test the influence of relative changes in the kinetics of dissolution and diffusion processes caused by contact growth and packing rearrangements. We found that the simulated strain data could be empirically fitted by two successive power laws of the form, ε x ∝ t ξ , where ξ was equal to 1 at very early times, but dropped to as low as 0.3 at longer times. The apparent sensitivity of strain rate to stress found in the simulations was much lower than predicted from constitutive laws that assume a single dominant process driven by average macroscopic loads. Likewise, the apparent activation enthalpy obtained from the simulated data was intermediate between that assumed for dissolution and diffusion, and, further, tended to decrease with time. These results are similar to the experimental observations of Visser et al.'s (2012), who used an aggregate geometry and physical conditions closely resembling the present numerical simulations.

Bernabé, Y.↗
DOE OSTI2020

Se diffusion in CdTe thin films for photovoltaics

Manipulating CdSeTe bandgrading to enhance photocurrent and carrier lifetime is an essential part of high-performance CdTe photovoltaics (PVs). Here, we examine Se diffusion kinetics in single-crystal and polycrystalline CdTe during deposition, thermal annealing, and CdCl 2 treatments. Se distributions are determined by dynamic secondary-ion-mass spectroscopy and Auger electron spectroscopy depth profiling and coupled with electron backscatter diffraction images of the crystalline structure. Effective bulk and grain boundary diffusion coefficients are determined by analytical models and discussed in the context of processing and film morphology. Se is found to diffuse in CdTe at much higher rates during CdCl 2 treatments than with thermal processing alone. GB diffusion also occurs at a significantly faster rate than bulk diffusion. As a result of these two effects, the near interface bulk and GB Se diffusion during CdCl 2 treatments dominates the bandgrading profiles in CdTe PVs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Call attention to using DRT and EIS to quantify the contributions of solid oxide cell components to the total impedance

The contributions of anode and cathode processes to solid oxide fuel cell (SOFC) impedance were studied using electrochemical impedance spectroscopy (EIS) and distribution of relaxation time (DRT). Specifically, the role of gas composition at both anode and cathode was explored in a systematic study aimed at deconvoluting, identifying and quantifying the contributions of different anode and cathode processes. Further, five distinct relaxation time distributions were observed in the DRT spectra; although the peaks were ascribed to diffusion and charge transfer processes at the electrodes, it was found that both electrodes contributed to various peaks at the same time. Moreover, it was found that two distinctive operating conditions could return equivalent DRT spectra. While DRT analysis allows to obtain useful information regarding cell performance, extra consideration is needed when assessing and quantifying anodic and cathodic resistances within the SOFC.

08 HYDROGEN↗
DOE OSTI2022

BEBOP II: sensitivity to sub-Saturn circumbinary planets using radial-velocities

ABSTRACT BEBOP is a radial-velocity survey that monitors a sample of single-lined eclipsing binaries, in search of circumbinary planets by using high-resolution spectrographs. Here, we describe and test the methods we use to identify planetary signals within the BEBOP data and establish how we quantify our sensitivity to circumbinary planets by producing detection limits. This process is made easier and more robust by using a diffusive nested sampler. In the process of testing our methods, we notice that contrary to popular wisdom, assuming circular orbits in calculating detection limits for a radial-velocity survey provides overoptimistic detection limits by up to $40{{\ \rm per\ cent}}$ in semi-amplitude with implications for all radial-velocity surveys. We perform example analyses using three BEBOP targets from our Southern HARPS survey. We demonstrate for the first time a repeated ability to reach a residual root mean squared scatter of $3\, \rm m\, s^{-1}$ (after removing the binary signal), and find that we are sensitive to circumbinary planets with masses down to that of Neptune and Saturn, for orbital periods up to $1000\, \rm d$.

Standing, Matthew R. (ORCID:0000000276088905)↗
DOE OSTI2016

Development and Properties of Advanced Internal Magnesium Infiltration (AIMI) Processed MgB2 Wires

The development, processing, properties, and formation mechanisms of Advanced Internal Magnesium Infiltration (AIMI) MgB2 wires are discussed against a background of the related and original processes, Internal-Magnesium-Diffusion (IMD) and Magnesium-Reactive-Liquid-Infiltration (Mg-RLI). First reviewed are the formation, properties and applications of Mg-RLI bulks as basis for discussions of Mg-RLI-processed and IMD-processed wires. The transition from Mg-RLI- and IMD- to AIMI wires is explained, and the relative performances of powder-in-tube (PIT), IMD and AIMI wires are summarized in the form of an iso-Je diagram of Jc,nb versus Anb/ATOT in which ATOT, Anb, Jc,nb, and Je are, respectively, the wire s cross-sectional area, the area inside the chemical barrier, the critical current (Ic) normalized to Anb, and Ic normalized to ATOT. After the details of AIMI wire fabrication selection of starting powders, dopants, and reaction heat treatments are introduced the report goes on to describe in detail the development of high performance AIMI wires: layer Jcs, fill factors, Jes, and the effects of wire size, multifilamentarization, doping with C, and co-doping with C and Dy2O3. The two-stage mechanism of layer formation in AIMI wires is discussed: first the reactive infiltration of liquid Mg into a porous B pack, a process that terminates with the formation of a dense MgB2 layer; second the slow diffusion of Mg into any remaining B through that MgB2 layer. The report concludes with a brief general discussion of anisotropy, current percolation, and the Jc field dependence of MgB2 wires.

Collings, Prof Edward William↗
DOE OSTI2016

THE DECAY OF A WEAK LARGE-SCALE MAGNETIC FIELD IN TWO-DIMENSIONAL TURBULENCE

We investigate the decay of a large-scale magnetic field in the context of incompressible, two-dimensional magnetohydrodynamic turbulence. It is well established that a very weak mean field, of strength significantly below equipartition value, induces a small-scale field strong enough to inhibit the process of turbulent magnetic diffusion. In light of ever-increasing computer power, we revisit this problem to investigate fluids and magnetic Reynolds numbers that were previously inaccessible. Furthermore, by exploiting the relation between the turbulent diffusion of the magnetic potential and that of the magnetic field, we are able to calculate the turbulent magnetic diffusivity extremely accurately through the imposition of a uniform mean magnetic field. We confirm the strong dependence of the turbulent diffusivity on the product of the magnetic Reynolds number and the energy of the large-scale magnetic field. We compare our findings with various theoretical descriptions of this process.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Local Stability and Global Instability in Iron-opaque Disks

The thermal stability of accretion disks and the possibility of seeing a limit-cycle behavior strongly depends on the ability of the disk plasma to cool down. Various processes connected with radiation–matter interaction appearing in hot accretion disk plasma contribute to opacity. For the case of geometrically thin and optically thick accretion disks, we can estimate the influence of several different components of function κ, given by the Roseland mean. In the case of high temperatures of ∼10{sup 7} K, the electron Thomson scattering is dominant. At lower temperatures, atomic processes become important. The slope dlogκ/dlogT can have a locally stabilizing or destabilizing effect on the disk. Although the local MHD simulation postulates the stabilizing influence of the atomic processes, only the global time-dependent model can reveal the global disk stability range estimation. This is due to the global diffusive nature of those processes. In this paper, using the previously tested GLADIS code with a modified prescription of the viscous dissipation, we examine the stabilizing effect of the iron opacity bump.

79 ASTRONOMY AND ASTROPHYSICS↗