Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “diffusion current”

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 667 records · Page 37

Learning compact physics‐aware delayed photocurrent models using dynamic mode decomposition

Abstract Radiation‐induced photocurrent in semiconductor devices can be simulated using complex physics‐based models, which are accurate, but computationally expensive. This presents a challenge for implementing device characteristics in high‐level circuit simulations where it is computationally infeasible to evaluate detailed models for multiple individual circuit elements. In this work we demonstrate a procedure for learning compact delayed photocurrent models that are efficient enough to implement in large‐scale circuit simulations, but remain faithful to the underlying physics. Our approach utilizes dynamic mode decomposition (DMD), a system identification technique for learning reduced‐order discrete‐time dynamical systems from time series data based on singular value decomposition. To obtain physics‐aware device models, we simulate the excess carrier density induced by radiation pulses by solving numerically the ambipolar diffusion equation, then use the simulated internal state as training data for the DMD algorithm. Our results show that the significantly reduced‐order delayed photocurrent models obtained via this method accurately approximate the dynamics of the internal excess carrier density—which can be used to calculate the induced current at the device boundaries—while remaining compact enough to incorporate into larger circuit simulations.

Hanson, Joshua↗

On dysprosium utilisation in multi-main-phase Nd–Dy–Fe–B magnets with core–shell microstructures

The development of high-performance Nd–Dy–Fe–B magnets that minimise the consumption of the scarce rare earth (RE) element Dy remains a major global scientific and technological quest. Here, we designed an alloy microstructure comprising of a uniform Dy-lean core–Dy-rich shell in a series of multi-main-phase (MMP) Nd–Dy–Fe–B magnets. The resulting MMP Dy1 and Dy3 magnets with an overall Dy level of 1 and 3 wt.% possessed values of 0.48 and 0.29 T/wt.% of coercivity increment per unit weight percentage of the Dy addition, respectively. Most importantly, the resulting MMP Dy3 magnet exhibited a high coercivity (2.38 T), an excellent thermal stability of the coercivity (|β| = 0.531%/°C), a high squareness factor (> 95%), all with little diminishment in the remanent magnetisation (1.35 T) and maximum energy product (43.6 MGOe). These properties are superior to the currently available sintered Nd–Dy–Fe–B magnets which utilise higher levels of Dy of 5 wt.%. Via magnetic and multi-scale microstructural characterisation experiments and micromagnetic simulations, the formation of the Dy-lean core–Dy-rich shell microstructure is rationalised via solid-state-diffusion and solution reprecipitation during liquid-phase sintering. The Dy-lean core–Dy-rich shell microstructure and the non-ferromagnetic low-Fe RE-rich grain boundary phase led to the synergistic magnetic performance. This is significant in the context of the MMP Nd–Dy–Fe–B magnets being applied to large-scale production. The present work establishes a pathway for the more sustainable utilisation of Dy in permanent magnets via formation of a uniform core–shell microstructure.

36 MATERIALS SCIENCE↗

Revisiting the initial irreversible capacity loss of LiNi 0.6 Co 0.2 Mn 0.2 O 2 cathode material batteries

Layered LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NCM622) attracts widespread attention primarily due to its potential for high energy density and moderate thermal stability. However, the low initial coulombic efficiency (ICE) of the material limits the maximum utilization of their capacity. The capacity loss in the first cycle occurs under 4.0V and keep almost constant are considered as common characteristics for NCM-based materials. A clear cognition on the initial capacity loss may light the way to improve the practical reversible capacity of NCM622 at 4.0V. Conducting operando X-ray diffraction during galvanostatic charge/discharge cycling at different temperature (25 degrees C, 45 degrees C and 60 degrees C) and different current (0.1C, 0.01C, 1C=120 mA g -1 ) in the voltage range of 2.7-4.0V, we find that only 8% of the measured initial irreversible capacity loss is associated with parasitic reactions that form cathode/electrolyte interface, and that the dominant contributors include the slow Li + diffusion kinetics (similar to 46% contribution) and irreversible O3/H1-3 phase transition (similar to 46% contribution). Finally, this semi-quantitative study provides new insight on initial capacity loss, guiding further targeted modification and fully utilization of NCM622.

25 ENERGY STORAGE↗

Applying Magnetic Curvature to MMS Data to Identify Thin Current Sheets Relative to Tail Reconnection

Thin current sheets (TCSs) have been postulated to be a necessary precondition for reconnection onset. Magnetic reconnection X-lines in the magnetotail have been observed to be more common duskward of midnight. We take advantage of the MMS tetrahedral formation during the 2017–2020 MMS tail seasons to calculate the thickness of the cross-tail neutral sheet relative to ion gyroradius. While a similar technique was applied to Cluster data, current sheet thickness over a broader range of radial distances has not been robustly explored before this study. We compare our analysis to recent theories regarding mechanisms of tail current sheet thinning and to recent simulations. We find MMS spent more than twice as long in ion-scale TCSs in the pre-midnight sector than post-midnight, despite nearly even plasma sheet dwell time. The dawn-dusk asymmetry in the distribution of Ion Diffusion Regions, as previously reported in relation to regions of TCSs, is also analyzed.

79 ASTRONOMY AND ASTROPHYSICS↗

Calibration of a mesoscale tritium transport model for ceramic breeder materials in TMAP8 using experimental data

Due to the scarcity of the long-term external tritium supply, lithium-containing breeder materials are used in the blanket of fusion reactors to produce tritium faster than the deuterium-tritium fusion reaction consumes it. A cellular breeder is a promising material with higher lithium density and thermal conductivity than conventional ceramic pebbles and enhanced tritium extraction with interconnected pores. Although several experimental and modeling efforts have improved our understanding of tritium transport, the exact mechanisms governing tritium release from breeder materials are still unknown. As a result, current models cannot reliably assess the tritium breeding capabilities of cellular breeder materials. This work presents a tritium transport multiphysics model and calibrates it using experimental data of deuterium absorption and desorption from cellular breeder materials at different temperatures and pressures. This model accounts for ceramic and pore diffusion, trapping and detrapping, and several surface reactions at the pore surface. After calibrating the model and performing sensitivity analysis, we discuss pre-dominant mechanisms governing tritium release from cellular breeder materials. The model is part of the Tritium Migration Analysis Program [TMAP8], a multiscale, multiphysics framework for tritium transport based on the finite element multiphysics framework MOOSE. This study demonstrates some of TMAP8’s capabilities and provides insight into the mechanisms governing tritium transport in cellular ceramic breeder materials.

08 HYDROGEN↗

Design Strategies of Spinel Oxide Frameworks Enabling Reversible Mg-Ion Intercalation

In this study, reversible Mg 2+ intercalation in metal oxides frameworks is a key enabler for an operational Mg ion battery with high energy density needed for the next generation of energy storage technologies. While functional Mg-ion batteries have been achieved in structures with soft anions (e.g., S 2- and Se 2- ), they do not meet energy density requirements to compete with the current rechargeable lithium-ion batteries due to their low insertion potentials, emphasizing the necessity of finding an oxide-based cathode that operates at high potentials. A leading hypothesis to explain the limited availability of oxide Mg-ion cathodes is the belief that Mg 2+ has sluggish diffusion kinetics in oxides due to strong electrostatic interactions between the Mg 2+ ions and oxide anions in the lattice. From this assessment, it can be hypothesized that such rate limiting kinetic shortcomings can be mitigated by tailoring an oxide framework through creating less stable Mg 2+ - O 2- coordination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Fundamental Creep Behavior Model of Gr.91 Alloy by ICME Approach (Final Report)

The current project mainly focused on the fundamental creep cracking mechanism of the Grade 91 system during the operation conditions in the advanced technologies FE power plants and build the link among Composition-Processing Parameters-Phase Stability-Microstructure-Creep Resistance. A model based on computational thermodynamics and diffusion kinetics will be developed to provide guidance on how to improve the creep resistance of the alloy system. The PI mainly investigate the Gr.91 base alloy and weldment with the Integrated Computational Materials Engineering (ICME) approach. The long-term goal of the proposed program is to develop a model for creep and fatigue resistant alloys with different elemental systems, compositions, and processing parameters of weldment and heat-treatment. In addition, new creep and fatigue resistant alloys are to be designed based on the predictions from the model. The computational as well as experimental results include three sections: 1) The compositional optimization and secondary phases evaluation regarding the creep resistance in Grade 91 steel through the CALPHAD approach. In this section, the formation of the critical secondary phases, M23C6, MX and Z-phase were well predicted based on many conditions like the temperature as well as compositions. Meanwhile, the role of different alloying elements was also considered as they will directly affect the formation of the secondary phases mentioned above based on the compositional evolution of the alloying elements. 2) An investigation of Creep Resistance in Grade 91 Steel through Computational Thermodynamics. We systematically considered the evolution of the four critical temperatures, Ac3, Ac1, the threshold of M23C6 and Z-phase, on basis of the computational approach. Meanwhile, the equilibrium cooling as well as Scheil simulations were also considered to perform further predictions based on the different cooling rates. 3) Creep lifetime and microstructural evolution of the Grade 91 steel. In this part, mainly experimental approach was performed on the real creep test from the beginning of the commercial Gr.91 alloys. The alloys were normalized, tempered, welded (Gleeble) and PWHT and finally subjected to the creep lifetime analyses. Finally, all the samples after each process were further characterized based on the OM, XRD and SEM technique to draw final conclusions.

01 COAL, LIGNITE, AND PEAT↗

Fundamentals of Scalable Nanoparticle Assembly in Engineering Polymres

Systematically improving the properties of polymer nanocomposites is contingent on effectively controlling nanoparticle (NP) dispersion; further, it is necessary to attain this at scale if these methods are to impact practical applications. While most past work has focused on amorphous polymers, ≈ 70% of all polymers sold annually are semicrystalline. Inspired by this apparent disconnect, our work in the current DOE funded grant and this renewal proposal employs a novel handle, polymer crystallization, to organize NPs into the various amorphous zones of the lamellar semicrystalline morphology (interlamellar, interfibrillar and interspherulitic domains) of stereoregular polymers. We hypothesize that the isothermal crystallization rate of a polymer host, G, and NP diffusivity, are the two relevant control parameters in this context. In the case where the NPs are miscible in the melt, they remain spatially well-dispersed when the polymer is crystallized at a rate that is fast relative to NP diffusion. In contrast, monolayer-thick NP sheets with intersheet spacing of ~10-100nm form in slowly crystallized samples. This sheet stacking is remarkably similar to that seen in natural materials, e.g., Nacre. There is also ordering of the NPs at the larger interfibrillar scale. Importantly, the relative fraction of engulfed, interlamellar and interfibrillar NPs is determined by G. Further, the modulus of these materials can increase by a factor of 2-3 due to the organization state of the NPs, while leaving fracture toughness unaffected. We have established the broad applicability of this approach in two polymers, polyethylene (PE) and polyethyleneoxide (PEO). To achieve this goal we developed a method for grafting long PE chains from NPs with controlled graft density and molecular weight, giving us the ability to tailor their dispersion in the PE melt prior to crystallization. In this renewal proposal, we will develop the fundamental, quantitative understanding that will allow us to independently tailor polymer crystallization rate, NP diffusivity and NP agglomeration state in semicrystalline polymers so as to facilely control NP ordering and hence properties. A program that tightly integrates experiment and theory is proposed, and a key outcome of this research will be a three-dimensional design map for different regimes of NP organization (and hence properties) that can be achieved by polymer crystallization. A second independent outcome is the role of directional solidification and how it competes with the rates of polymer crystallization and NP mobility to affect the organization of the NP.

36 MATERIALS SCIENCE↗

Giant interfacial spin Hall angle from Rashba-Edelstein effect revealed by the spin Hall Hanle process

The Rashba-Edelstein effect (REE), which generates interfacial spin polarization and subsequent spin current, is a compelling spin-charge conversion mechanism for spintronic applications, since it’s not limited by the elemental spin-orbit couplings. In this work we demonstrate REE at Pt/ferroelectric interfaces by showing a positive correlation between polarization and effective spin Hall angle in the recently elucidated spin Hall Hanle effects (SHHE), in which a Larmor precession of spin polarization in a diffusion process from the interface manifest as magnetoresistance and Hall effect. We show that REE leads to a large enhancement of the effective spin Hall angle of ferroelectric interface Pt/h-LuFeO 3 compared with that of Pt/Al 2 O 3 , without obvious differences in the spin relaxation time. Modeling using SHHEs involving REE as an additional source of interfacial polarization suggests that REE can lead to an interfacial spin Hall angle (0.4 ± 0.1) in Pt/h-LuFeO 3 that is one order of magnitude larger than the bulk value of Pt. Our results demonstrate that a ferroelectric interface can produce large spin-charge conversion and that SHHEs are a sensitive tool for characterizing interfacial spin-transport properties.

36 MATERIALS SCIENCE↗

Implicit and coupled fluid plasma solver with adaptive Cartesian mesh and its applications to non-equilibrium gas discharges

In this work, we present a new fluid plasma solver with adaptive Cartesian mesh (ACM) based on a full-Newton (nonlinear, implicit) scheme for non-equilibrium gas discharge plasma. The electrons and ions are described using drift-diffusion approximation coupled to Poisson equation for the electric field. The electron-energy transport equation is solved to account for electron thermal conductivity, Joule heating, and energy loss of electrons in collisions with neutral species. The rate of electron-induced ionization is a function of electron temperature and could also depend on electron density (important for plasma stratification). The ion and gas temperature are kept constant. The transport equations are discretized using a non-isothermal Scharfetter-Gummel scheme to resolve possible large temperature gradients in the sheaths. We demonstrate the new solver for simulations of direct current (DC) and radiofrequency (RF) discharges. The implicit treatment of the coupled equations allows using large time steps. The full-Newton method (FNM) enables fast nonlinear convergence at each time step, offering significantly improved simulation efficiency. We discuss the selection of time steps for solving different plasma problems. The new solver enables solving several problems we could not solve before with existing software: two- and three-dimensional structures of the entire DC discharges including cathode and anode regions, electric field reversals and double-layer formation, the normal cathode spot and an anode ring, moving striations in diffuse and constricted DC discharges, and standing striations in RF discharges. The developed FNM-ACM technique offers many benefits for tackling the disparity of gas discharge plasma systems' time scales and nonlinearity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Cathode Upcycling for Direct Recycling of Lithium‐Ion Batteries Using a Precipitation Approach

With the increased production of electric vehicles to reduce carbon emissions, the lithium-ion battery market to supply those vehicles has grown dramatically. To enhance battery sustainability and circularity, direct recycling methods aim to recover intact cathode materials. However, end-of-life cathode materials are typically 15–20 years old and often have lower energy density compared to current cathode materials. To address this challenge, a rapid precipitation process is developed to boost energy density by converting low Ni-compositions, LiNi 0.33 Co 0.33 Mn 0.33 O 2 (NMC111), into higher Ni-compositions (NMC622). This process forms a Ni-rich coating on cathode particles that diffuses into the core upon high-temperature relithiation, increasing compositional homogeneity. The upcycling process leverages existing infrastructure, offering low capital cost and minimal additional chemical input. Through ex situ tomographic transmission X-ray microscopy (TXM), 3D Ni:Co elemental mixing is quantified, confirming that elemental content evens at the secondary particle level with a mean NMC622 composition upon relithiation. However, elemental gradients remain in the single crystalline primary particles. Ex situ high-resolution and in situ wide-angle X-ray diffraction reveals concurrent structural changes during the relithiation process. These findings provide key insights into the structural and chemical mechanisms of elemental diffusion to obtain further improvements of increased capacity and retention through compositional conversion of cathode materials.

Cathode Upcycling↗

Evaluating CO 2 -to-formic acid electrocatalysts in different device configurations

We evaluated CO 2 electroreduction differences of three materials in aqueous H-cell, gas diffusion electrode (GDE) half-cell, and full-cell electrolyzer devices. Mass-transport limited catalyst differences in H-cells become more apparent in gas-fed GDE half-cells; however, voltage contributions from device components can mask cathode differences in full-cell devices until high current density.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gamma-Rays from Kilonovae and the Cosmic Gamma-Ray Background

The recent detection of the gravitational-wave event GW170817, produced by the coalescence of two neutron stars, and of its optical–infrared counterpart, powered by the radioactive decay of r-process elements, has opened a new window onto gamma-ray astronomy: the direct detection of photons coming from such decays. In this work, we calculate the contribution of kilonovae to the diffuse gamma-ray background in the MeV range, using recent results on the spectra of the gamma-rays emitted in individual events, and we compare it with that from other sources. We find that the contribution from kilonovae is not dominant in such an energy range, but within current uncertainties, and its addition to other sources might help to fit the observational data.

59 BASIC BIOLOGICAL SCIENCES↗

The Scattered Light Time-history Diagnostic suite at the National Ignition Facility

The Scattered Light Time-history Diagnostic (SLTD) is being implemented at the National Ignition Facility (NIF) to greatly expand the angular coverage of absolute scattered-light measurements for direct- and indirect-drive inertial confinement fusion (ICF) experiments. The SLTD array will ultimately consist of 15 units mounted at a variety of polar and azimuthal angles on the NIF target chamber, complementing the existing NIF backscatter suite. Each SLTD unit collects and diffuses scattered light onto a set of three optical fibers, which transport the light to filtered photodiodes to measure scattered light in different wavelength bands: stimulated Brillouin scattering (350 nm–352 nm), stimulated Raman scattering (430 nm–760 nm), and ω/2 (695 nm–745 nm). SLTD measures scattered light with a time resolution of ~1 ns and a signal-to-noise ratio of up to 500. Currently, six units are operational and recording data. Measurements of the angular dependence of scattered light will strongly constrain models of laser energy coupling in ICF experiments and allow for a more robust inference of the total laser energy coupled to implosions.

47 OTHER INSTRUMENTATION↗

Computational diagnostics for flame acceleration and transition to detonation in a hydrogen/air mixture

A new computational diagnostic method for pressure-induced compressibility is proposed by projecting its local contribution to the chemical explosive mode (CEM) in the chemical explosive mode analysis (CEMA) framework. The new method is validated for the study of detonation development during the deflagration-to-detonation transition (DDT) process. The flame characteristics are identified through the quantification of individual CEM contributions of chemical reaction, diffusion, and pressure-induced compressibility. Numerical simulations are performed to investigate the DDT processes in a stoichiometric hydrogen-air mixture. A Godunov algorithm, fifth-order in space, and third-order in time are used to solve the fully compressible Navier-Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model (CDM) described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The new diagnostic method is first applied to onedimensional (1D) canonical flame configurations followed by two-dimensional (2D) simulations of DDT in an obstructed channel where different detonation initiation scenarios are examined using the new CEMA projection formulation. Detailed examinations of the idealized configuration of detonation initiation through shock focusing mechanism at a flame front are also studied using the new formulation. A comparison of the currently proposed CEMA projection and the original formulation by the authors suggests that including the pressure-induced compressibility is essential for the use of CEMA in DDT process. The results also show that the new formulation of CEMA projection can successively capture the detonation initiation through either a gradient mechanism or a direct initiation mechanism, and therefore can be used as an effective local analytical tool for the computational diagnostics of detonation initiation in a DDT process. It was found that detonation development is characterized by a strong contribution of chemistry role to the CEM which is pivotal to the initiation of detonation. The role of compressibility is found enhanced at the edge of the detonation front where diffusion was found to have minimal effects on detonation development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anomalous hydrodynamics effective actions from holography

We derive an effective action for charged plasmas with an anomalous (abelian) global current charge current using holography. The holographic description is captured by the dynamics of an Einstein-Maxwell-Chern-Simons theory in an asymptotically AdS spacetime. The ’t Hooft anomaly contribution, which is encoded in the Chern-Simons term, contributes at the Gaussian order in the effective action only in the momentum diffusion sector, where it leads to chiral shear waves. However, as we demonstrate, beyond the Gaussian order, there is non-trivial imprint of the parity-violating anomaly term in sound and charge diffusion dynamics as well.

79 ASTRONOMY AND ASTROPHYSICS↗

Effects of unburnt reaction progress on stretch flame dynamics under elevated temperatures

Flames in practical combustors and engines are inevitably subject to the effects of upstream chemical reaction progress and stretch, induced by elevated thermodynamic conditions and flow non-uniformities, respectively. Recent shock tube experiments and simulation studies on flame propagation have shown that flame speed under engine-relevant conditions can be enhanced with non-negligible upstream chemical reaction progress, especially when low-temperature heat release is involved in the unburnt mixture. On the other hand, depending on the mixture equivalence ratio and diluents, nonequidiffusion (including the non-unity Lewis number effect and the preferential diffusion effect) can couple with the flame stretch to fundamentally affect the flame propagation, which can manifest as either facilitation or suppression. Depending on the transport property of a reacting mixture, there hence can be either inhibition or promotion from unburnt reaction progress and stretch effects on flame propagation. In the current work, through one-dimensional numerical simulations of transient planar and spherical flames of n-heptane/air under elevated thermodynamic conditions, the combined effects of upstream chemical reaction progress and stretch on flame propagation are investigated. Results show that for both lean and rich n-heptane/air mixtures, flame speed can be substantially promoted with reaction progress, while the rich mixtures can exhibit opposite stretch dependence after first-stage ignition. Different definitions of effective Lewis number are adopted to explain the change in Markstein length for spherical flame in lean and rich mixtures reformed by the low temperature chemistry. Further, this work fills an important gap in laminar premixed flame research relevant to practical combustion systems and can provide useful insight into local turbulent flame behaviors and phi-sensitivity in engine combustion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Homoepitaxial growth of 9,10-diphenylanthracene

Organic single crystals are often shown to have significantly improved optoelectronic properties over polycrystalline thin films such as exciton diffusivity and carrier mobility. There is growing interest in incorporating such crystals in organic electronics despite a number of challenges. In this work, the homoepitaxial vapor phase growth modes for 9,10-diphenylanthracene (DPA) homoepitaxy are mapped as a function of growth rate and temperature using in situ ultra-low current reflection high energy electron diffraction (RHEED), X-ray diffraction (XRD), and atomic force microscopy (AFM). Vapor phase deposition was performed on free-standing single crystal DPA substrates, which show clear Kikuchi patterns. At room temperature, a transition from Frank-Van der Merwe layer-by-layer growth to step-flow growth is observed as the deposition rate is decreased, while at lower temperatures a Stranski-Krastanov layer-plus-island growth is observed. This is the first demonstration of true step-flow growth from room temperature vapor phase deposition for organic semiconductors and is reminiscent of traditional semiconductor growth regimes. Accordingly, these results could lead to improved control over growth and doping of organic single crystals, and lead to enhanced single crystal organic optoelectronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗