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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 973 records · Page 54
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The small-voxel tracking algorithm for simulating chemical reactions among diffusing molecules

Simulating the evolution of a chemically reacting system using the bimolecular propensity function, as is done by the stochastic simulation algorithm and its reaction-diffusion extension, entails making statistically inspired guesses as to where the reactant molecules are at any given time. Those guesses will be physically justified if the system is dilute and well-mixed in the reactant molecules. Otherwise, an accurate simulation will require the extra effort and expense of keeping track of the positions of the reactant molecules as the system evolves. One molecule-tracking algorithm that pays careful attention to the physics of molecular diffusion is the enhanced Green's function reaction dynamics (eGFRD) of Takahashi, Tănase-Nicola, and ten Wolde [Proc. Natl. Acad. Sci. U.S.A. 107, 2473 (2010)]. We introduce here a molecule-tracking algorithm that has the same theoretical underpinnings and strategic aims as eGFRD, but a different implementation procedure. Called the small-voxel tracking algorithm (SVTA), it combines the well known voxel-hopping method for simulating molecular diffusion with a novel procedure for rectifying the unphysical predictions of the diffusion equation on the small spatiotemporal scale of molecular collisions. Indications are that the SVTA might be more computationally efficient than eGFRD for the problematic class of non-dilute systems. A widely applicable, user-friendly software implementation of the SVTA has yet to be developed, but we exhibit some simple examples which show that the algorithm is computationally feasible and gives plausible results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Effects of spin diffusion on electron spin relaxation time measured with a time-resolved microscopic photoluminescence technique

We performed measurements at room temperature for a GaAs/AlGaAs multiple quantum well grown on GaAs(110) using a time-resolved microscopic photoluminescence (micro-PL) technique to find what effects spin diffusion had on the measured electron spin relaxation time, τ{sub s}, and developed a method of estimating the spin diffusion coefficient, D{sub s}, using the measured data and the coupled drift-diffusion equations for spin polarized electrons. The spatial nonuniformities of τ{sub s} and the initial degree of electron spin polarization caused by the pump intensity distribution inside the focal spot were taken into account to explain the dependence of τ{sub s} on the measured spot size, i.e., a longer τ{sub s} for a smaller spot size. We estimated D{sub s} as ∼100 cm{sup 2}/s, which is similar to a value reported in the literature. We also provided a qualitative understanding on how spin diffusion lengthens τ{sub s} in micro-PL measurements.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Self-similar and diffusive expansion of nonextensive plasmas

Exact analytical self-similar solution is presented for free collisionless expansion of a two-component plasma of inertial ions and nonextensive electrons into vacuum, using the generalized nonextensive velocity distribution for electrons. Furthermore, a hydrodynamic model of plasma expansion in the presence of the ambipolar diffusion caused by collisions among the plasma species, such as electrons and ions, is developed and a Fokker-Planck-like generalized diffusion equation for steady-state expansion of a nonextensive electron-ion plasma is derived. For the case of generalized statistics and in the absence of particle diffusion, the density, velocity, electric potential, and field of expansion profiles are exactly obtained and studied in terms of the self-similar parameter. It is found that superthermal electrons lead to an accelerated expansion of plasma compared to that of Maxwellian electrons. It is also revealed that the nonextensivity parameter plays a fundamental role on the density, velocity, electric potential, and field configuration of the expansion. Therefore, one is able to distinguish three different regimes q < 1, q = 1, and q > 1 for expansion corresponding to sub-nonextensive, extensive, and super-nonextensive statistical profiles for electrons, respectively. Current research can provide useful information and suggests techniques for investigation of the involved statistical mechanism on the role of the energetic electron fluid in the expansion of plasma in strong pulsed laser-matter interaction experiments. It is also shown that the particle diffusion expansion mechanism becomes more dominant for relatively large values of the nonextensivity parameter, q.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effects of diffusion barriers on reaction wave stability in Co/Al reactive multilayers

Bimetallic, reactive multilayers are uniformly structured materials composed of alternating sputter-deposited layers that may be ignited to produce self-propagating mixing and formation reactions. These nanolaminates are most commonly used as rapid-release heat sources. The specific chemical composition at each metal/metal interface determines the rate of mass transport in a mixing and formation reaction. The inclusion of engineered diffusion barriers at each interface will not only inhibit solid-state mixing but also may impede the self-propagating reactions by introducing instabilities to wavefront morphology. Here, this work examines the effect of adding diffusion barriers on the propagation of reaction waves in Co/Al multilayers. The Co/Al system has been shown to exhibit a reaction propagation instability that is dependent on the bilayer thickness, which allows for the occurrence of unstable modes in otherwise stable designs from the inclusion of diffusion barriers. Based on the known stability criteria in the Co/Al multilayer system, the way in which the inclusion of diffusion barriers changes a multilayer's heat of reaction, thermal conductivity, and material mixing mechanisms can be determined. These factors, in aggregate, lead to changes in the wavefront velocity and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion

The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.

Anomalous diffusion↗
DOE OSTI2014

Al and Zn Impurity Diffusion in Binary and Ternary Magnesium Solid-Solutions

Magnesium alloys are considered for implementation into structural components where energy-efficiency and light-weighting are important. Two of the most common alloying elements in magnesium alloys are Aluminum and Zinc. The present work examines impurity diffusion coefficients of Al and Zn in Mg(Zn) and Mg(Al) binary solid solutions, respectively. Experimental investigation is carried out with ternary diffusion couples with polycrystalline alloys. Concentration profiles were measured by electron microprobe micro-analysis and the impurity diffusion coefficients were determined by the Hall Method. Results of Al and Zn impurity diffusion in Mg solid solutions are reported, and examined as a function of composition of Mg solid solution.

aluminum↗
DOE OSTI2014

Secondary Ion Mass Spectrometry for Mg Tracer Diffusion: Issues and Solutions

A Secondary Ion Mass Spectrometry (SIMS) method has been developed to measure stable Mg isotope tracer diffusion. This SIMS method was then used to calculate Mg self- diffusivities and the data was verified against historical data measured using radio tracers. The SIMS method has been validated as a reliable alternative to the radio-tracer technique for the measurement of Mg self-diffusion coefficients and can be used as a routine method for determining diffusion coefficients.

diffusion↗
DOE OSTI2023

The Riddle of Dark LLZO: Cobalt Diffusion in Garnet Separators of Solid‐State Lithium Batteries

Abstract Solid‐state batteries (SSBs) with a Li 7 La 3 Zr 2 O 12 (LLZO) garnet electrolyte are attracting much attention as robust and safe alternative to conventional lithium‐ion batteries. Technical challenges in the practical implementation of garnet SSBs are related to the need for high‐temperature sintering, which often leads to undesirable chemical reactions with the cathode material. While these reactions are well understood for composite cathodes, very little is known about similar processes between cathode and separator during battery fabrication. This work focuses on understanding the processes between the composite LiCoO 2 ‐LLZO cathode and the LLZO separator and how they affect the battery performance. The extensive diffusion of Co‐ions within LLZO, which leads to the often‐observed LLZO darkening, is shown to have a significant impact on ionic conductivity, electronic conductivity, and dendrite stability of the separator. Experimental data coupled with large‐scale molecular dynamics simulations uncover the diffusion mechanism for Co‐ions and identify secondary phases that form during these interactions. In addition to extensive Co‐ion diffusion within the grains, a non‐uniform segregation of Co‐ions at grain boundaries is found leading to the formation of three distinct Co‐containing phases. This work offers a general approach to studying the fundamental ion diffusion processes that occur during the fabrication of oxide SSBs.

electrochemical properties↗
DOE OSTI2017

Quantification of Sheet Resistance in Boron-Diffused Silicon Using Micro-Photoluminescence Spectroscopy at Room Temperature

A micro-photoluminescence-based technique is presented, to quantify and map sheet resistances of boron-diffused layers in silicon solar cell precursors with micron-scale spatial resolution at room temperature. The technique utilizes bandgap narrowing effects in the heavily-doped layers, yielding a broader photoluminescence spectrum at the long-wavelength side compared to the spectrum emitted from lightly doped silicon. By choosing an appropriate spectral range as a metric to assess the doping density, the impacts of photon reabsorption on the analysis can be avoided; thus, an accurate characterization of the sheet resistance can be made. This metric is demonstrated to be better representative of the sheet resistance than the surface doping density or the total dopant concentration of the diffused layer. The technique is applied to quantify sheet resistances of 12-um-wide diffused fingers in interdigitated back-contact solar cell precursors and large diffused areas. The results are confirmed by both 4-point probe and time-of-flight secondary-ion mass spectrometry measurements. Lastly, the practical limitations associated with extending the proposed technique into an imaging mode are presented and explained.

14 SOLAR ENERGY↗
DOE OSTI2018

An Investigation of Chaotic Diffusion in a Family of Hamiltonian Mappings Whose Angles Diverge in the Limit of Vanishingly Action

The chaotic diffusion for a family of Hamiltonian mappings whose angles diverge in the limit of vanishingly action is investigated by using the solution of the diffusion equation. The system is described by a two-dimensional mapping for the variables action, I, and angle, θ and controlled by two control parameters: (i) ϵ, controlling the nonlinearity of the system, particularly a transition from integrable for ϵ=0 to non-integrable for ϵ≠0 and; (ii) γ denoting the power of the action in the equation defining the angle. For ϵ≠0 the phase space is mixed and chaos is present in the system leading to a finite diffusion in the action characterized by the solution of the diffusion equation. The analytical solution is then compared to the numerical simulations showing a remarkable agreement between the two procedures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Quantum Transmission Conditions for Diffusive Transport in Graphene with Steep Potentials

We present a formal derivation of a drift-diffusion model for stationary electron transport in graphene, in presence of sharp potential profiles, such as barriers and steps. Assuming the electric potential to have steep variations within a strip of vanishing width on a macroscopic scale, such strip is viewed as a quantum interface that couples the classical regions at its left and right sides. In the two classical regions, where the potential is assumed to be smooth, electron and hole transport is described in terms of semiclassical kinetic equations. The diffusive limit of the kinetic model is derived by means of a Hilbert expansion and a boundary layer analysis, and consists of drift-diffusion equations in the classical regions, coupled by quantum diffusive transmission conditions through the interface. The boundary layer analysis leads to the discussion of a four-fold Milne (half-space, half-range) transport problem.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Hermite analogs of the lowest order Raviart–Thomas mixed method for convection–diffusion equations

The Raviart–Thomas mixed finite-element method of the lowest order (Raviart and Thomas in mixed finite-element methods for second-order elliptic problems, Lecture Notes in mathematics, Springer, New York, 1977) commonly known as the RT{sub 0} method, is a well-established and popular numerical tool to solve diffusion-like problems providing flux continuity across inter-element boundaries. Douglas and Roberts extended the method to the case of more general second-order boundary-value problems including the convection–diffusion equations (cf. this journal Douglas in Comput Appl Math 1:91–103; 1982). The main drawback of these methods, however, is the poor representation of the primal variable by piecewise constant functions. The Hermite analog of the RT{sub 0} method for treating pure diffusion phenomena proposed in Ruas (J Comput Appl Math, 246:234–242; 2013) proved to be a valid alternative to attain higher order approximation of the primal variable while keeping intact the matrix structure and the quality of the discrete flux variable of the original RT{sub 0} method. Non-trivial extensions of this method are studied here that can be viewed as Hermite analogs of the two Douglas and Roberts’ versions of the RT{sub 0} method, to solve convection–diffusion equations. A detailed convergence study is carried out for one of the Hermite methods, and numerical results illustrate the performance of both of them, as compared to each other and to the corresponding mixed methods.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Interpenetrated Structures for Enhancing Ion Diffusion Kinetics in Electrochemical Energy Storage Devices

The architectural design of electrodes offers new opportunities for next-generation electrochemical energy storage devices (EESDs) by increasing surface area, thickness, and active materials mass loading while maintaining good ion diffusion through optimized electrode tortuosity. However, conventional thick electrodes increase ion diffusion length and cause larger ion concentration gradients, limiting reaction kinetics. We demonstrate a strategy for building interpenetrated structures that shortens ion diffusion length and reduces ion concentration inhomogeneity. This free-standing device structure also avoids short-circuiting without needing a separator. The feature size and number of interpenetrated units can be adjusted during printing to balance surface area and ion diffusion. Starting with a 3D-printed interpenetrated polymer substrate, we metallize it to make it conductive. This substrate has two individually addressable electrodes, allowing selective electrodeposition of energy storage materials. Using a Zn//MnO 2 battery as a model system, the interpenetrated device outperforms conventional separate electrode configurations, improving volumetric energy density by 221% and exhibiting a higher capacity retention rate of 49% compared to 35% at temperatures from 20 to 0 °C. Our study introduces a new EESD architecture applicable to Li-ion, Na-ion batteries, supercapacitors, etc.

25 ENERGY STORAGE↗
DOE OSTI2017

Effect of nickel on point defects diffusion in Fe – Ni alloys

Iron-Nickel alloys are perspective alloys as nuclear energy structural materials because of their good radiation damage tolerance and mechanical properties. Understanding of experimentally observed features such as the effect of Ni content to radiation defects evolution is essential for developing predictive models of radiation. Recently an atomic-scale modelling study has revealed one particular mechanism of Ni effect related to the reduced mobility of clusters of interstitial atoms in Fe-Ni alloys. In this paper we present results of the microsecond-scale molecular dynamics study of point defects, i.e. vacancies and self-interstitial atoms, diffusion in Fe-Ni alloys. It is found that the addition of Ni atoms affects diffusion processes: diffusion of vacancies is enhanced in the presence of Ni, whereas diffusion of interstitials is reduced and these effects increase at high Ni concentration and low temperature. As a result, the role of Ni solutes in radiation damage evolution in Fe-Ni alloys is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion

We study the time behavior of the Fokker–Planck equation in Zwanzig’s rule (the backward-Ito’s rule) based on the Langevin equation of Brownian motion with an anomalous diffusion in a complex medium. The diffusion coefficient is a function in momentum space and follows a generalized fluctuation–dissipation relation. We obtain the precise time-dependent analytical solution of the Fokker–Planck equation and at long time the solution approaches to a stationary power-law distribution in nonextensive statistics. As a test, numerically we have demonstrated the accuracy and validity of the time-dependent solution. - Highlights: • The precise time-dependent solution of the Fokker–Planck equation with anomalous diffusion is found. • The anomalous diffusion satisfies a generalized fluctuation–dissipation relation. • At long time the time-dependent solution approaches to a power-law distribution in nonextensive statistics. • Numerically we have demonstrated the accuracy and validity of the time-dependent solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An accurate and asymptotically compatible collocation scheme for nonlocal diffusion problems

Here, in this paper, we develop and analyze a collocation scheme for solving the linear nonlocal diffusion problem with general kernels. To approximate the nonlocal diffusion operator, we take a classic trapezoidal rule based on the linear interpolation as the starting point, and then carefully derive a new improved quadrature rule, which is not only more accurate but also could avoid the evaluations of singular integrals. We then use this rule to construct a collocation scheme for solving the nonlocal diffusion equations, that produces a symmetric positive definite stiffness matrix with Toeplitz structure. The proposed scheme is rigorously shown to be of second order accurate with respect to the mesh size for the nonlocal problem with fixed horizon, and in particular, it can achieve higher order accuracy for the commonly used kernels in the literature. Furthermore, we also prove that the scheme is asymptotically compatible, i.e., the approximate solution of the nonlocal diffusion problem converges to the exact solution of the corresponding local PDE problem when the horizon and the mesh size both go to zero. Finally, numerical experiments are presented to verify the theoretical results.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

High efficiency screen-printed n-type silicon solar cell using co-diffusion of APCVD boron emitter and POCl 3 back surface field

We present the fabrication and analysis of Passivated Emitter and Rear Totally Diffused (PERT) solar cells on n-type silicon using a co-diffusion process. In a single high temperature step, a BSG/SiO x stack deposited by APCVD and a POCl 3 back surface field diffuse into the wafer to form the boron doped emitter and phosphorus doped back surface field. The SiO x layer on top of BSG acts as a masking layer to prevent cross-doping of phosphorus as well as a blocking layer for boron out-diffusion. This resulted in an initial sheet resistance of 76 Ω with good uniformity and a final p + emitter sheet resistance of 97 Ω after boron rich layer removal. Additionally, bulk lifetime was investigated before and after the high temperature step that resulted in an increase from 1.2 ms to 1.5 ms due to a POCl 3 gettering effect. Finally, a peak cell efficiency of 20.3% was achieved and each recombination component in terms of saturation current density was calculated and analyzed to understand the cell for further efficiency enhancement.

14 SOLAR ENERGY↗
DOE OSTI2022

Anisotropic thermal diffusivity and conductivity in SiC/SiC tubes studied by infrared imaging and X-ray computed tomography

Traditional flash diffusivity evaluation of thermal diffusivity/conductivity of composite tubes require machining of specimens. For a thin-wall tube, this method can only be used to obtain through-thickness transport property. A novel method to evaluate anisotropic thermal diffusivity in a composite tube has been developed. Braided SiC/SiC composite tubes were subjected to a xenon flash heating pulse. A high-speed, high-sensitivity infrared camera was used to measure surface temperature changes as a function of time and nondestructively detect subsurface defects/damages, such as macroscopic pores. Standard reference material (Pyroceram 9606) and curved SiC/SiC composite tube specimens were used to validate thermal diffusivity obtained from infrared imaging. Unlike the traditional method, there is no need prepare special specimens, and thermal diffusivity values in three orientations are obtained after a single flash. A finite element analysis model based on x-ray computed tomography scans was developed to simulate the heat transfer. In conclusion, this technique is significant in assessing thermal conductivity and inspecting the health of ceramic tubes during and after service.

36 MATERIALS SCIENCE↗