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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Effect of Ni diffusion annealing temperature on crucial characterization of Bi-2223 superconducting system

In this current work, influence of diffusion annealing temperature (650-850°C) on the electrical, superconducting and structural characterizations of pure and Ni diffused Bi-2223 materials produced by conventional solid-state reaction route is surveyed by dc electrical resistivity (ρ-T), transport critical current density (J{sub c}) and powder X-ray diffraction (XRD) measurements. All the experimental findings indicate that the curial characteristics, being responsible for the novel and feasible applications, improve significantly with the enhancement of the diffusion annealing temperature up to the certain value of 700 °C after which they degrade dramatically, meaning that the properties initially get better and better as a consequence of the penetration of more and more Ni concentrations into the superconducting grains or over grain boundaries in the Bi-2223 crystal matrix. From the diffusion annealing temperature value of 700 °C onwards, the excess penetration of the Ni nanoparticles along with consecutively stacked layers in the Bi-2223 crystal structure is, however, unfavorable for the attractive and feasible applications due to new induced disorders, local structural distortions and artificial dislocations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

CMOS-compatible method for doping of buried vertical polysilicon structures by solid phase diffusion

Polysilicon receives attention nowadays as a means to incorporate 3D-structured photonic devices into silicon processes. However, doping of buried layers of a typical 3D structure has been a challenge. We present a method for doping of buried polysilicon layers by solid phase diffusion. Using an underlying silicon oxide layer as a dopant source facilitates diffusion of dopants into the bottom side of the polysilicon layer. The polysilicon is grown on top of the oxide layer, after the latter has been doped by ion implantation. Post-growth heat treatment drives in the dopant from the oxide into the polysilicon. To model the process, we studied the diffusion of the two most common silicon dopants, boron (B) and phosphorus (P), using secondary ion mass spectroscopy profiles. Our results show that shallow concentration profiles can be achieved in a buried polysilicon layer using the proposed technique. We present a quantitative 3D model for the diffusion of B and P in polysilicon, which turns the proposed method into an engineerable technique.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A computational ab initio study of surface diffusion of sulfur on the CdTe (111) surface

In order to discern the formation of epitaxial growth of CdS shell over CdTe nanocrystals, kinetics related to the initial stages of the growth of CdS on CdTe is investigated using ab-initio methods. We report diffusion of sulfur adatom on the CdTe (111) A-type (Cd-terminated) and B-type (Te-terminated) surfaces within the density functional theory (DFT). The barriers are computed by applying the climbing Nudge Elastic Band (c-NEB) method. From the results surface hopping emerges as the major mode of diffusion. In addition, there is a distinct contribution from kick-out type diffusion in which a CdTe surface atom is kicked out from its position and is replaced by the diffusing sulfur atom. Also, surface vacancy substitution contributes to the concomitant dynamics. There are sites on the B- type surface that are competitively close in terms of the binding energy to the lowest energy site of epitaxy on the surface. The kick-out process is more likely for B-type surface where a Te atom of the surface is displaced by a sulfur adatom. Further, on the B-type surface, subsurface migration of sulfur is indicated. Furthermore, the binding energies of S on CdTe reveal that on the A-type surface, epitaxial sites provide relatively higher binding energies and barriers than on B-type.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Machine learning prediction of self-diffusion in Lennard-Jones fluids

In this work, different machine learning (ML) methods were explored for the prediction of self-diffusion in Lennard-Jones (LJ) fluids. Using a database of diffusion constants obtained from the molecular dynamics simulation literature, multiple Random Forest (RF) and Artificial Neural Net (ANN) regression models were developed and characterized. The role and improved performance of feature engineering coupled to the RF model development was also addressed. The performance of these different ML models was evaluated by comparing the prediction error to an existing empirical relationship used to describe LJ fluid diffusion. It was found that the ANN regression models provided superior prediction of diffusion in comparison to the existing empirical relationships.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Intrinsic anion diffusivity in lead halide perovskites is facilitated by a soft lattice

Significance Understanding and controlling the ion migration in a solid-state semiconductor is essential for device performance in modern photonics, electronics, and optoelectronics. Direct microstructural observation and atomic-scale mechanism of the intrinsic lattice diffusion are still highly challenging. Here, we report the direct visualization of halide anion interdiffusion in CsPbCl 3 –CsPbBr 3 single crystalline nanowire heterojunctions via nanoscale imaging, allowing for the direct measuring of intrinsic lattice diffusivities. The intrinsic halide diffusivities were found to be several orders of magnitudes lower than those reported in polycrystalline thin films. Together with multiscale modeling, we further demonstrate how anionic diffusion in lead halides is determined by low barriers to vacancy hopping and facilitated by the soft perovskite lattice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Single-molecule diffusometry reveals no catalysis-induced diffusion enhancement of alkaline phosphatase as proposed by FCS experiments

Significance Recent experiments have suggested that the energy released by a chemical reaction can propel its enzyme catalyst (for example, alkaline phosphatase). However, this topic remains controversial, partially due to the indirect and ensemble nature of existing measurements. Here, we used recently developed single-molecule approaches to monitor directly the motions of individual proteins in aqueous solution and find that single alkaline phosphatase enzymes do not diffuse faster under catalysis. Instead, we demonstrate that interactions between the fluorescent dye and the enzyme’s substrate can produce the signature of apparent diffusion enhancement in fluorescence correlation spectroscopy, the standard ensemble assay currently used to study enzyme diffusion and indicate that single-molecule approaches provide a more robust means to investigate diffusion at the nanoscale.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cross-correlation analysis of X-ray photon correlation spectroscopy to extract rotational diffusion coefficients

Coefficients for translational and rotational diffusion characterize the Brownian motion of particles. Emerging X-ray photon correlation spectroscopy (XPCS) experiments probe a broad range of length scales and time scales and are well-suited for investigation of Brownian motion. While methods for estimating the translational diffusion coefficients from XPCS are well-developed, there are no algorithms for measuring the rotational diffusion coefficients based on XPCS, even though the required raw data are accessible from such experiments. In this paper, we propose angular-temporal cross-correlation analysis of XPCS data and show that this information can be used to design a numerical algorithm (Multi-Tiered Estimation for Correlation Spectroscopy [MTECS]) for predicting the rotational diffusion coefficient utilizing the cross-correlation: This approach is applicable to other wavelengths beyond this regime. We verify the accuracy of this algorithmic approach across a range of simulated data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

THEORETICAL EXPLANATION OF THE COSMIC-RAY PERPENDICULAR DIFFUSION COEFFICIENT IN THE NEARBY STARBURST GALAXY NGC 253

Diffusion coefficients are usually used to describe the propagation of cosmic rays through the universe. Whereas such transport parameters can be obtained from experiments in the solar system, it is difficult to determine diffusion coefficients in the Milky Way or in external galaxies. Recently, a value for the perpendicular diffusion coefficient in the nearby starburst galaxy NGC 253 has been proposed. In the present paper, we reproduce this value theoretically by using an advanced analytical theory for perpendicular diffusion.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Formation of magnetized prestellar cores with ambipolar diffusion and turbulence

We investigate the roles of magnetic fields and ambipolar diffusion during prestellar core formation in turbulent giant molecular clouds, using three-dimensional numerical simulations. Our simulations focus on the shocked layer produced by a converging large-scale flow and survey varying ionization and the angle between the upstream flow and magnetic field. We also include ideal magnetohydrodynamic (MHD) and hydrodynamic models. From our simulations, we identify hundreds of self-gravitating cores that form within 1 Myr, with masses M ∼ 0.04-2.5 M {sub ☉} and sizes L ∼ 0.015-0.07 pc, consistent with observations of the peak of the core mass function. Median values are M = 0.47 M {sub ☉} and L = 0.03 pc. Core masses and sizes do not depend on either the ionization or upstream magnetic field direction. In contrast, the mass-to-flux ratio does increase with lower ionization, from twice to four times the critical value. The higher mass-to-flux ratio for low ionization is the result of enhanced transient ambipolar diffusion when the shocked layer first forms. However, ambipolar diffusion is not necessary to form low-mass supercritical cores. For ideal MHD, we find similar masses to other cases. These masses are one to two orders of magnitude lower than the value M {sub mag,} {sub sph} = 0.007B {sup 3}/(G {sup 3/2}ρ{sup 2}) that defines a magnetically supercritical sphere under post-shock ambient conditions. This discrepancy is the result of anisotropic contraction along field lines, which is clearly evident in both ideal MHD and diffusive simulations. We interpret our numerical findings using a simple scaling argument that suggests that gravitationally critical core masses will depend on the sound speed and mean turbulent pressure in a cloud, regardless of magnetic effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Modeling convective core overshoot and diffusion in Procyon constrained by asteroseismic data

We compare evolved stellar models, which match Procyon's mass and position in the HR diagram, to current ground-based asteroseismic observations. Diffusion of helium and metals along with two conventional core overshoot descriptions and the Kuhfuss nonlocal theory of convection are considered. We establish that one of the two published asteroseismic data reductions for Procyon, which mainly differ in their identification of even versus odd l values, is a significantly more probable and self-consistent match to our models than the other. The most probable models according to our Bayesian analysis have evolved to just short of turnoff, still retaining a hydrogen convective core. Our most probable models include Y and Z diffusion and have conventional core overshoot between 0.9 and 1.5 pressure scale heights, which increases the outer radius of the convective core by between 36% and 43%, respectively. We discuss the significance of this comparatively higher than expected core overshoot amount in terms of internal mixing during evolution. The parameters of our most probable models are similar regardless of whether adiabatic or nonadiabatic model p-mode frequencies are compared to the observations, although, the Bayesian probabilities are greater when the nonadiabatic model frequencies are used. All the most probable models (with or without core overshoot, adiabatic or nonadiabatic model frequencies, diffusion or no diffusion, including priors for the observed HRD location and mass or not) have masses that are within 1σ of the observed mass 1.497 ± 0.037 M {sub ☉}.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Particle energization during solar maximum: Diffusive shock acceleration at multiple shocks

We present a model for the acceleration of particles at multiple shocks using an approach related to box models. A distribution of particles is diffusively accelerated inside the box while simultaneously experiencing decompression through adiabatic expansion and losses from the convection and diffusion of particles out of the box by either the method used in Melrose and Pope and Pope and Melrose or by the approach introduced in Zank et al. where we solve the transport equation by a method analogous to operator splitting. The second method incorporates the additional loss terms of convection and diffusion and allows for the use of a variable time between shocks. We use a maximum injection energy (E{sub max}) appropriate for quasi-parallel and quasi-perpendicular shocks. We provide a preliminary application of the diffusive acceleration of particles by multiple shocks with frequencies appropriate for solar maximum.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Diffusion and stochastic island generation in the magnetic field line random walk

The cross-field diffusion of field lines in stochastic magnetic fields described by the 2D+slab model is studied using a semi-analytic statistical approach, the decorrelation trajectory method. We show that field line trapping and the associated stochastic magnetic islands strongly influence the diffusion coefficients, leading to dependences on the parameters that are different from the quasilinear and Bohm regimes. A strong amplification of the diffusion is produced by a small slab field in the presence of trapping. The diffusion regimes are determined and the corresponding physical processes are identified.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Perpendicular diffusion of energetic particles in noisy reduced magnetohydrodynamic turbulence

A model for noisy reduced magnetohydrodynamic turbulence was recently proposed. This model was already used to study the random walk of magnetic field lines. In the current article we use the same model to investigate the diffusion of energetic particles across the mean magnetic field. To compute the perpendicular diffusion coefficient, two analytical theories are used, namely, the Non-Linear Guiding Center theory and the Unified Non-Linear Transport (UNLT) theory. It is shown that the two theories provide different results for the perpendicular diffusion coefficient. We also perform test-particle simulations for the aforementioned turbulence model. We show that only the UNLT theory describes perpendicular transport accurately, confirming that this is a powerful tool in diffusion theory.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A BABCOCK–LEIGHTON SOLAR DYNAMO MODEL WITH MULTI-CELLULAR MERIDIONAL CIRCULATION IN ADVECTION- AND DIFFUSION-DOMINATED REGIMES

Babcock–Leighton type-solar dynamo models with single-celled meridional circulation are successful in reproducing many solar cycle features. Recent observations and theoretical models of meridional circulation do not indicate a single-celled flow pattern. We examine the role of complex multi-cellular circulation patterns in a Babcock–Leighton solar dynamo in advection- and diffusion-dominated regimes. We show from simulations that the presence of a weak, second, high-latitude reverse cell speeds up the cycle and slightly enhances the poleward branch in the butterfly diagram, whereas the presence of a second cell in depth reverses the tilt of the butterfly wing to an antisolar type. A butterfly diagram constructed from the middle of convection zone yields a solar-like pattern, but this may be difficult to realize in the Sun because of magnetic buoyancy effects. Each of the above cases behaves similarly in higher and lower magnetic diffusivity regimes. However, our dynamo with a meridional circulation containing four cells in latitude behaves distinctly differently in the two regimes, producing solar-like butterfly diagrams with fast cycles in the higher diffusivity regime, and complex branches in butterfly diagrams in the lower diffusivity regime. We also find that dynamo solutions for a four-celled pattern, two in radius and two in latitude, prefer to quickly relax to quadrupolar parity if the bottom flow speed is strong enough, of similar order of magnitude as the surface flow speed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Diffusive cosmic-ray acceleration at relativistic shock waves with magnetostatic turbulence

The analytical theory of diffusive cosmic-ray acceleration at parallel stationary shock waves with magnetostatic turbulence is generalized to arbitrary shock speeds V{sub s}=β{sub 1}c, including, in particular, relativistic speeds. This is achieved by applying the diffusion approximation to the relevant Fokker–Planck particle transport equation formulated in the mixed comoving coordinate system. In this coordinate system, the particle's momentum coordinates p and μ=p{sub ∥}/p are taken in the rest frame of the streaming plasma, whereas the time and space coordinates are taken in the observer's system. For magnetostatic slab turbulence, the diffusion–convection transport equation for the isotropic (in the rest frame of the streaming plasma) part of the particle's phase space density is derived. For a step-wise shock velocity profile, the steady-state diffusion–convection transport equation is solved. For a symmetric pitch-angle scattering Fokker–Planck coefficient, D{sub μμ}(−μ)=D{sub μμ}(μ), the steady-state solution is independent of the microphysical scattering details. For nonrelativistic mono-momentum particle injection at the shock, the differential number density of accelerated particles is a Lorentzian-type distribution function, which at large momenta approaches a power-law distribution function N(p⩾p{sub c})∝p{sup −ξ} with the spectral index ξ(β{sub 1})=1+[3/(Γ{sub 1}√(r{sup 2}−β{sub 1}{sup 2})−1)(1+3β{sub 1}{sup 2})]. For nonrelativistic (β{sub 1}≪1) shock speeds, this spectral index agrees with the known result ξ(β{sub 1}≪1)≃(r+2)/(r−1), whereas for ultrarelativistic (Γ{sub 1}≫1) shock speeds the spectral index value is close to unity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

INCORPORATING AMBIPOLAR AND OHMIC DIFFUSION IN THE AMR MHD CODE RAMSES

We have implemented non-ideal magnetohydrodynamics (MHD) effects in the adaptive mesh refinement code RAMSES, namely, ambipolar diffusion and Ohmic dissipation, as additional source terms in the ideal MHD equations. We describe in details how we have discretized these terms using the adaptive Cartesian mesh, and how the time step is diminished with respect to the ideal case, in order to perform a stable time integration. We have performed a large suite of test runs, featuring the Barenblatt diffusion test, the Ohmic diffusion test, the C-shock test, and the Alfven wave test. For the latter, we have performed a careful truncation error analysis to estimate the magnitude of the numerical diffusion induced by our Godunov scheme, allowing us to estimate the spatial resolution that is required to address non-ideal MHD effects reliably. We show that our scheme is second-order accurate, and is therefore ideally suited to study non-ideal MHD effects in the context of star formation and molecular cloud dynamics.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Cooperative diffusion in body-centered cubic iron in Earth and super-Earths’ inner core conditions

Abstract The physical chemistry of iron at the inner-core conditions is key to understanding the evolution and habitability of Earth and super-Earth planets. Based on full first-principles simulations, we report cooperative diffusion along the longitudinally fast ⟨ 111 ⟩ directions of body-centered cubic (bcc) iron in temperature ranges of up to 2000–4000 K below melting and pressures of ∼300–4000 GPa. The diffusion is due to the low energy barrier in the corresponding direction and is accompanied by mechanical and dynamical stability, as well as strong elastic anisotropy of bcc iron. These findings provide a possible explanation for seismological signatures of the Earth’s inner core, particularly the positive correlation between P wave velocity and attenuation. The diffusion can also change the detailed mechanism of core convection by increasing the diffusivity and electrical conductivity and lowering the viscosity. The results need to be considered in future geophysical and planetary models and should motivate future studies of materials under extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Bragg coherent diffraction imaging of iron diffusion into gold nanocrystals

Understanding how diffusion takes place within nanocrystals is of great importance for their stability and for controlling their synthesis. In this study, we used the strain sensitivity of Bragg coherent diffraction imaging (BCDI) to study the diffusion of iron into individual gold nanocrystals in situ at elevated temperatures. The BCDI experiments were performed at the I-07 beamline at Diamond Light Source, UK. The diffraction pattern of individual gold nanocrystals was measured around the (11-1) Bragg peak of gold before and after iron deposition as a function of temperature and time. Phase retrieval algorithms were used to obtain real space reconstructions of the nanocrystals from their measured diffraction patterns. Alloying of iron with gold at sample temperatures of 300 °C–500 °C and dealloying of iron from gold at 600 °C were observed. The volume of the alloyed region in the nanocrystals was found to increase with the dose of iron. However, no significant time dependence was observed for the structure following each iron deposition, suggesting that the samples reached equilibrium relatively quickly. The resulting phase distribution within the gold nanocrystals after the iron depositions suggests a contraction due to diffusion of iron. Furthermore, our results show that BCDI is a useful technique for studying diffusion in three dimensions and alloying behaviour in individual crystalline grains.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗