Analysis of interdiffusion via isolated vacancies in strongly ionic crystals

In this paper, we analyse chemical interdiffusion in strongly ionic crystals for diffusion couples AY _m –BY _m , where A and B have the same charge numbers. We employ the exact sum rule given by Moleko and Allnatt relating the phenomenological coefficients for diffusion in the multicomponent random alloy via the agency of monovacancies. It is shown that the ratio of the intrinsic diffusivities can be expressed very simply in terms of the atom–vacancy exchange frequencies without correlation terms. For the case of an immobile anion sublattice and making use of a highly accurate diffusion kinetics theory due to Moleko et al., it is shown that the interdiffusivity is principally proportional only to the off-diagonal phenomenological coefficient relating the two cations.     

Simple stochastic models showing strong anomalous diffusion

We show that strong anomalous diffusion, i.e. where is a nonlinear function of q, is a generic phenomenon within a class of generalized continuous-time random walks. For such class of systems it is possible to compute analytically where n is an integer number. The presence of strong anomalous diffusion implies that the data collapse of the probability density function cannot hold, a part (sometimes) in the limit of very small , now . Moreover the comparison with previous numerical results shows that the shape of is not universal, i.e., one can have systems with the same but different F. Received 14 April 2000     

A systematic elimination procedure for Ito stochastic differential equations and the adiabatic approximation

We study a class of nonlinear Ito stochastic differential equations (with possibly state dependent diffusion coefficients), in which the variables can be divided into linearly damped (slaved) variables s and linearly undamped variablesu (order parameters). We devise a systematic and constructive procedure to eliminate the slaved variables. We take explicit time and chance dependence of the slaved variables into account, the latter via a family of diffusion processesZ _t ^(v) . These act as fluctuating coefficients of the Center Manifolds _t=s(u _t, t,Z _t ^(v) (v=2, 3, ...)) and appear explicitly in the elimination procedure. We show how in the Ito calculus fluctuating and deterministic coefficients of the Center Manifold are more completely separated than in the previously treated Stratonovich case [1]. The adiabatic approximation is defined as a partial summation of the elimination expansion and the stochastic generalization ofs=0 is derived. We show how thus ambiguity of stochastic calculi is removed. Closed form summations are given in two examples. We briefly indicate the potential use of perturbation theory techniques in the systematic elimination procedure.     

On the down-sampling of diffusion MRI data along the angular dimension

BackgroundIt has been established that the diffusion gradient directions in diffusion MRI should be uniformly distributed in 3D spherical space, so that orientation-dependent diffusion properties (e.g., fractional anisotropy or FA) can be properly quantified. Sometimes the acquired data need to be down-sampled along the angular dimension before computing diffusion properties (e.g., to exclude data points corrupted by motion artifact; to harmonize data obtained with different protocols). It is important to quantitatively assess the impact of data down-sampling on measurement of diffusion properties.Materials and methodsHere we report 1) a numerical procedure for down-sampling diffusion MRI (e.g., for data harmonization), and 2) a spatial uniformity index of diffusion directions, aiming to predict the quality of the chosen down-sampling schemes (e.g., from data harmonization; or rejection of motion corrupted data points). We quantitatively evaluated human diffusion MRI data, which were down-sampled from 64 or 60 diffusion gradient directions to 30 directions, in terms of their 1) FA value accuracy (using fully-sampled data as the ground truth), 2) FA fitting residuals, and 3) spatial uniformity indices.ResultsOur experimental data show that the proposed spatial uniformity index is correlated with errors in FA obtained from down-sampled diffusion MRI data. The FA fitting residuals that are typically used to assess diffusion MRI quality are not correlated with either FA errors or spatial uniformity index.ConclusionsThese results suggest that the spatial uniformity index could be more valuable in assessing quality of down-sampled diffusion MRI data, as compared with FA fitting residual measures. We expect that our implemented software procedure should prove valuable for 1) guiding data harmonization for multi-site diffusion MRI studies, and 2) assessing the impact of rejecting motion corrupted data points on the accuracy of diffusion measures.     

On the relation between a fluctuating diffusion equation and long time tails in stationary random media

Ernst, Machta, Dorfman, and van Beijeren [J. Stat. Phys. 34:477 (1984);35:413 (1984)] have proposed that diffusion in a stationary random medium is described by a fluctuating diffusion equation involving a coarse-grained local diffusion coefficient K(r) and free volume fraction(r). We show that for a particular class of models [lattice diffusion with random transition rates and constant(r)], their prediction for the long time tail in the velocity autocorrelation function is the correct asymptotic limit.     

Temperature and orientation dependences of the grain-boundary diffusion coefficient of antimony in copper bicrystals

An investigation is made of the diffusion of antimony through the bulk and along grain boundaries in copper bicrystals containing a symmetric 〈100〉 misorientation boundary with misorientation angles from 20 to 37.2°. The bicrystals are grown by the method of horizontal zone recrystallization. The temperature range for these studies is 480–580 °C, where the solubility of Sb in Cu is about 6 atomic % and practically temperature-independent. The concentration profiles are obtained by x-ray spectral microanalysis, and the grain-boundary diffusion parameters are computed by the method of Whipple and Suzuoka. The orientation dependence of the triple product P=sδD _b (where s is the segregation coefficient, δ the width of the grain boundary, and D _b the grain-boundary diffusion coefficient) is nonmonotonic, with a maximum for the special ∑5 misorientation boundary (36.9°). The effective activation energy for grain-boundary diffusion ranges from ∼70 kJ/mol for ∑5 to140 kJ/mol for general boundaries. Fiz. Tverd. Tela (St. Petersburg) 39, 1153–1157 (July 1997)     

Twin walls in anorthoclase are enriched in alkali and depleted in Ca and Al

Abstract

Composition profiles have been measured in transformation twin walls of the albite type in anorthoclase. Regions close to the walls between two twin domains are enriched in K and Na and depleted in Ca and Al. Microanalysis experiments show high mobility of alkali cations close to twin boundaries. Twin walls are generated via the displacive phase transition C2/m?C[lbar] in Al, Si disordered feldspar, and the chemical heterogeneity is a fingerprint for the subsequent diffusion of alkali and earth alkali ions during the cooling history of the sample.     

Radiation-induced conduction in quantum-confined p +-n silicon junctions

Electron-beam diagnostics are used to study the radiation-induced conduction of supershallow p ⁺-n silicon junctions obtained by nonequilibrium boron diffusion. Current-voltage (I–V) characteristics of radiation-induced conduction of a both forward-and reverse-biased p ⁺-n junction are demonstrated for the first time, which has been made possible by the presence of self-organized transverse quantum wells inside a supershallow p ⁺ diffusion profile. The variation of the dark-current I–V characteristics with electron irradiation dose shows that formation of self-organized longitudinal quantum wells inside supershallow p ⁺ diffusion profiles favors an increase of the breakdown voltage in p ⁺-n silicon junctions. Fiz. Tverd. Tela (St. Petersburg) 41, 1871–1874 (October 1999)     

Large-scale amplification of a magnetic field by turbulent helicity fluctuations

In this paper the procedure of large-scale averaging of the magnetic-field diffusion equation with the α-term curlα(r,t)B(r,t) is used to show that a nonuniform distribution of the turbulent helicity fluctuations (more precisely, the fluctuations of the coefficient α) with a zero average value gives rise to large-scale amplification of the initial magnetic field. A detailed study is carried out of the dependence of the resulting large-scale α effect on the characteristics of the correlator 〈〈α(r, t)α(r″,t″)〉〉 in a rotating medium with a nonuniform distribution of the angular velocity ω=ω(ρ,z) (ρ is the distance for the rotation axis z). The effect of helicity fluctuations and the diffusion coefficient on the turbulent diffusion process is also investigated. Zh. éksp. Teor. Fiz. 116, 85–104 (July 1999)     

Experimental observations of methane–oxygen diffusion flame structure in a sub-millimetre microburner

We examine the structure of confined, laminar methane–oxygen diffusion flames in an alumina microburner with a sub-millimetre dimension. To minimize termination of gas-phase combustion via surface radical quenching, the reactor walls are chemically treated and annealed. We show, through chemiluminescent images, that gas-phase methane–oxygen diffusion flames exist in the microburner without the need for catalytic reaction. However, their structure differs from the continuous laminar diffusion flame profiles that we would expect in a similar burner configuration on a macroscopic scale. Instead, we observe a sequence of isolated reaction zones structures (flame cells) that form along the length of the microburner combustion channel aligned in the direction of the gas flow. This form of cellular diffusion flame instability appears to be unique to wall-confined combustion in microscale devices. The number of flame cells observed depends on the inlet gas velocities and initial mixture strengths.     

Simultaneous Raman/LIF measurements of major species and NO in turbulent H2/air diffusion flames

A single-pulse spontaneous Raman scattering apparatus, based on a flashlamp-pumped dye laser, was used to determine the concentrations of the major species and the temperature in turbulent H₂/N₂/air jet diffusion flames. The concentrations of nitric oxide were simultaneously measured by Laser-Induced Fluorescence (LIF) after excitation of theA ^{2 +}–X ² transition with a Nd: YAG-pumped dye laser. Some fundamentals of the employed methods, including the calibration procedure, quenching corrections, and accuracy are discussed. Besides a detailed study of the experimental technique, a main goal of the presented investigations was the generation of comprehensive data sets of high accuracy from well-defined turbulent flames which allow for a quantitative comparison with model calculations. Two flames with different fuel dilution and Reynolds numbers were investigated in a pattern of typically 100 measuring locations each comprising 300 single shots. In addition, four flames with different flow velocities but same fuel composition were compared with respect to their temperature and NO concentration profiles. The results show that differential diffusion plays an important role in these flames, especially near the flame base, where the temperature is increased above the adiabatic flame temperature and deviations from adiabatic equilibrium are large. The correlations between NO and mixture fraction and NO and temperature reveal characteristic features of the different flames.     

Density-Dependent Diffusion in the Periodic Lorentz Gas

We study the deterministic diffusion coefficient of the two-dimensional periodic Lorentz gas as a function of the density of scatterers. Based on computer simulations, and by applying straightforward analytical arguments, we systematically improve the Machta–Zwanzig random walk approximation [Phys. Rev. Lett. 50:1959 (1983)] by including microscopic correlations. We furthermore, show that, on a fine scale, the diffusion coefficient is a non-trivial function of the density. On a coarse scale and for lower densities, the diffusion coefficient exhibits a Boltzmann-like behavior, whereas for very high densities it crosses over to a regime which can be understood qualitatively by the Machta–Zwanzig approximation.     

A review of chemical diffusion: Criticism and limits of simplified methods for diffusion coefficient calculation

A review of the physics and modelling of mass diffusion involving different gaseous chemical species is firstly proposed. Both accurate and simplified models for mass diffusion involve the calculation of individual species diffusion coefficients. Since these are computationally expensive, in CFD they are commonly estimated by assuming constant Lewis or Schmidt numbers for each chemical species. The constant Lewis number assumption is particularly used. As a matter of fact, these assumptions have never been theoretically justified nor verified in practical flames. The only published information are the first observations by Smooke and Giovangigli about the Lewis number against temperature distributions in methane–air premixed and counterflow diffusion one-dimensional flames. The aim of this work is to verify these assumptions. Functional dependences of molecular properties appearing in these numbers are made explicit to show that while Sc _i depends only on composition, Le _i depends also on temperature and therefore it certainly cannot be assumed constant in a flame. Then, accurately calculating molecular properties, distributions of these characteristic numbers against temperature are obtained a posteriori from numerical simulations of different flames, premixed and non-premixed, and burning different fuels. For non-premixed flames, individual species Lewis number distributions are broad for most of the species considered in this article, whilst they are tight for premixed flames. Some attention is focused on the particular shape of Lewis distributions in non-premixed flames: they are characterized by four or five (when extinction is experienced) branches associated to precise regions in the flame (basically, lean, rich and stoichiometric combusting zones). Instead, the Schmidt distributions are always tighter, also when extinctions take place: for many species they can be approximatively assumed constant. Finally, a simplified procedure to estimate individual species diffusion coefficients is suggested, assuming the median of non-premixed flame Schmidt distributions has a constant value for each chemical species.     

Different ways of dealing with Compton scattering and positron annihilation experimental data

Different ways of dealing with one-dimensional (1D) spectra, measured e.g., in the Compton scattering or angular correlation of positron annihilation radiation (ACAR) experiments, are presented. Using the example of divalent hexagonal close packed metals, we show what kind of information on the electronic structure one can get from 1D profiles interpreted in terms of either 2D or 3D momentum densities.2D and 3D densities are reconstructed from merely two and seven 1D profiles, respectively. Applied reconstruction techniques are particular solutions of the Radon transform in terms of orthogonal Gegenabauer polynomials. We propose their modification connected with so-called two-step reconstruction.The analysis is performed both in the extended p and reduced k zone schemes. It is demonstrated that if the positron wave function or many-body effects are strongly momentum dependent, analysis of 2D densities folded into k space may lead to wrong conclusions concerning the Fermi surface. In the case of 2D ACAR data in Mg, we found very strong many-body effects. PACS 71.18.+y; 13.60.Fz; 87.59.Fm     

Molecular motions in liquid NOF3

The rotational behaviour of NOF₃ is derived from the band contour analysis of the Raman spectra recorded over the liquid phase. The angular momentum correlation times derived from the J diffusion model show us that this C _3v molecule rotates almost isotropically. The band profiles are interpreted in terms of the rough hard sphere model.     

On the Evaluation of the Evolution Operator Z Reg( R 2, R 1) in the Diakonov–Petrov Approach to the Wilson Loop

We evaluate the evolution operator Z _Reg(R ₂,R ₁) introduced by Diakonov and Petrov for the definition of the Wilson loop in terms of a path integral over gauge degrees of freedom. We use the procedure suggested by Diakonov and Petrov (Physics Letters B 224 (1989) 131) and show that the evolution operator vanishes. PACS numbers: 11.10.-z; 11.15.-q; 12.38.-t; 12.38.Aw; 12.90.+b.     

Influence of local nonequilibrium on the rapid solidification of binary alloys

A local-nonequilibrium model of the diffusion of a solute during the rapid solidification of a binary alloy is considered. The model has two characteristic parameters: the diffusion velocity through the interface V _Di and the diffusion velocity in the bulk of the liquid phase V _D. The influence of local nonequilibrium on the separation of an impurity, the stability of the interface, and the dependence of the temperature of the interface on the velocity of the solidification front is investigated. A comparison with experiment is made. Zh. Tekh. Fiz. 68, 45–52 (March 1998)     

Topological orbifold models and quantum cohomology rings

We discuss the topological sigma model on an orbifold target space. We describe the moduli space of classical minima for computing correlation functions involving twisted operators, and show, through a detailed computation of an orbifold ofCP ¹ by the dihedral groupD ₄, how to compute the complete ring of observables. Through this procedure, we compute all the rings of dihedralCP ¹ orbifolds. We then considerCP ²/D ₄, and show how the techniques of topologicalanti-topological fusion might be used to compute twist field correlation functions for nonabelian orbifolds.Supported in part by Fannie and John Hertz Foundation