First-principles study of the (0 0 1) surface of cubic SrZrO3

Density functional calculations have been used to investigate the (0 0 1) surface of cubic SrZrO₃ with both SrO and ZrO₂ termination. Surface structure and electronic structure have been obtained. The SrO surface is found to be similar to its counterpart in SrTiO₃, while there are marked differences between the ZrO₂ and TiO₂ terminations in SrZrO₃ and SrTiO₃, respectively, concerning surface relaxation and rumpling. For the ZrO₂-terminated surface of SrZrO₃, the covalency of the interaction between the outmost Zr and the O beneath is enhanced as a result of their bond contraction. The band gap reduction and the presence of the surface states are also discussed in relation with the behavior of the electrostatic potential.     

Quenching of the Haldane gap in LiVSi<Subscript>2</Subscript>O<Subscript>6</Subscript> and related compounds

We report results of susceptibility χ and ⁷Li NMR measurements on LiVSi₂O₆. The temperature dependence of the magnetic susceptibility χ(T) exhibits a broad maximum, typical for low-dimensional magnetic systems. Quantitatively it is in agreement with the expectation for an S=1 spin chain, represented by the structural arrangement of V ions. The NMR results indicate antiferromagnetic ordering below T_N=24 K. The intra- and interchain coupling J and J_p for LiVSi₂O₆, and also for its sister compounds LiVGe₂O₆, NaVSi₂O₆ and NaVGe₂O₆, are obtained via a modified random phase approximation which takes into account results of quantum Monte Carlo calculations. While J_p is almost constant across the series, J varies by a factor of 5, decreasing with increasing lattice constant along the chain direction. The comparison between experimental and theoretical susceptibility data suggests the presence of an easy-axis magnetic anisotropy, which explains the formation of an energy gap in the magnetic excitation spectrum below T_N, indicated by the variation of the NMR spin-lattice relaxation rate at T≪T_N.     

Initiation of petroleum formation and antioxidant function – a DFT study of sulfur?sulfur bond dissociation enthalpies

Experimental studies showed that sulfur radicals play the vital role in petroleum formation. 1 Sulfur‐ centered radicals also exhibit activities in antioxidant functions. Here we conduct a theoretical investigation of their precursor‐disulfides. By investigation into substituent effect on sulfur? sulfur bond dissociation enthalpies (S? S BDEs), we would like to find the most effective provider for sulfur radicals. In the present work, 50 alpha‐substituted disulfides and 16 para‐substituted aryl disulfides are studied systematically, with the general formula XS‐SX or HS‐SX. The substituent effect on S? S BDEs is found to be very eminent, ranging from 33.2 to 75.0 kcal/mol for alpha‐substituted disulfide, and from 43.7 to 59.7 kcal/mol for para‐substituted phenyl disulfides. We also evaluate the performance of 44 density functional methods to get an accurate prediction. A further study indicates that substituents play a major role in radical energies, instead of molecule energies, which is substantiated by the good linearity between XS‐SX bond dissociation enthalpy (BDE) and HS‐SX BDE. Copyright © 2007 John Wiley & Sons, Ltd.     

Diffusion in flashing periodic potentials

The one-dimensional overdamped Brownian motion in a symmetric periodic potential modulated by external time-reversible noise is analyzed. The calculation of the effective diffusion coefficient is reduced to the mean first passage time problem. We derive general equations to calculate the effective diffusion coefficient of Brownian particles moving in arbitrary supersymmetric potential modulated by: (i) an external white Gaussian noise and (ii) a Markovian dichotomous noise. For both cases the exact expressions for the effective diffusion coefficient are derived. We obtain acceleration of diffusion in comparison with the free diffusion case for fast fluctuating potentials with arbitrary profile and for sawtooth potential in case (ii). In this case the parameter region where this effect can be observed is given. We obtain also a finite net diffusion in the absence of thermal noise. For rectangular potential the diffusion slows down, for all parameters of noise and of potential, in comparison with the case when particles diffuse freely.     

Monte Carlo studies of the square Ising model with next-nearest-neighbor interactions

We apply a new entropic scheme to study the critical behavior of the square-lattice Ising model with nearest- and next-nearest-neighbor antiferromagnetic interactions. Estimates of the present scheme are compared with those of the Metropolis algorithm. We consider interactions in the range where superantiferromagnetic (SAF) order appears at low temperatures. A recent prediction of a first-order transition along a certain range (0.5–1.2) of the interaction ratio (R=J_nnn/J_nn) is examined by generating accurate data for large lattices at a particular value of the ratio (R=1). Our study does not support a first-order transition and a convincing finite-size scaling analysis of the model is presented, yielding accurate estimates for all critical exponents for R=1. The magnetic exponents are found to obey “weak universality” in accordance with a previous conjecture.     

Atomistic modeling of Zn deposition on the low index faces of Cu

The formation process of Zn/Cu surface alloys is investigated using the Bozzolo-Ferrante-Smith (BFS) method for alloys. The effects of the crystallographic orientation on the deposition process, formation of surface alloys as a function of temperature and coverage, Zn surface migration, and interdiffusion in the Cu substrate, are modeled and discussed with atom-by-atom energy analyses and large scale simulations.     

Radiometrische Bandwaage mit Rechnerschaltkreis zur Signalaufbereitung

Es wird eine radiometrische Bandwaage zur Koksaustragsmengen-Messung in BHT-Kokereien beschrieben. Voranstellend werden einige analytische Ausdrücke zur theoretischen Behandlung dieses Bandwaagentyps mitgeteilt. Die Waage zeichnet sich durch hohe Stabilität der Anzeige, durch die Möglichkeit des routinemäßigen Umsetzens von Meßstelle zu Meßstelle innerhalb kurzer Zeit und durch einen relativ kleinen Wägefehler (Meßunsicherheit ≦ 2,9%) aus. Die Signalaufbereitung innerhalb der Elektronik erfolgt durchgängig digital unter Verwendung eines Rechnerschaltkreises.     

Algebraic approach and coherent states for a relativistic quantum particle in cosmic string spacetime

We study a relativistic quantum particle in cosmic string spacetime in the presence of a magnetic field and a Coulomb-type scalar potential. It is shown that the radial part of this problem possesses the su(1,1)$su(1,1)$ symmetry. We obtain the energy spectrum and eigenfunctions of this problem by using two algebraic methods: the Schrödinger factorization and the tilting transformation. Finally, we give the explicit form of the relativistic coherent states for this problem.     

Comparison of Several Spatial Discretizations for the Navier–Stokes Equations

Grid convergence studies for subsonic and transonic flows over airfoils are presented in order to compare the accuracy of several spatial discretizations for the compressible Navier–Stokes equations. The discretizations include the following schemes for the inviscid fluxes: (1) second-order-accurate centered differences with third-order matrix numerical dissipation, (2) the second-order convective upstream split pressure scheme (CUSP), (3) third-order upwind-biased differencing with Roe's flux-difference splitting, and (4) fourth-order centered differences with third-order matrix numerical dissipation. The first three are combined with second-order differencing for the grid metrics and viscous terms. The fourth discretization uses fourth-order differencing for the grid metrics and viscous terms, as well as higher-order approximations near boundaries and for the numerical integration used to calculate forces and moments. The results indicate that the discretization using higher-order approximations for all terms is substantially more accurate than the others, producing less than two percent numerical error in lift and drag components on grids with less than 13,000 nodes for subsonic cases and less than 18,000 nodes for transonic cases. Since the cost per grid node of all of the discretizations studied is comparable, the higher-order discretization produces solutions of a given accuracy much more efficiently than the others.     

Lie-optics, geometrical phase and nonlinear dynamics of self-focusing and soliton evolution in a plasma

It is useful to state propagation laws for a self-focusing laser beam or a soliton in group-theoretical form to be called Lie-optical form for being able to predict self-focusing dynamics conveniently and amongst other things, the geometrical phase. It is shown that the propagation of the gaussian laser beam is governed by a rotation group in a non-absorbing medium and by the Lorentz group in an absorbing medium if the additional symmetry of paraxial propagation is imposed on the laser beam. This latter symmetry, however, needs care in its implementation because the electromagnetic wave of the laser sees a different refractive index profile than the laboratory observer in this approximation. It is explained how to estimate this non-Taylor paraxial power series approximation. The group theoretical laws so-stated are used to predict the geometrical or Berry phase of the laser beam by a technique developed by one of us elsewhere. The group-theoretical Lie-optic (or ABCD) laws are also useful in predicting the laser behavior in a more complex optical arrangement like in a laser cavity etc. The nonlinear dynamical consequences of these laws for long distance (or time) predictions are also dealt with. Ergodic dynamics of an ensemble of laser beams on the torus during absorptionless self-focusing is discussed in this context. From the point of view of new physics concepts, we introduce a stroboscopic invariant torus and a stroboscopic generating function in classical mechanics that is useful for long-distance predictions of absorptionless self-focusing.