Piezoelectricity of ordered (ScxGa1-xN) alloys from first principles

First-principles calculations are performed to compute the e₃₃ piezoelectric coefficients of GaN, ScN and (Sc_xGa_1-xN) alloys exhibiting an alternation of hexagonal GaN, with hexagonal ScN along the c-axis. For Sc compositions larger than 50%, each atom has nearly five nearest neighbors (i.e., the ground state exhibits a phase that is five-fold coordinated). On the other hand, Sc-deficient (Sc, Ga) N alloys adopt a ground-state that is four-fold coordinated). The magnitude of e₃₃ in the Sc-deficient ideally ordered (Sc_0.25Ga_0.75N) is found to be larger than the magnitude of the corresponding e₃₃ coefficients resulting from the compositional weighted average over the hexagonal (h-ScN) and the wurtzite (w-GaN) parent compounds. On the other hand, the e₃₃ coefficients of the Sc-rich ordered (Sc_0.75Ga_0.25N) is found to be negligibly small. In addition, e₃₃ piezoelectric coefficients in ordered (Sc_0.5Ga_0.5N) exhibit quite large magnitudes, due to the nonpolar to polar transition occurs at Sc composition x = 0.5, and thus can bridge the corresponding coefficients of (Ga, In) N and ferroelectric alloys. The microscopic origins for this huge enhancement in the piezoelectric behavior in Sc-low and Sc-intermediate alloys and the role of each atom are revealed and discussed.     

Analysis of droplet behavior in a de-oiling hydrocyclone

A mechanical separation process in a de-oiling hydrocyclone is described in which disperse oil droplets are separated from a continuous water phase. This separation process is influenced by droplet breakage and coalescence. Based on experimental data and simulation results in a stirred tank, a modified breakage model, which can be applied to droplet breakage in the de-oiling hydrocyclone, is developed. Then, a simulation model is developed coupling the numerical solution of the flow field in the hydrocyclone based on computational fluid dynamics (CFD) with population balances. The homogenous discrete method and the inhomogeneous discrete method are applied for solving the population balance model (PBM). The investigations show that the numerical results obtained by the simulation model coupled with the modified PBM using the inhomogeneous discrete method are in good accordance with experimental data under a high flow rate. According to this simulation model, the effect of three different inlet designs on the separation efficiency of the de-oiling hydrocyclone has been discussed. The results indicate that the separation efficiency of the de-oiling hydrocyclone can be improved with an appropriate inlet design.     

Unidimensional SPH simulations of reactive shock tubes in an astrophysical perspective

Smoothed Particle Hydrodynamics (SPH) is a Lagrangian method widely used for the modelling of a large variety of astrophysical fluid flows in more than one dimension. Simulations of thermonuclear explosions in stars require, besides the hydrodynamic equations, a realistic equation of state, an energy source term, and a set of nuclear kinetic equations to follow the composition changes of the gas during the explosion. The implementation of a realistic stellar equation of state, and the coupling of hydrodynamics and nuclear burning are investigated in the framework of the simple shock tube geometry. We present and discuss the results of a series of SPH simulations of a detonation in the presence of (1) a single exothermic nuclear reaction, and (2) a restricted network of nuclear reactions. Our results are compared to those of identical simulations performed by other authors using a different hydrodynamic method.     

A penalization method applied to the wave equation

In this Note we investigate the mathematical properties of the volume penalization method applied to the one-dimensional wave equation. Generally speaking, the penalization method allows one to handle complex geometries by simply adding a term to the equation to impose the boundary conditions. We study the convergence of the method with regards to the penalization parameter and we present error and stability analyses for the wave equation. Numerical simulations using a finite difference scheme illustrate the results. To cite this article: A. Paccou et al., C. R. Mecanique 333 (2005).     

Spectral methods for compressible reactive flows

High order simulations are necessary in order to capture fine details in resolving supersonic reactive flows. However, high Mach number compressible flows feature sharp gradients and discontinuities, which present a challenge to successful simulations using high order methods. Spectral methods have proven a powerful tool in simulation of incompressible turbulent flows, and recent advances allow the application of spectral methods to compressible reactive flows. We review the recent advances in the theory and application of spectral methods which allow stable computations of discontinuous phenomena, and the recovery of high order information via postprocessing, and present applications of high Mach number reactive flows. To cite this article: D. Gottlieb, S. Gottlieb, C. R. Mecanique 333 (2005).     

Quelques modèles diffusifs capillaires de type KortewegSome diffusive capillary models of Korteweg type.

The purpose of this Note is to propose new diffusive capillary models of Korteweg type and discuss their mathematical properties. More precisely, we introduce viscous models which provide some additional information on the behavior of the density close to vacuum. We actually prove that if some compatibility conditions between diffusion and capillarity are satisfied, some extra regularity information on a quantity involving the density is available. We obtain a non-trivial equality deduced from the special structure of the momentum equation. This Note generalizes to some extent the authors' previous works on the Korteweg model (with constant capillary coefficient) and on the shallow water equation. To cite this article: D. Bresch, B. Desjardins, C. R. Mecanique 332 (2004).     

Dynamique multi-contact d'un système de solides tridimensionnels rigidesMulti-contact dynamics of a set of three-dimensional rigid bodies

This study is in keeping with the general pattern of dynamical simulations of a set of rigid three-dimensional bodies submitted to unilateral contact constraints with dry friction. An exact formulation (respecting the contact and friction laws) of the problem of predicting the system accelerations and the contact status, in further evolution is proposed. A numerical treatment of this kind of nonlinear problem is presented. This approach is applied to a simple multi-contact example, and yields results in agreement with those of analytical and numerical type, known for this example. To cite this article: C. Le Saux et al., C. R. Mecanique 331 (2003).     

A Comparison of Electron Transfer Kinetics of Three Common Carbon Electrode Surfaces in Acetonitrile and in Room Temperature Ionic Liquid 1‐Butyl‐3‐Methylimidiazonium Hexafluorophosphate: Correlation to Surface Structure and the Limit of the Diffusion Domain Approximation

We report the comparison of electron transfer kinetic parameters of the ferrocene redox couple in both acetonitrile and in room temperature ionic liquid (RTIL) 1‐butyl‐3‐methylimidiazonium hexafluorophosphate ([C₄mim] [PF₆]), using edge plane pyrolytic graphite (EPPG), basal plane pyrolytic graphite (BPPG) and glassy carbon (GC) electrodes. Each electrode surface was characterized using SEM and AFM and the surface morphology was analyzed in terms of surface heterogeneity including the distribution of edge plane defects. The experimental data were modeled using both one and two dimensional simulations to correlate the electron transfer parameters obtained with the different surface structure of each electrode. Furthermore, we show that the diffusion domain approximation (commonly used to accurately simulate electron transfer kinetics at graphitic surfaces) breaks down when a BPPG electrode is used in RTIL and demonstrate the near impossibility of assigning rate constant to the basal plane surface.     

Solving the logit-based stochastic user equilibrium problem with elastic demand based on the extended traffic network model

This paper proposes a novel extended traffic network model to solve the logit-based stochastic user equilibrium (SUE) problem with elastic demand. In this model, an extended traffic network is established by properly adding dummy nodes and links to the original traffic network. Based on the extended traffic network, the logit-based SUE problem with elastic demand is transformed to the SUE problem with fixed demand. Such problem is then further converted to a linearly constrained convex programming and addressed by a predictor–corrector interior point algorithm with polynomial complexity. A numerical example is provided to compare the proposed model with the method of successive averages (MSA). The numerical results indicate that the proposed model is more efficient and has a better convergence than the MSA.     

An explicit recursive formula for computing the normal forms associated with semisimple cases

This paper presents an explicit, computationally efficient, recursive formula for computing the normal forms, center manifolds and nonlinear transformations for general n-dimensional systems, associated with semisimple singularities. Based on the formula, we develop a Maple program, which is very convenient for an end-user who only needs to prepare an input file and then execute the program to “automatically” generate the result. Several examples are presented to demonstrate the computational efficiency of the algorithm.