Atomic discreteness and the nature of structural equilibrium in conductance histograms of electromigrated Cu-nanocontacts

We investigate the histograms of conductance values obtained during controlled electromigration thinning of Cu thin films. We focus on the question whether the most frequently observed conductance values, apparent as peaks in conductance histograms, can be attributed to the atomic structure of the wire. To this end we calculate the Fourier transform of the conductance histograms. We find all the frequencies matching the highly symmetric crystallographic directions of fcc-Cu. In addition, there are other frequencies explainable by oxidation and possibly formation of hcp-Cu. With these structures we can explain all peaks occurring in the Fourier transform within the relevant range. The results remain the same if only a third of the samples are included. By comparing our results to the ones available in the literature on work-hardened nanowires we find indications that even at low temperatures of the environment, metallic nanocontacts could show enhanced electromigration at low current densities due to defects enhancing electron scattering

Likelihood-Free Parallel Tempering

Approximate Bayesian Computational (ABC) methods (or likelihood-free methods) have appeared in the past fifteen years as useful methods to perform Bayesian analyses when the likelihood is analytically or computationally intractable. Several ABC methods have been proposed: Monte Carlo Markov Chains (MCMC) methods have been developped by Marjoramet al. (2003) and by Bortotet al. (2007) for instance, and sequential methods have been proposed among others by Sissonet al. (2007), Beaumont et al. (2009) and Del Moral et al. (2009). Until now, while ABC-MCMC methods remain the reference, sequential ABC methods have appeared to outperforms them (see for example McKinley et al. (2009) or Sisson et al. (2007)). In this paper a new algorithm combining population-based MCMC methods with ABC requirements is proposed, using an analogy with the Parallel Tempering algorithm (Geyer, 1991). Performances are compared with existing ABC algorithms on simulations and on a real example

The finite-volume method in computational rheology

The finite volume method (FVM) is widely used in traditional computational fluid dynamics (CFD), and many commercial CFD codes are based on this technique which is typically less demanding in computational resources than finite element methods (FEM). However, for historical reasons, a large number of Computational Rheology codes are based on FEM. There is no clear reason why the FVM should not be as successful as finite element based techniques in Computational Rheology and its applications, such as polymer processing or, more recently, microfluidic systems using complex fluids. This chapter describes the major advances on this topic since its inception in the early 1990’s, and is organized as follows. In the next section, a review of the major contributions to computational rheology using finite volume techniques is carried out, followed by a detailed explanation of the methodology developed by the authors. This section includes recent developments and methodologies related to the description of the viscoelastic constitutive equations used to alleviate the high-Weissenberg number problem, such as the log-conformation formulation and the recent kernel-conformation technique. At the end, results of numerical calculations are presented for the well-known benchmark flow in a 4:1 planar contraction to ascertain the quality of the predictions by this method

Channel Flow of a Tensorial Shear-Thinning Maxwell Model: Lattice Boltzmann Simulations

We introduce a nonlinear generalized tensorial Maxwell-type constitutive equation to describe shear-thinning glass-forming fluids, motivated by a recent microscopic approach to the nonlinear rheology of colloidal suspensions. The model captures a nonvanishing dynamical yield stress at the glass transition and incorporates normal-stress differences. A modified lattice-Boltzmann (LB) simulation scheme is presented that includes non-Newtonian contributions to the stress tensor and deals with flow-induced pressure differences. We test this scheme in pressure-driven 2D Poiseuille flow of the nonlinear generalized Maxwell fluid. In the steady state, comparison with an analytical solution shows good agreement. The transient dynamics after startup and cessation of the pressure gradient are studied; the simulation reproduces a finite stopping time for the cessation flow of the yield-stress fluid in agreement with previous analytical estimates

Lattice Boltzmann Simulations of Liquid Crystal Hydrodynamics

We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow effects and the hydrodynamics of topological defects are naturally included in the simulations, as are viscoelastic properties such as shear-thinning and shear-banding.Comment: 14 pages, 5 figures, Revte

Transport coefficients of multi-particle collision algorithms with velocity-dependent collision rules

Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic multiparticle collisions which depend on the local velocities and densities. Momentum and energy are exactly conserved locally. A general scheme to derive transport coefficients for such biased, velocity dependent collision rules is developed. Analytic expressions for the self-diffusion coefficient and the shear viscosity are obtained, and very good agreement is found with numerical results at small and large mean free paths. The viscosity turns out to be proportional to the square root of temperature, as in a real gas. In addition, the theoretical framework is applied to a two-component version of the model, and expressions for the viscosity and the difference in diffusion of the two species are given.Comment: 31 pages, 8 figures, accepted by J. Phys. Cond. Matte