Interaction of point defects in ferroelectrics -parameter identification and simulation

Ferroelectric materials are used in a wide field of applications, where they are exposed to a high number of mechanical and electrical load cycles. This involves degradation of the material and a decrease of the electromechanical coupling capability, which is usually called electric fatigue. The causes are assumed to be ionic and electronic charge carriers, which interact with each other, with microstructural elements in the bulk and with interfaces. Accumulation of defects can lead to degradation, mechanical damage and dissociation reactions, for more details see e.g. [3]. In order to get a better understanding of the defect accumulation processes, a model based on material forces is used in [6] to simulate the interaction of defects in periodic and in infinite cells. Applying thermodynamically reasonable kinetic laws, defect migration is simulated in a deterministic way in order to understand the general tendency of defect formations. The transversally isotropic material is modelled with linear electromechanical coupling. Here, the defect parameters used in the continuum model are obtained by fitting the results of molecular dynamics (MD) simulations to the continuous spatial fields. Transferring data from the atomic to the continuum level is a field of active research and no unique solution can be presented. On the atomic level, Coulomb–interaction causes a displacement field incompatible to an elastic solution. To address this difficulty, the volume change of a domain around the defect is used to determine defect parameters. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

An atomic-continuum multiscale modeling approach for interfacial thermal behavior between materials

The aim of this paper is to provide a systematic method to perform interfacial thermal behavior between materials. A multiscale modeling method is proposed to investigate the interfacial thermal properties about copper nano interface structure. The interface stress element (ISE) method is set as a coupling button to a span-scale model combined with molecular dynamics (MD) and finite element (FE) methods. The handshake regions can simulate the structure transfer properties between the transition with MD and ISE, ISE and FE. The multiscale model is used to calculate the interfacial thermal characters under different temperatures. Some examples about numerical experiments with copper materials demonstrate the performance of MD–ISE–FE multiscale model is more successful compared with the approach applying MD–FE model. The results indicate that the accuracy of the MD–ISE–FE model is higher than that of MD–FE mode. This investigation implies a potential possibility of multiscale analysis from atomic to continuum scales.     

Molecular dynamics and finite elements: an approach to couple different worlds

The procedure proposed here couples a continuum with a particle region by introducing an overlapping bridging domain where both regions exchange information. Beyond existing methods, the particle region is computed by Molecular Dynamics (MD) at finite temperature, using a code that has been developed by our co-workers of the Theoretical Physical Chemistry Group at TU Darmstadt. It is also used in the wide field of physical chemistry for various approaches. In contrast to MD procedures employing periodic boundary conditions (PBC), stochastic boundary conditions (SBC) allow for the definition of static anchor points. These additional artificial particles are coupled to the continuum part and serve as information transmitter. The continuum is treated classically by the Finite Element Method (FEM) which has been adapted based on the Arlequin and the bridging domain method. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Arnol′d Diffusion in a Pendulum Lattice

The main model studied in this paper is a lattice of pendula with a nearest‐neighbor coupling. If the coupling is weak, then the system is near‐integrable and KAM tori fill most of the phase space. For all KAM trajectories the energy of each pendulum stays within a narrow band for all time. Still, we show that for an arbitrarily weak coupling of a certain localized type, the neighboring pendula can exchange energy. In fact, the energy can be transferred between the pendula in any prescribed way. © 2014 Wiley Periodicals, Inc.     

Paramagnetic Meissner effect of highT c superconductors II

A range of powdered Bi:2 212 samples exhibiting the paramagnetic Meissner effect (PME) are systematically examined. Interpretation of the results is made in terms of a phenomenological model in which there is a concentration within the material of small local moments that can be polarized during a field cooling. Information about the magnitudes of these local m0oments and their distribution are deduced. Relations between the local moments and the particle sizes, the weak link, oxygen content and the interactions between the local moments are also discussed. Comparison of the results from small particles and bulk samples shows that conclusions obtained from small particle experiments are reliable and universal.     

Statistical energy analysis by finite elements for middle frequency vibration

Statistical energy analysis (SEA) is commonly used in industry to predict high-frequency vibrational response of structures. Since only local modes are used in SEA, only high-frequency responses can be predicted. This study extends SEA to the middle-frequency region by additionally using global modes. Methods using impedance matrices that can be found by NASTRAN are developed. Then the results are post processed to determine coupling loss factors.     

Interface boundary value problem for the Navier-Stokes equations in thin two-layer domains

We study a system of 3D Navier-Stokes equations in a two-layer parallelepiped-like domain with an interface coupling of the velocities and mixed (free/periodic) boundary condition on the external boundary. The system under consideration can be viewed as a simplified model describing some features of the mesoscale interaction of the ocean and atmosphere. In case when our domain is thin (of order ε), we prove the global existence of the strong solutions corresponding to a large set of initial data and forcing terms (roughly, of order ε^−2/3). We also give some results concerning the large time dynamics of the solutions. In particular, we prove a spatial regularity of the global weak attractor.     

On the dissipative effect of a magnetic field in a Mindlin-Timoshenko plate model

In this paper we are concerned with a linear model for the magnetoelastic interactions in a two-dimensional electrically conducting Mindlin-Timoshenko plate. The magnetic field that permeates the plate consists of a non-stationary part and a uniform (constant) part. When the uniform magnetic field is aligned with the mid-plane of the plate, a strongly interactive system emerges with direct coupling between the elastic field and the magnetic field occurring in all the equations of the system. The unique solvability of the model is established within the framework of semigroup theory. Spectral analysis methods are used to show strong asymptotic stability and determine the polynomial decay rate of weak solutions.     

基于机器学习的智能TWAP和VWAP算法的研究及应用

TWAP与VWAP算法为两类较常见的经典交易算法.传统的VWAP算法在TWAP算法的基础上,大多使用预测日内成交量分布的方法指导算法下单.传统成交量分布的预测效果严重依赖于市场交易惯性,但交易量分布受到日内诸多突发因素的影响,导致算法对市场突发状况的应对能力较弱.本文对传统TWAP与VWAP算法进行改进,利用滚动的1分钟粒度高频实时资金博弈数据,基于Logistic分类器训练量价模型,以该预测结果为入参构建最优化期望执行均价模型,求出当下各个价格档位对应委托数量的最优解.通过相对高频的分钟级价格预测机制,保证算法实时跟踪市场行情走势并寻求相对优势的交易机会.该算法经测试可以稳定地跑赢市场均价,具备推广应用的可行性.     

Polaron with at most one phonon in the weak coupling limit

We introduce the polaron model with at most one phonon from the H. Fröhlich polaron Hamiltonian by eliminating contributions from more than two phonons. Spectral properties of this 0,1-phonon polaron model are investigated. It is clarified that, in the weak coupling region, the lowest energy and the effective mass obtained from the 0,1-phonon polaron model agree with those of the H. Fröhlich polaron Hamiltonian.     

Excitation of spatiotemporal structures in elastic electroactive contractile fibers

The spatiotemporal structures induced by a weak localized stimulus in excitable contractile fibers are studied by using a two-component reaction–diffusion model with global coupling. The character of the induced structures is analyzed, and the regimes of excitation spreading over the fiber are determined depending on the global coupling strength and the contraction type (associated with the mechanical fiber fixation conditions). It is shown that the global coupling can lead to long-lasting transient dynamics and new oscillatory attractor modes.     

Analysis of free-edge effects by boundary finite element method

The scaled boundary finite element method is a novel semi-analytical analysis technique that combines the advantages of the finite element method and the boundary element method. Only a part of the boundary of the considered domain has to be discretized but nevertheless the method is solely finite element based. The governing equations are solved in the so-called scaling direction analytically, whereas a finite element approximation of the solution is performed in the circumferential directions, which form the boundary of the considered domain. Thus, the numerical effort can be reduced considerably when handling stress concentration problems such as e.g. the free-edge effect in laminated plates. In order to analyze the free-edge effect in a semi-infinite half plane, some kinematic coupling equations have to be introduced, that not only couple the degrees of freedom on the boundary, but also within the non-discretized domain. The implementation of kinematic coupling equations within the method is presented. Finally, the efficiency of the new approach is shown in some benchmark examples. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

FEM-BEM coupling with non-conforming interfaces

In order to treat wave propagation phenomena in coupled domains, a combined approach of Finite Element Methods (FEM) and Boundary Element Methods (BEM) is presented. The coupling is done within the framework of Tearing and Interconnecting methods (FETI/BETI), which are special non-overlapping domain decomposition methods. The coupling conditions are incorporated in a weak sense, which allows non-conforming interface discretization, i.e., the Mortar Method is used. A numerical example is given to verify the algorithm. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Quadrupole interaction of Co59 in cobaltic complexes

Quadrupole coupling constants of Co⁵⁹ has been measured in several octahedral cobaltic complexes. The compounds are diamagnetic and polycrystalline in nature. The magnitudes of the coupling constants were evaluated assumingη as zero. The temperature variation of the coupling constants are correlated with the nature of Co-ligand bond and molecular motions in the solid.     

A BE based finite element for crack propagation processes

A boundary element based finite macro element for the simulation of 3D crack propagation in the framework of linear elastic fracture mechanics is presented. While the major part of the numerical model is discretized with finite elements, a small domain containing the crack is meshed with boundary elements. By means of the Symmetric Galerkin BEM a stiffness formulation for the cracked BE domain is obtained which enables a direct FEM/BEM coupling. All necessary operations for the crack propagation are carried out within this boundary element based finite macro element and exploit the potential of the boundary integral formulation. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Numerical modeling of atomistic-to-continuum coupling based on bridging domain method

Nano-submodeling is an approach that enables insertion of nano-refined submodel (atomistic) in the global model (continuum). In this work analysis of the spurious effects that may arise in the concurrent atomistic-to-continuum coupling is performed. The coupling is based on the overlapping domain decomposition (ODD) method called bridging domain [1, 2] (similar is Arlequin [3] method) where different models are overlapped and the displacements compatibility is enforced via Lagrange multipliers (LM). Some coupling options such as energy weighting, coupling zone geometry and LM field interpolation are tested. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Multiscale method based on discontinuous Galerkin methods for homogenization problems

We propose a multiscale method for elliptic problems with highly oscillating coefficients based on a coupling of macro and micro methods in the framework of the heterogeneous multiscale method. The macro method, defined on a macroscopic triangulation, aims at recovering the effective (homogenized) solution of an unknown macro model. The unspecified data of this model are computed by micro methods on sampling domains during the macro assembly process. In this Note, we show how to construct such a coupling with a discontinuous macro finite element space. We show that the flux information needed in this formulation in order to impose weak interelement continuity can be recovered from the known micro calculations on the sampling domains. A fully discrete analysis is presented. To cite this article: A. Abdulle, C. R. Acad. Sci. Paris, Ser. I 346 (2008).     

Optimized prediction model for concrete dam displacement based on signal residual amendment

The traditional statistical model of concrete dam's displacement monitoring is used widely in hydraulic engineering. However, the forecasting precision of the conventional calculation model is poor due to the antiquated method of information mining and weak generalization capacity. Furthermore, the uncertain chaos effect implied in residual sequence is also intractable for modeling. In consideration of the nonlinearity, time variation, and unsteadiness of the chaotic characteristics of a dam time series, multiscale wavelet technology is used to decompose and reconstruct the residuals of multiple regression models. The fitting prediction of the low-frequency autocorrelation part is completed through the linear training ability of the autoregressive integrated moving average (ARIMA) model, and the support vector machine (SVM) regression model is constructed to optimize and process the nonlinear high-frequency signal. Then, a combined forecasting model for concrete dam's displacement based on signal residual amendment is established. The analysis of an engineering example indicates that the combined model built in this study can identify the time–frequency nonlinear characteristics of the prototype monitoring signal well, thus improving its fitting precision, antinoise ability, and robustness. In addition, the combined mathematical model established in this study is improved and developed for application to the prediction analysis of the effect quantities of other hydraulic structures.