Toughening effect of ferroelectric ceramics induced by domain switching and dislocations

The multi-scale analysis of fracture toughness of ferroelectric ceramics under complicate mechanical–electrical coupling effect is carried out in this paper. The generalized stress intensity factor (SIF) arising from spontaneous strains and polarization transformation in switching domain zones is accurately obtained by using an extended Eshelby theory. Taking BaTiO₃ ferroelectric ceramic for example, it is discovered that the crack propagation can be induced by domain switching arising from negative electrical field when the crack surface is parallel to the isotropic plane, and the obtained critical electric displacement intensity factor (EDIF) approximates closely to that obtained by the Green’s function method. Additionally, as pinning dislocations and slip dislocations can strongly influence properties of ferroelectric devices and induce the property degradation, it is necessary to investigate the dislocation toughening effects on fatigue and fracture mechanisms. The results show that the dislocation shielding and anti-shielding effects on mode II SIF, mode I SIF and EDIF are obviously different when a dislocation locates at a position near the crack tip. Through the calculation of the critical applied EDIF for crack propagation by using mechanical energy release rate (MERR) theory, it is discovered that the slip angles obviously influence fracture toughness, and the mode II SIF arising from dislocation has little influence on fracture toughness, however, the mode I SIF and EDIF arising from dislocation have great influences on fracture toughness.     

Fracture toughness investigations of ferroelectric materials considering effects on macro- and micro-scale

In the present work we study toughness variation of ferroelectric materials (PZT-5H) considering different scales for different poling and loading conditions. On the macro-scale we apply an extended theory of stresses at interfaces in dielectric solids. Further, on the micro-scale, nonlinear effects are introduced by applying the small scale switching approximation. The analysis is done considering the full anisotropy and electromechanical coupling of the material. (© 2012 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

畴极化转动对多晶铁电材料断裂特性的影响

主要基于细观力学方法揭示了畴极化转动对多晶铁电陶瓷的各向异性断裂特性的平均影响。首先,用Eshelby-Mori-Tanaka理论和统计模型分析了无穷大铁电材料体中一椭球夹杂的内、外电弹性场,得到畴极化转动对电弹性场的平均影响;其次,推导了等效多晶铁电陶瓷中含一钱币状裂纹的裂纹扩展力(能量释放率)G_ext,并用它估计了畴极化转动对多晶铁电陶瓷断裂特性的影响。对BaTiO₃陶瓷中裂纹扩展力的计算结果表明,对多晶铁电材料断裂特性分析必须考虑畴极化转动的影响。计算结果得出了与实验相一致的结论:在受较小的力时,外加电场对裂纹扩展产生较大的影响,而且在某种程度上能促进了裂纹扩展。     

A boundary layer theory for diffusively perturbed transport around a heteroclinic cycle

We consider a two‐dimensional transport equation subject to small diffusive perturbations. The transport equation is given by a Hamiltonian flow near a compact and connected heteroclinic cycle. We investigate approximately harmonic functions corresponding to the generator of the perturbed transport equation. In particular, we investigate such functions in the boundary layer near the heteroclinic cycle; the space of these functions gives information about the likelihood of a particle moving a mesoscopic distance into one of the regions where the transport equation corresponds to periodic oscillations (i.e., a “well” of the Hamiltonian). We find that we can construct such approximately harmonic functions (which can be used as “corrector functions” in certain averaging questions) when certain macroscopic “gluing conditions” are satisfied. This provides a different perspective on some previous work of Freidlin and Wentzell on stochastic averaging of Hamiltonian systems. © 2004 Wiley Periodicals, Inc.     

A tetragonal switching model for ferroelectric materials

In this work a tetragonal material model for ferroelectric materials including a microscopically motivated switching criterion is presented. The resulting formulation is able to describe ferroelectric switching effects on a microscopic scale under consideration of the natural tetragonal structure of the ferroelectric material. (© 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase field modeling of domain evolution in ferroelectric materials in the context of size effects

Phase field modeling provides an efficient tool for the study of domain evolution in ferroelectric materials. Such models naturally introduce an inner length scale which represents the width of the interfaces between domains (domain walls). This inner length scale is of the order of a few unit cells, i.e. about 0.8 nm–2 nm. The focus of this contribution is on size effects in a) the switching behavior of ferroelectric thin films and b) the microstructure evolution in ferroelectric nanodots. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Evolution of microstructure in unstable porous media flow: A relaxational approach

We study the flow of two immiscible fluids of different density and mobility in a porous medium. If the heavier phase lies above the lighter one, the interface is observed to be unstable. The two phases start to mix on a mesoscopic scale and the mixing zone grows in time—an example of evolution of microstructure. A simple set of assumptions on the physics of this two‐phase flow in a porous medium leads to a mathematically ill‐posed problem—when used to establish a continuum free boundary problem. We propose and motivate a relaxation of this “nonconvex” constraint of a phase distribution with a sharp interface on a macroscopic scale. We prove that this approach leads to a mathematically well‐posed problem that predicts shape and evolution of the mixing profile as a function of the density difference and mobility quotient. © 1999 John Wiley & Sons, Inc.     

Mesoscopic Analysis of Droplets in Lattice Systems with Long-Range Kac Potentials

We investigate the geometry of typical equilibrium configurations for a lattice gas in a finite macroscopic domain with attractive, long range Kac potentials. We focus on the case when the system is below the critical temperature and has a fixed number of occupied sites. We connect the properties of typical configurations to the analysis of the constrained minimizers of a mesoscopic non-local free energy functional, which we prove to be the large deviation functional for a density profile in the canonical Gibbs measure with prescribed global density. In the case in which the global density of occupied sites lies between the two equilibrium densities that one would have without a constraint on the particle number, a “droplet” of the high (low) density phase may or may not form in a background of the low (high) density phase. We determine the critical density for droplet formation, and the nature of the droplet, as a function of the temperature and the size of the system, by combining the present large deviation principle with the analysis of the mesoscopic functional given in Nonlinearity 22, 2919–2952 (2009).     

Material modeling platform

We have conducted a polymer modeling project which aims bridging the molecular characteristics of polymers with macroscopic properties. This requires an integration of various physical models (atomistic, continuum and other mesoscopic models) in a single system, and has a difficulty of multi-scale, multi-physics problem. Here I discuss the strategy we took to achieve the aim. We developed a system called “simulation platform” which provides a common user interface for all simulation programs. The simulation platform provides a common service of data viewing, editing, plotting and graphics, and can be useful for both simulation programmers and simulation users. For constructing such system, we designed a data format called UDF (User Definable Format).     

On molecular statics simulations of ferroelectric functional materials

The simulation of ferroelectric materials on the atomistic length scale is getting more and more important due to recent advancements in related manufacturing technologies. Therefore, we present an extended molecular statics algorithm in order to not only compute equilibrium configurations efficiently but also to consider the deformation of a discrete particle system due to macroscopic stress. Furthermore, we discuss the impact of mechanical stress and strain on the spontaneous polarization and the magnitude of the coercive field of a ferroelectric barium titanate system. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Macro‐hybrid mixed variational two‐phase flow through fractured porous media

Macro‐hybrid mixed variational models of two‐phase flow, through fractured porous media, are analyzed at the mesoscopic and macroscopic levels. The mesoscopic models are treated in terms of nonoverlapping domain decompositions, in such a manner that the porous rock matrix system and the fracture network interact across rock–rock, rock–fracture, and fracture–fracture interfaces, with flux transmission conditions dualized. Alternatively, the models are scaled to a macroscopic level via an asymptotic process, where the width of the fractures tends to zero, and the fracture network turns out to be an interface system of one less spatial dimension, with variable high permeability. The two‐phase flow is characterized by a fractional flow dual mixed variational model. Augmented two‐field and three‐field variational reformulations are presented for regularization, internal approximations, and macro‐hybrid mixed finite element implementation. Also abstract proximal‐point penalty‐duality algorithms are derived and analyzed for parallel computing. Copyright © 2016 John Wiley & Sons, Ltd.     

Two-fluid picture of supercritical phenomena

We consider a parastatistics that does not distinguish objectively different objects but describes clusters in the supercritical state and determines the relation between the mesoscopic physics of clusters and the macroscopic thermodynamics of supercritical isotherms. We construct the supercritical picture of isochores and isotherms under the condition that the Boyle temperature, the Boyle density, and the critical point are known, and we justify the two-fluid model of supercritical thermodynamics mathematically. For the “cluster sponge,” this leads to new relations different from the relations of the known Gentile statistics. We calculate the Frenkel temperature of the transition from rigid liquid to soft liquid.     

Theory and Numerics of Rate-Dependent Incremental Variational Formulations in Ferroelectricity

This paper is concerned with macroscopic continuous and discrete variational formulations for domain switching effects at small strains, which occur in ferroelectric ceramics. The developed new three–dimensional model is thermodynamically–consistent and determined by two scalar–valued functions: the energy storage function (Helmholtz free energy) and the dissipation function, which is in particular rate–dependent. The constitutive model successfully reproduces the ferroelastic and the ferroelectric hysteresis as well as the butterfly hysteresis for ferroelectric ceramics. The rate–dependent character of the dissipation function allows us also to reproduce the experimentally observed rate dependency of the above mentioned hysteresis phenomena. An important aspect is the numerical implementation of the coupled problem. The discretization of the two–field problem appears, as a consequence of the proposed incremental variational principle, in a symmetric format. The performance of the proposed methods is demonstrated by means of a benchmark problem. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A 1D constitutive law for hysteresis effects in piezoceramics

This paper is concerned with a macroscopic constitutive law for domain switching effects, which occur in piezoelectric ceramics. The thermodynamical framework of the law is based on two scalar valued functions: the Helmholtz free energy and a switching surface. In common usage, the remanent polarization and the remanent strain are employed as internal variables. The novel aspect of the present work is to introduce an irreversible electric field, which serves besides the irreversible strain as internal variable. The irreversible electric field has only theoretical meaning, but leads to advantages within the finite element implementation, where displacement and the electric potential are the nodal degrees of freedoms. A common assumption is a one-to-one relation between the irreversible strain and the polarization. This simplification is not employed in the present paper. To accomplish enough space for the polarization, resulting from an applied electric field, the irreversible strains are additively split and a special hardening function is introduced. This balances the amount of space and the domain switching due to polarization. The constitutive model reproduces the ferroelastic and the ferroelectric hysteresis as well as the butterfly hysteresis for piezoelectric ceramics and it accounts for the mechanical depolarization effect. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Homogenization of “Viscous” Hamilton–Jacobi Equations in Stationary Ergodic Media

ABSTRACT

We study the homogenization of “viscous” Hamilton–Jacobi equations in stationary ergodic media. The “viscosity” and the spatial oscillations are assumed to be of the same order. We identify the asymptotic (effective) equation, which is a first-order deterministic Hamilton–Jacobi equation. We also provide examples that show that the associated macroscopic problem does not admit suitable solutions (correctors). Finally, we present as applications results about large deviations of diffusion processes and front propagation (asymptotics of reaction-diffusion equations) in random environments.     

Aspects of a direct homogenization procedure for electro-mechanically coupled problems

The aim of this work is to discuss a micro–macro homogenization procedure for electro–mechanically coupled problems. In this context a two–scale homogenization ansatz for ferroelectric ceramics based on an FE²-approach is presented. The microscopic discretization of the heterogeneous structure of the polycrystalline material allows for the incorporation of microscopic effects, which are necessary to determine the corresponding overall macroscopic material response. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Size Effects due to the Formation of Interphases in Polymer Joints

In this contribution we investigate the numerical modelling of polymer bonds under quasi-static and isothermal conditions. From experimental investigations it is known that polymers form interphases in contact with substrates. These interphases influence the macroscopic material behaviour in the form of size effects, which are observed either in the form “Smaller is Stiffer” or “Smaller is Weaker” depending on the substrate. Taking the formation of the microstructure into account, we postulate an additional balance equation based on an abstract scalar-valued structure parameter which offers us a way to consider the interphases. We investigate the coupled model consisting of the balance of linear momentum and the balance of the structure parameter by finite element analysis. Different numerical examples are shown. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Agent‐based computational models and generative social science

This article argues that the agent‐based computational model permits a distinctive approach to social science for which the term “generative” is suitable. In defending this terminology, features distinguishing the approach from both “inductive” and “deductive” science are given. Then, the following specific contributions to social science are discussed: The agent‐based computational model is a new tool for empirical research. It offers a natural environment for the study of connectionist phenomena in social science. Agent‐based modeling provides a powerful way to address certain enduring—and especially interdisciplinary—questions. It allows one to subject certain core theories—such as neoclassical microeconomics—to important types of stress (e.g., the effect of evolving preferences). It permits one to study how rules of individual behavior give rise—or “map up”—to macroscopic regularities and organizations. In turn, one can employ laboratory behavioral research findings to select among competing agent‐based (“bottom up”) models. The agent‐based approach may well have the important effect of decoupling individual rationality from macroscopic equilibrium and of separating decision science from social science more generally. Agent‐based modeling offers powerful new forms of hybrid theoretical‐computational work; these are particularly relevant to the study of non‐equilibrium systems. The agent‐based approach invites the interpretation of society as a distributed computational device, and in turn the interpretation of social dynamics as a type of computation. This interpretation raises important foundational issues in social science—some related to intractability, and some to undecidability proper. Finally, since “emergence” figures prominently in this literature, I take up the connection between agent‐based modeling and classical emergentism, criticizing the latter and arguing that the two are incompatible. © 1999 John Wiley & Sons, Inc.