A phenomenological constitutive model for ferroelastic and ferroelectric hysteresis effects in ferroelectric ceramics

This paper is concerned with a macroscopic constitutive law for domain switching effects, which occur in ferroelectric ceramics. The three-dimensional model is thermodynamically consistent and is determined by two scalar valued functions: the Helmholtz free energy and a switching surface. In a kinematic hardening process the movement of the center of the switching surface is controlled by internal variables. In common usage, the remanent polarization and the irreversible strain are employed as internal variables. The novel aspect of the present work is to introduce an irreversible electric field, which serves instead of the remanent polarization as internal variable. The irreversible electric field has only theoretical meaning, but it makes the formulation very suitable for a finite element implementation, where displacements and the electric potential are the nodal degrees of freedom. The paper presents an appropriate implementation into a hexahedral finite brick element. The uni-axial constitutive model successfully reproduces the ferroelastic and the ferroelectric hysteresis as well as the butterfly hysteresis for ferroelectric ceramics. Furthermore it accounts for the mechanical depolarization effect, which occurs if the polarized ferroelectric ceramic is subjected to a compression stress.     

Macroscopical non-linear material model for ferroelectric materials inside a hybrid finite element formulation

A new approach for modeling hysteretic non-linear ferroelectric ceramics is presented, based on a fully ferroelectric/ferroelastic coupled macroscopic material model. The material behavior is described by a set of yield functions and the history dependence is stored in internal state variables representing the remanent polarization and the remanent strain. For the solution of the electromechanical coupled boundary value problem, a hybrid finite element formulation is used. Inside this formulation the electric displacement is available as nodal quantity (i.e. degree of freedom) which is used instead of the electric field to determine the evolution of remanent polarization. This involves naturally the electromechanical coupling. A highly efficient integration technique of the constitutive equations, defining a system of ordinary differential equations, is obtained by a customized return mapping algorithm. Due to some simplifications of the algorithm, an analytical solution can be calculated. The automatic differentiation technique is used to obtain the consistent tangent operator. Altogether this has been implemented into the finite element code FEAP via a user element. Extensive verification tests are performed in this work to evaluate the behavior of the material model under pure electrical and mechanical as well as coupled and multi-axial loading conditions.     

Fully coupled, multi-axial, symmetric constitutive laws for polycrystalline ferroelectric ceramics

In this paper, a general form for multi-axial constitutive laws for ferroelectric ceramics is constructed. The foundation of the theory is an assumed form for the Helmholtz free energy of the material. Switching surfaces and associated flow rules are postulated in a modified stress and electric field space such that a positive dissipation rate during switching is guaranteed. The resulting tangent moduli relating increments of stress and electric field to increments of strain and electric displacement are symmetric since changes in the linear elastic, dielectric and piezoelectric properties of the material are included in the switching surface. Finally, parameters of the model are determined for two uncoupled cases, namely non-remanent straining ferroelectrics and purely ferroelastic switching, and then for the fully coupled ferroelectric case.     

Numerical simulation of domain switching in multilayer ferroelectric actuators

Micromechanical finite element methods are developed based on a nonlinear constitutive model of ferroelectric polycrystals. Electromechanical behaviors ahead of an internal electrode tip are numerically simulated in multilayer ferroelectric actuators. Around the electrode edge, the nonuniform electric field generates a concentration of stress due to the incompatible strain as well as spontaneous strain. The preferred domain switching enhances the concentration of residual stress and may cause the actuators to crack. An electrically permeable crack emanating from an internal electrode is analyzed. A large scale domain switching zone is found in the vicinity of crack tips. The larger the actuating strain and electric field are, the larger the switching zone will be. The size of switching zone even reaches the scale of crack length with increasing electromechanical loading.     

On the fracture toughness of ferroelastic materials

The toughness enhancement due to domain switching near a steadily growing crack in a ferroelastic material is analyzed. The constitutive response of the material is taken to be characteristic of a polycrystalline sample assembled from randomly oriented tetragonal single crystal grains. The constitutive law accounts for the strain saturation, asymmetry in tension versus compression, Bauschinger effects, reverse switching, and strain reorientation that can occur in these materials due to the non-proportional loading that arises near a propagating crack. Crack growth is assumed to proceed at a critical level of the crack tip energy release rate. Detailed finite element calculations are carried out to determine the stress and strain fields near the growing tip, and the ratio of the far field applied energy release rate to the crack tip energy release rate. The results of the finite element calculations are then compared to analytical models that assume the linear isotropic K-field solution holds for either the near tip stress or strain field. Ultimately, the model is able to account for the experimentally observed toughness enhancement in ferroelastic ceramics.     

A finite element model of ferroelastic polycrystals

A finite element model of switching in polycrystalline ferroelastic ceramics is developed. It is assumed that a crystallite switches if the reduction in mechanically driven potential energy of the system exceeds a critical value per unit volume of switching material. Stress induced (i.e. ferroelastic) switching is a change of permanent strain in characteristic crystallographic directions. Martensitic twinning is one example, but the strain response of ferroelectric materials has the same characteristics. The model is suitable for representing ferroelastic systems such as shape memory alloys and as a preliminary model for ferroelectric/ferroelastic materials such as perovskite piezoelectrics. In the simulations, each crystallite is represented by a finite element and the crystallographic principal direction for each crystallite is assigned randomly. Different critical values for the energy barrier to switching are selected to simulate stress vs strain hysteresis loops of a ceramic lead lanthanum zirconate titanate (PLZT) at room temperature. The measured stress versus strain curves of polycrystalline ceramics designated PZT-A and PZT-B are also reproduced by the model.     

Finite element modeling of smart piezo structure: considering dependence of piezoelectric coefficients on electric field

In this work, variation of piezoelectric strain coe?cient and permittivity with change in electric field is included in constitutive equations of piezoelectricity and used for developing finite element model of a plate instrumented with piezoelectric patches. Simulation results show that nodal displacement response and sensor voltage is less controlled if variation of piezoelectric strain coe?cient and permittivity with change in electric field is not included in finite element modelling as compared to the case in which these variations are included in finite element modeling. An experiment is performed so as to validate simulation results.     

Three-dimensional finite element simulations of ferroelectric polycrystals under electrical and mechanical loading

Complex, non-linear, irreversible, hysteretic behavior of polycrystalline ferroelectric materials under a combined electro-mechanical loading is a result of domain wall motion, causing simultaneous expansion and contraction of unlike domains, grain sub-divisions that have distinct spontaneous polarization and strain. In this paper, a 3-dimensional finite element method is used to simulate such a polycrystalline ferroelectric under electrical and mechanical loading. A constitutive law due to Huber et al. [1999. A constitutive model for ferroelectric polycrystals. J. Mech. Phys. Solids 47, 1663-1697] for switching by domain wall motion in multidomain ferroelectric single crystals is employed in our model to represent each grain, and the finite element method is used to solve the governing conditions of mechanical equilibrium and Gauss's law. The results provide the average behavior for the polycrystalline ceramic. We compare the outcomes predicted by this model with the available experimental data for various electromechanical loading conditions. The qualitative features of ferroelectric switching are predicted well, including hysteresis and butterfly loops, the effect on them of mechanical compression, and the response of the polycrystal to non-proportional electrical loading.     

基于试验与有限元耦合技术的延性材料全程单轴本构关系获取方法

摘 要: 材料拉伸直至断裂的全程单轴本构关系对材料大变形和断裂机理研究具有重要意义。传统拉伸试验获取的材料真应力-真应变曲线在试样颈缩后不可测。借助可以精确测量三维变形的DIC(Digital image correlate) 技术和有限元分析技术(Finite element analysis),本文提出了基于漏斗试样拉伸试验获取材料全程单轴本构关系的新方法,即TF(Test and FEA)方法。该方法将TF方法获取的材料全程单轴应力应变关系曲线作为有限元软件中的材料本构关系对漏斗试样拉伸变形过程进行模拟,其模拟载荷-位移曲线、漏斗根部直径-位移曲线和漏斗变形轮廓线等均与试验结果吻合良好,试样表面模拟应变也与DIC测试结果吻合, 根据不同半径漏斗试样模拟获得的全程真应力-真应变曲线保持良好一致性。最后,还对试样颈缩断面的力学行为进行了讨论,并给出了304不锈钢、汽轮机叶片材料2Cr12Ni4Mo3VNBN和 1Gr12Ni3Mo2VN、汽轮机转子材料30Cr2Ni4MoV的全程单轴本构关系模型参数、破断应力和破断应变。     

Time dependent behavior of ferroelectric materials undergoing changes in their material properties with electric field and temperature

This paper presents a time dependent polarization constitutive model suitable for predicting nonlinear polarization and electro-mechanical strain responses of ferroelectric materials subject to various histories of electric fields. The constitutive model is derived based on a single integral form with nonlinear (electric field and temperature dependent) integrand. The total polarization consists of the time-dependent and residual components. The residual component of the polarization is due to polarization switching in the ferroelectric materials. We use an ‘internal clock’ concept to incorporate the effect of electric field on the rate of polarization. The corresponding strain response is determined through the use of third order piezoelectric constant and/or fourth order electrostrictive constant that vary with polarization stage. It is assumed that in absence of polarization, both piezoelectric and electrostrictive constants are zero. To incorporate the effect of temperature on the overall polarization behavior all material parameters in the constitutive model are allowed to change with the ambient temperature. We present numerical studies on the effect of time, temperature, and electric field on the response of ferroelectric material followed by verification of the constitutive model. Experimental data on lead zirconate titanate (PZT) materials available in the literature are used to verify the model.     

Energy principle of ferroelectric ceramics and single domain mechanical model

Many physical experiments have shown that the domain switching in a ferroelectric material is a complicated evolution process of the domain wall with the variation of stress and electric field. According to this mechanism, the volume fraction of the domain switching is introduced in the constitutive law of ferroelectric ceramic and used to study the nonlinear constitutive behavior of ferroelectric body in this paper. The principle of stationary total energy is put forward in which the basic unknown quantities are the displacement u _i , electric displacement D _i and volume fraction ρ _I of the domain switching for the variant I. Mechanical field equation and a new domain switching criterion are obtained from the principle of stationary total energy. The domain switching criterion proposed in this paper is an expansion and development of the energy criterion. On the basis of the domain switching criterion, a set of linear algebraic equations for the volume fraction ρ _I of domain switching is obtained, in which the coefficients of the linear algebraic equations only contain the unknown strain and electric fields. Then a single domain mechanical model is proposed in this paper. The poled ferroelectric specimen is considered as a transversely isotropic single domain. By using the partial experimental results, the hardening relation between the driving force of domain switching and the volume fraction of domain switching can be calibrated. Then the electromechanical response can be calculated on the basis of the calibrated hardening relation. The results involve the electric butterfly shaped curves of axial strain versus axial electric field, the hysteresis loops of electric displacement versus electric filed and the evolution process of the domain switching in the ferroelectric specimens under uniaxial coupled stress and electric field loading. The present theoretic prediction agrees reasonably with the experimental results given by Lynch. The project supported by the National Natural Science Foundation of China (10572138).     

Effect of geometry upon the performance of a thin film ferroelectric capacitor

The finite element method is used to investigate the performance of a ferroelectric random access memory as a function of its geometry. Performance is characterised by the charge versus electric field relation, and the sensitivity of performance to geometry is explored. The primary geometric variables are the dimensions of a prismatic two-dimensional (2D) island of ferroelectric material, and the edge inclination angle caused by the etching process along the sides of the island. The performance of the two-dimensional ferroelectric device is compared to those of an unsupported ferroelectric thin film and of a ferroelectric film bonded to a substrate.     

压电薄板板边导电裂纹尖端的力电场分析

采用有限元方法，分析了压电薄板板边不同长度导电裂纹尖端的力电场分布规律，发现导电裂纹尖端的应力场和电场强度存在明显的集中和奇异现象，集中和奇异的程度与裂纹长度有关。而且，在裂纹延长线上分别存在两点，这里的应力和电场对裂纹长度不太敏感，总等于无裂纹时薄板的均匀应力和均匀电场强度；同时，还研究了导电裂纹尖端的应力强度因子和电场强度因子对裂纹长度的依赖关系，发现在线性本构的前提下，导电裂纹尖端的应力强度因子与电场强度因子之间具有近似的线性关系。     

The influence of mechanical constraint upon the switching of a ferroelectric memory capacitor

The role of mechanical constraint upon the switching response of a ferroelectric thin film memory capacitor is explored. The memory capacitor is represented by a two dimensional ferroelectric island whose non-linear behaviour is modelled by a crystal plasticity constitutive law within the finite element method. The switching response of the device, in terms of remnant charge storage, is determined as a function of geometry and constraint. Various types of constraint on the ferroelectric capacitor are considered, including the presence of a silicon dioxide passivation layer, a silicon substrate and metallic electrodes. The effect of the relative resistance to 90 degree switching and 180 degree switching is also explored in a tetragonal ferroelectric device. Throughout the study, the finite element calculations are compared with the behaviour of a material element subjected to various degrees of mechanical constraint.     

A finite element model for rate-dependent behavior of ferroelectric ceramics

In this article, materials within a crystallite are modeled by continuum particles consisting of various types of ferroelectric variants which are characterized by their mass fractions. The constitutive behavior of each type of variant is characterized by a proposed Helmholtz free energy potential. Polarization switching is modeled by continuous changes of mass fractions which are governed by a onset criterion and a kinetic relation. A finite element algorithm is developed using the virtual work principle. The simulated results on the rate dependence in the polarization and strain responses to applied alternating electric field of different frequencies are in qualitative consistence with experimental observations. The rate-dependent behavior is explained in terms of changes of mass fractions of the variants that polarization switching involves, in response to the loading programs of different loading rates.     

A constitutive model for magnetostrictive and piezoelectric materials

This paper is concerned with a macroscopic nonlinear constitutive law for magnetostrictive alloys and ferroelectric ceramics. It accounts for the hysteresis effects which occur in the considered class of materials. The uniaxial model is thermodynamically motivated and based on the definition of a specific free energy function and a switching criterion. Furthermore, an additive split of the strains and the magnetic or electric field strength into a reversible and an irreversible part is suggested. Analog to plasticity, the irreversible quantities serve as internal variables. A one-to-one-relation between the two internal variables provides conservation of volume for the irreversible strains. The material model is able to approximate the ferromagnetic or ferroelectric hysteresis curves and the related butterfly hysteresis curves. Furthermore, an extended approach for ferrimagnetic behavior which occurs in magnetostrictive materials is presented. A main aspect of the constitutive model is its numerical treatment. The finite element method is employed to solve the coupled field problem. Here the usage of the irreversible field strength permits the application of algorithms of computational inelasticity. The algorithmic consistent tangent moduli are developed in closed form. Hence, quadratic convergence in the iterative solution scheme of governing balance equations is obtained.     

Finite element simulation of a polycrystalline ferroelectric based on a multidomain single crystal switching model

In this paper, we compute the constitutive behavior of a ferroelectric ceramic by a plane strain finite element model, where each element represents a single grain in the polycrystal. The properties of a grain are described by the microscopic model for switching in multidomain single crystals of ferroelectric materials presented by Huber et al. [J. Mech. Phys. Solids 47 (1999) 1663]. The poling behavior of the polycrystal is obtained by employing the finite element formulation for electromechanical boundary value problems developed by Landis [Int. J. Numer. Meth. Eng. 55 (2002) 613]. In particular, we address the influence of the single grain properties and the interaction between grains, respectively.     

A constitutive model for thermo-electro-mechanical behavior of ferroelectric polycrystals near room temperature

A constitutive model that can be used to predict thermo-electro-mechanical linear and nonlinear behavior of ferroelectric polycrystals near room temperature is proposed. A ferroelectric polycrystal is modeled by an agglomerate of 210 single crystallites that are distributed regularly over all directions. A variant in a single crystallite is characterized by a Gibbs free energy function whose coefficients have linear dependency on temperature. A dissipation inequality for domain switching is derived from the restriction of the second law of thermodynamics. Domain switching process is governed by a viscoplastic switching law with temperature-dependent switching parameters. The responses of the proposed model to electric field and mechanical stress loading at room and elevated temperatures are calculated and compared qualitatively with experimental observations available in literature.     

Predictive modeling of nanoindentation-induced homogeneous dislocation nucleation in copper

Nanoscale contact of material surfaces provides an opportunity to explore and better understand the elastic limit and incipient plasticity in crystals. Homogeneous nucleation of a dislocation beneath a nanoindenter is a strain localization event triggered by elastic instability of the perfect crystal at finite strain. The finite element calculation, with a hyperelastic constitutive relation based on an interatomic potential, is employed as an efficient method to characterize such instability. This implementation facilitates the study of dislocation nucleation at length scales that are large compared to atomic dimensions, while remaining faithful to the nonlinear interatomic interactions. An instability criterion based on bifurcation analysis is incorporated into the finite element calculation to predict homogeneous dislocation nucleation. This criterion is superior to that based on the critical resolved shear stress in terms of its accuracy of prediction for both the nucleation site and the slip character of the defect. Finite element calculations of nanoindentation of single crystal copper by a cylindrical indenter and predictions of dislocation nucleation are validated by comparing with direct molecular dynamics simulations governed by the same interatomic potential. Analytic 2D and 3D linear elasticity solutions based on the Stroh formalism are used to benchmark the finite element results. The critical configuration of homogeneous dislocation nucleation under a spherical indenter is quantified with full 3D finite element calculations. The prediction of the nucleation site and slip character is verified by direct molecular dynamics simulations. The critical stress state at the nucleation site obtained from the interatomic potential is in quantitative agreement with ab initio density functional theory calculation.