Analysis of the electromechanical behavior of ferroelectric ceramics based on a nonlinear finite element model

A nonlinear finite element (FE) model based on domain switching was proposed to study the electromechanical behavior of ferroelectric ceramics. The incremental FE formulation was improved to avoid any calculation instability. The problems of mesh sensitivity and convergence, and the efficiency of the proposed nonlinear FE technique have been assessed to illustrate the versatility and potential accuracy of the said technique. The nonlinear electromechanical behavior, such as the hysteresis loops and butterfly curves, of ferroelectric ceramics subjected to both a uniform electric field and a point electric potential has been studied numerically. The results obtained are in good agreement with those of the corresponding theoretical and experimental analyses. Furthermore, the electromechanical coupling fields near (a) the boundary of a circular hole, (b) the boundary of an elliptic hole and (c) the tip of a crack, have been analyzed using the proposed nonlinear finite element method (FEM). The proposed nonlinear electromechanically coupled FEM is useful for the analysis of domain switching, deformation and fracture of ferroelectric ceramics.The project supported by the National Natural Science Foundation of China (10025209, 10132010 and 90208002), the Research Grants of the Council of the Hong Kong Special Administrative Region, China (HKU7086/02E) and the Key Grant Project of the Chinese Ministry of Education (0306)     

A rate-dependent three-dimensional free energy model for ferroelectric single crystals

The one-dimensional free energy model for ferroelectric materials developed by Smith et al. [Smith, R.C., Seelecke, S., Ounaies, Z., 2002. A free energy model for piezoceramic materials. In: 9th SPIE Conference on Smart Structures and Materials, San Diego, USA, pp. 17–22; Smith, R.C., Seelecke, S., Ounaies, Z., Smith, J., 2003. A free energy model for hysteresis in ferroelectric materials. J. Intell. Mater. Syst. Struct. 14, 719–739; Smith, R.C., Seelecke, S., Dapino, M.J., Ounaies, Z., 2005. A unified framework for modeling hysteresis in ferroic materials. J. Mech. Phys. Solids 54, 46–85] is generalized to three space dimensions including both polarization and strain. In the resulting nine-dimensional energy function, six free energy potentials representing the six distinct types of tetragonal variants of perovskite lattice structures are given as quadratic functions of polarization vector and strain tensor. Energy barrier expressions as functions of thermodynamic driving forces are obtained through a generalization of the one-dimensional equations derived from the model of Smith et al. This approach presents an alternative to the cumbersome determination of higher-dimensional saddle points and is attractive for a computationally efficient implementation. The energy barrier expressions are combined with evolution equations for the variant fractions based on the theory of thermally activated processes and thus allow for a natural treatment of rate-dependent effects. The predictions of the model are compared with recent measurements on BaTiO₃ single crystals by Burcsu et al. [Burcsu, E., Ravichandran, G., Bhattacharya, K., 2004. Large electrostrictive actuation of barium titanate single crystals. J. Mech. Phys. 52, 823–846]. The effects of applied stress and 90°- and 180°-switching processes are discussed in detail.     

A rate-dependent two-dimensional free energy model for ferroelectric single crystals

The one-dimensional free energy model for ferroelectric materials developed by Smith et al. [29–31] is generalized to two dimensions. The two-dimensional free energy potential proposed in this paper consists of four energy wells that correspond to four variants of the material. The wells are separated by four saddle points, representing the barriers for 90°-switching processes, and a local maximum, across which 180°-switching processes take place. The free energy potential is combined with evolution equations for the variant fractions based on the theory of thermally activated processes. The model is compared to recent measurements on BaTiO₃ single crystals by Burcsu et al. [8], and predicitions are made concerning the response to the application of in-plane multi-axial electric fields at various frequencies and loading directions. The kinetics of the 90°- and 180°-switching processes are discussed in detail.     

Phenomenological model for the macroscopical material behavior of ferroelectric ceramics

A thermodynamically consistent phenomenological model for the simulation of the macroscopic behavior of ferroelectric polycrystalline ceramics is presented. It is based on the choice of microscopically motivated internal state variables, which describe the texture and the polarization state of the polycrystal. Saturation states are defined for the internal state variables. The linear material behavior is modelled by a transversely isotropic piezoelectric constitutive law, where the anisotropy is history dependent. For non-linear irreversible processes, a switching function and associated evolution rules are applied, satisfying the principle of maximum ferroelectric dissipation. Saturation is modelled by the use of energy-barrier functions in the electric enthalpy density function. Numerical examples demonstrate the capability of the proposed model, to predict the typical experimental results.     

A one-dimensional continuum model for ferroelectric ceramics

In this article, we introduce a one-dimensional continuum model for ferroelectric ceramics within a thermodynamical framework. The model consists of a free energy potential, a switching criterion, and a kinetic relation. The free energy potential is given as a function of polarization, strain, and two internal variables – remanent polarization and remanent strain. A polarization switching is described by evolutions of the two internal variables and evolution laws called kinetics are proposed based on the second law of thermodynamics. The predictions of the model are compared with experimental observations. It is suggested to model unpoled domains in the fully poled state for improved model responses.     

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.     

Nonlinear granular micromechanics model for multi-axial rate-dependent behavior

Constitutive equations for class of materials that possess granular microstructure can be effectively derived using granular micromechanics approach. The stress–strain behavior of such materials depends upon the underlying grain scale mechanisms that are modeled by using appropriate rate-dependent inter-granular force–displacement relationships. These force–displacement functions are nonlinear and implicit evolutions equations. The numerical solution of such equation under applied overall stress or strain loading can entail significant computational expense. To address the computations issue, an efficient explicit time-integration scheme has been derived. The developed model is then utilized to predict primary, secondary and tertiary creep as well as rate-dependent response under tensile and compressive loads for hot mix asphalt. Further, the capability of the derived model to describe multi-axial behavior is demonstrated through generations of biaxial time-to-creep failure envelopes and rate-dependent failure envelopes under monotonic biaxial and triaxial loading. The advantage of the approach presented here is that we can predict the multi-axial effects without resorting to complex phenomenological modeling.     

A ferroelectric and ferroelastic 3D hexahedral curvilinear finite element

An isoparametric 3D electromechanical hexahedral finite element integrating a 3D phenomenological ferroelectric and ferroelastic constitutive law for domain switching effects is proposed. The model presents two internal variables which are the ferroelectric polarization (related to the electric field) and the ferroelastic strain (related to the mechanical stress). An implicit integration technique of the constitutive equations based on the return-mapping algorithm is developed. The mechanical strain tensor and the electric field vector are expressed in a curvilinear coordinate system in order to handle the transverse isotropy behavior of ferroelectric ceramics. The hexahedral finite element is implemented into the commercial finite element code Abaqus® via the subroutine user element. Some linear (piezoelectric) and non linear (ferroelectric and ferroelastic) benchmarks are considered as validation tests.     

A variational principle and finite element formulation for multi-physics PLZT ceramics

This research presents an extended variational principle and a finite element formulation for multi-physics analysis of PLZT (lanthanum zirconate titanate) ceramics by including the photovoltaic and optothermic effects. The photo-induced electrical and thermal, and mechanical fields, as well as the heat source effect due to light illumination are all considered in the formulation. A generalized variation approach for advanced multi-physics PLZT problems is developed and then the relevant finite element formulation is established.     

Finite element implementation of a generalised non-local rate-dependent crystallographic formulation for finite strains

This work describes the finite element implementation of a generalised strain gradient and rate-dependent crystallographic formulation for finite strains and general anisothermal conditions based on a multiplicative decomposition of the deformation gradient. The implementation involved the development of both a novel finite element formulation to determine the spatial slip rate gradients at each material point, and an implicit numerical integration scheme at the constitutive level to update the stresses and solution dependent variables. The time-integration procedure uses a Newton–Raphson scheme with a single level of iteration to solve the incremental non-linear equations associated with the non-local constitutive formulation. Closed-form solutions for the relevant fourth-order Jacobian tensors are given. The proposed numerical scheme is formulated in a general form and hence should be applicable to most existing crystallographic models. The crystallographic formulation is then used to investigate the effect of the morphology and volume fraction of the reinforcing phase of a two-phase single crystal on its macroscopic behaviour.     

A hierarchical model for rate-dependent polycrystals

A hierarchical model of a polycrystalline aggregate of rigid viscoplastic grains is formulated, and a robust and efficient computational algorithm for its solution is proposed. The polycrystalline aggregate is modeled as a binary tree. The leaves of the binary tree represent grains, and higher tree nodes represent increasingly larger sub-aggregates of grains. The root of the tree represents the entire polycrystalline aggregate. Velocity and traction continuity are enforced across the interface between the children of each non-leaf node in the binary tree. The hierarchical model explicitly models intergranular interactions but is nevertheless comparable in computational effort to the mean field models of polycrystal plasticity. Simulations of tensile, compressive, torsional, and plane strain deformation of copper lead to predictions in good agreement with experiments, and highlight the interconnection between grain deformations and intergranular constraints. It is inferred from the results that a hybrid mean field/hierarchical model represents a computationally efficient methodology to simulate polycrystal deformation while accounting for intergranular interactions.     

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.     

A consistent finite element model for the two-dimensional continuum

Summary The finite element approximation to the continuum problem is examined from the viewpoint of the principle of virtual work. It is shown that the usual nodal equilibrium equations for triangular elements are a consistent consequence of a piecewise constant strain field, thus guaranteeing that many results of general continuum theory can be directly applied to the finite element model, and also clarifying the relation between the two models.

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Übersicht Das Verfahren, ein Kontinuum durch finite Elemente anzunähern wird vom Standpunkt des Prinzips der virtuellen Arbeiten untersucht. Es wird gezeigt, daß die üblichen Knotenpunktsgleichungen für dreieckförmige Elemente eine Folge des stückweise konstanten Verformungsfeldes sind. Auf diese Weise wird sichergestellt, daß viele Ergebnisse der allgemeinen Kontinuumstheorie unmittelbar auf das aus endlichen Elementen aufgebaute Modell übertragen werden können. Gleichzeitig werden die Beziehungen zwischen beiden Modellen geklärt.

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Dedicated to Professor Dr. H. Ziegler on the occasion of his 60th birthday.

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This research was sponsored by the National Science Foundation, Grant GK 10549.     

An electromechanical atomic-scale finite element method for simulating evolutions of ferroelectric nanodomains

In this paper, a novel atomic-level computational method of perovskite ferroelectrics is established by combining the shell model and atomic-scale finite element method (AFEM). Its applicability is carefully testified for both bulk and nanoscale ferroelectrics, by comparing the calculated structural parameters and polarizations with the molecular dynamics (MD) simulations, first-principles calculations and experiment results. A comparison of the CPU time demonstrates that the developed method has a computational speed about 10 times over that of shell model MD method and its advantage becomes more evident as the computational scale becomes larger. Moreover, two effective calculation skills of long-range Coulomb force are introduced which can further enhance the computational efficiency by about 10 times. Using the developed atomic-level method, we investigate the various patterns of nanoscale domain structures in BaTiO₃ and their evolutions under electrical loadings. A domain structure with coexistence of vortex and streamline polarization patterns is revealed. Furthermore, the simulations of domain evolutions not only reproduce well the two-step 90° domain switching process observed in experiments on single domain under an anti-parallel electric field, but also provide a full evolution diagram among different domain patterns under various electric fields. A quantitative analysis indicates that the direction-dependent coercive field of multi-domain structure can be well described by that of single domain based on a simple analytical model. This study on domain patterns and evolutions may help us understand the behaviors of ferroelectrics from the atomic level.     

Effect of electric fields on fracture behavior of ferroelectric ceramics

The asymptotic problem of a semi-infinite crack perpendicular to the poling direction in a ferroelectric ceramic subjected to combined electric and mechanical loading is analyzed to investigate effect of electric fields on fracture behavior. Electromechanical coupling induced by the piezoelectric effect is neglected in this paper. The shape and size of the switching zone is shown to depend strongly on the relative magnitude between the applied electric field and stress field as well as on the ratio of the coercive electric field to the yield electric field. A universal relation between the crack tip stress intensity factor and the applied intensity factors of stress and electric field under small-scale conditions is obtained from the solution of the switching zone. It is found that the ratio of the coercive electric field to the yield electric field plays a significant role in determining the enhancement or reduction of the crack tip stress intensity factor. The fracture toughness variation of ferroelectrics under combined electric and mechanical loading is also discussed.     

铁电陶瓷微观电畴的成核率模型

大量的实验已经证实电畴翻转是铁电材料非线性和迟滞性本构曲线的根本原因。研究者已经对铁电陶瓷的微观电畴翻转行为进行了大量详细的研究。针对描述电畴成核的物理实验结果和经典的成核率实验数据,为了建立电畴翻转体积分数的演化方程提出了反应微观电畴翻转的成核率模型。针对铁电试样电畴随机分布的情况,应用该模型对铁电陶瓷的非线性本构行为进行了研究。理论结果与实验数据的比较表明,模型能较好的描述铁电材料的非线性本构行为。同时模型所揭示的微观反转的物理本质可进一步的指导宏观唯象模型的改进。