Phase field simulations on the interaction of ferroelectric domains with point defects

One of the suspected micro-mechanical mechanisms causing electric fatigue in ferroelectric materials is the hindering and blocking of domain wall movement. These blocking or pinning phenomena are thought to be due to point defects which interact with domain walls and applied external loads. A phase field model employing the spontaneous polarization as an order parameter is used to simulate the inhomogeneous material behavior. The coupled field equations are solved using the Finite Element Method. The influence of a stationary point defect on a domain wall is shown in a numerical simulation. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

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)     

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)     

Molecular statics simulations of ferroelectric nanofilms

Smart materials are of great interest not only for scientific, but also for technological reasons due to ongoing miniaturization and rapid developments in manufacturing technologies of nanocomponents [1]. Therefore, simulations on the nanometer length scale are becoming more important in order to fundamentally understand and predict the complex material behavior of ferroelectric nanocomponents, such as ferroelectric nanofilms or nanowires. We apply a previously developed extended molecular statics algorithm [2] to simulate ferroelectric barium titanate nanofilms. The algorithm is able to also consider mechanical stress explicitly whereas most molecular simulations of ferroelectrics are restricted to NVT-ensembles. We simulate a stress relaxed ultra thin barium titanate film and apply compressive strain in order to investigate size effects of ferroelectric nanofilms. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Three-dimensional phase field simulations of grain growth in materials containing finely dispersed second-phase particles

Phase field modelling has proven to be a versatile tool for simulating microstructural evolution phenomena, such as grain growth in polycrystalline materials. However, the computational requirements of a phase field model impose strong limitations on the number of phase field variables employed in a practical implementation. In this paper, a bounding box algorithm is proposed allowing the use of a large number of phase field variables without excessive computational requirements. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Molecular static simulations of ferroelectric material hysteresis behaviour

The present contribution deals with molecular static modelling and the simulation of ferroelectric material hysteresis behaviour. Therefore the core-shell model is implemented in a molecular static algorithm. Moreover the algorithm is implemented as a finite element method for nonlinear trusses. Thereby the computational costs are reduced significantly compared to molecular dynamics. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Simulation of domain structures in cracked ferroelectric materials

The domain structure around a crack tip plays a significant role in the fracture behavior of ferroelectrics. A continuum phase field model is used to investigate the microstructure at the crack front. The concept of the Eshelby momentum tensor and configurational forces is then generalized to account for the contributions of the polarization term. Implementation of the generalized configurational force in the Finite Element code enables us to numerically obtain the driving force at the crack tip, which corresponds to the crack-tip energy release rate. Calculations show that additional positive electric fields tend to prohibit crack growth, whereas additional negative electric fields tend to promote crack growth. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

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)     

Modelling of cracks on different scales in ferroelectric materials

In this work we study contributions to the effective fracture toughness of ferroelectric materials arising from effects on macroscopic and mesoscopic scales of the system. On the macroscopic scale, the crack in a ferroelectric material is modeled taking into account an extended theory of stresses at interfaces in dielectric solids [1-3]. We predict several new effects, such as the “poling effect”, “collinear effect” and the coupling of a Mode-II shear loading and the Mode-I SIF. Further, on the mesoscopic scale, we study the influence of polarization switching limited to the fracture process zone (small scale switching) on the fracture toughness. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A laminate-based modelling approach for rate-dependent switching in ferroelectric materials

This contribution focuses on the sequential laminate-based modelling approach for the numerical simulation of the complex electromechanical material behaviour of ferroelectric single crystals. The construction of engineered domain configurations by using the method of sequential lamination in order to study the domain evolution and polarisation switching in ferroelectric single crystals has recently been carried out in the works of [1–4]. By fulfilling the kinematic and polarisation compatibility conditions between the domain structures in a crystal, the proposed laminate-based formulation is governed by an energy-enthalpy function and by a dissipation potential. The mixed energy-enthalpy, written in terms of the total strains, electric field and a set of internal variables, here the multi-rank laminate volume fractions, governs the dissipative electromechanical response of the ferroelectric crystal, whereas the rate-dependent dissipation potential formulated in terms of the flux of the internal variables describes the time-dependent evolution of the multi-rank laminate volume fractions, subjected to inequality constraints. The model reproduces experimentally observed hysteresis and butterfly curves, characteristic for single crystal ferroelectric materials, when subjected to homogeneous electromechanical loading conditions. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Nonequilibrium state of a ferroelectric in a strong magnetic field

Vitebsk Branch of the Institute of Solid-State Physics and Semiconductors, Belorussian Academy of Sciences. Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 78, No. 1, pp. 147–153, January, 1989.     

On a model of electromagnetic field propagation in ferroelectric media

The Maxwell system in an anisotropic, inhomogeneous medium with non-linear memory effect produced by a Maxwell type system for the polarization is investigated under low regularity assumptions on data and domain. The particular form of memory in the system is motivated by a model for electromagnetic wave propagation in ferromagnetic materials suggested by Greenberg, MacCamy and Coffman [J.M. Greenberg, R.C. MacCamy, C.V. Coffman, On the long-time behavior of ferroelectric systems, Phys. D 134 (1999) 362-383]. To avoid unnecessary regularity requirements the problem is approached as a system of space-time operator equation in the framework of extrapolation spaces (Sobolev lattices), a theoretical framework developed in [R. Picard, Evolution equations as space-time operator equations, Math. Anal. Appl. 173 (2) (1993) 436-458; R. Picard, Evolution equations as operator equations in lattices of Hilbert spaces, Glasnik Mat. 35 (2000) 111-136]. A solution theory for a large class of ferromagnetic materials confined to an arbitrary open set (with suitably generalized boundary conditions) is obtained.     

A phenomenological constitutive model for magnetostrictive materials and ferroelectric ceramics

The contribution is concerned with a thermodynamic consistent constitutive model for magnetostrictive materials and ferroelectric ceramics. It captures the nonlinear phenomenological behavior which is described by hysteresis effects. Magnetostrictive alloys and ferroelectric ceramics belong to the multifunctional materials. In recent years these materials have become widely–used in actor and sensor applications. They characterize an inherent coupling between deformation and magnetic or electric field. Due to the similarities of the coupled differential equations a uniform approach is applied for both phenomena. The presented three–dimensional material model is thermodynamically motivated. It is based on the definition of a specific free energy function and a switching criterion. Furthermore an additive split of strain and the magnetic or electric field in a reversible and an irreversible part is suggested. The irreversible quantities serve as internal variables, which is analog to plasticity theory. A one–to–one–relation between the two internal variables provides conservation of volume for the irreversible strains. The presented material model can approximate the ferromagnetic or ferroelectric hysteresis curve and the related butterfly hysteresis. Furthermore an extended approach for ferrimagnetic behavior, which occurs in magnetostrictive materials, is presented. Some numerical simulations demonstrate the capability of the presented model. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Damage model for ferroelectric materials and its applications to multilayer actuators

In this paper a damage model for ferroelectric materials is presented. It is implemented in terms of a user element in the commercial FEM-code Abaqus. The model is based on micromechanical considerations of domain switching and its interaction with microcrack growth and coalescence. Finite element analysis of a multilayer actuator is performed, showing principal stresses leading to crack initiation and damage of the actuator. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Investigation of microcracks in ferroelectric materials by application of a grain-boundary-motivated cohesive law

Ferroelectric materials exhibit a huge potential for engineering applications – ranging from electrical actuators (inverse piezoelectric effect) to sensor technology (direct piezoelectric effect). To give an example, lead zirconate titanate (PZT) is a typical perovskite ion crystal possessing ferroelectric properties. In this contribution, we are particularly interested in the modelling of microcracking effects in ferroelectric materials. In view of Finite-Element-based simulations, the geometry of a natural grain structure, as observed on the so-called micro-level, is represented by an appropriate mesh. While the response on the grains themselves is approximated by coupled continuum elements, grain boundaries are numerically incorporated via so-called cohesive-type elements. For the sake of simplicity, switching effects in the bulk material will be neglected. The behaviour of the grain boundaries is modelled by means of cohesive-type laws. Identifying grain boundaries as potential failure zones leading to microcracking, cohesive-type elements consequently offer a great potential for numerical simulations. As an advantage, in the case of failure they do not a priori result in ill-conditioned systems of equations as compared with the application of standard continuum elements to localised deformations. Finally, representative constitutive relations for both the bulk material and the grain boundaries, enable two-dimensional studies of low-cycle-fatigue motivated benchmark boundary value problems. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

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)     

Phase field simulation of thermomechanical fracture

In Francfort and Marigo's variational free-discontinuity formulation of brittle fracture [1] cracking is regarded as an energy minimization process, where the total energy is minimized with respect to any admissible crack set and displacement field. No additional criterion is needed to determine crack paths, branching of cracks and crack initiations. However, a direct discretization of the model is faced with significant technical problems, as it involves minimizations in a set of possibly discontinuous functions. A regularized version of the model has been introduced by Bourdin [2] and based on this, we use the concept of a continuum phase field model to simulate cracking processes. Cracks are indicated by the order parameter of the phase field model and cracking can be regarded as a phase transition problem. Additionally, introducing the heat equation into the model, it is capable to also take account of crack propagation due to thermal stresses. In the numerical implementation, crack parameter as well as temperature are treated as additional degrees of freedom and the coupled field equations are solved using the finite element method together with an implicit time integration scheme. (© 2009 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Electric leakage current density in phase field simulations for nanogenerator concepts

For the purpose of energy harvesting on the nanoscale with ferroelectric barium titanate (BaTiO₃), our nanogenerator concept transforms parasitic mechanical oscillations into usable electric energy. Experimental difficulties occur in sample preparation, e.g., surface roughness, bonding contact, and leakage currents. Latter can be considered in our finite element phase field model, such that the nanogenerator concept can be optimized. Leakage current density is implemented from different phenomenological approaches. First, Ohm's law represents a linear relation between leakage and electric field. Second, the Space-Charge-Limited Current (SCLC) relation assumes a quadratic dependency on the electric field. So far, SCLC is suitable for one-dimensional problems, however, in two or three dimensions it is not found in literature. Therefore, we discuss a reformulation to bring into account that the electrical field E is a vector out of ℝ³ in our model. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Phase transition processes of pore fluids in porous materials

Taking a closer look on, e. g., storage processes of greenhouse gases in deep geological aquifers or pressure decreases in dilatant shear bands, the observation can be made that pressure and temperature changes in porous materials can induce phase transition processes of the respective pore fluids. For a numerical simulation of this behaviour, a continuum mechanical model based on a multiphasic formulation embedded in the well-founded framework of the Theory of Porous Media (TPM) is presented in this contribution. The single phases are an elasto-viscoplastic solid skeleton, a materially compressible pore gas consisting of the components air and gaseous pore water (water vapour) and a materially incompressible pore liquid, i. e., liquid pore water. The numerical treatment is based on the weak formulations of the governing equations, whereas the primary variables are the temperature of the mixture, the displacement of the solid skeleton and the effective pressures of the pore fluids. An initial boundary-value problem is discussed in detail, where the resulting system of strongly coupled differential-algebraic equations is solved by the FE tool PANDAS. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)