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Point defects in piezoelectric materials – continuum mechanical modelling and numerical simulation
(2010)

The topic of this work is the continuum mechanic modelling of point defects in piezoelectric materials. Devices containing piezoelectric material and especially ferroelectrics require a high precision and are exposed to a high number of electrical and mechanical load cycles. As a result, the relevant material properties may decrease with increasing load cycles. This phenomenon is called electric fatigue. The transported ionic and electric charge carriers can interact with each other, as well as with structural elements (grain boundaries, inhomogeneities) or with material interfaces (domain walls). A reduced domain wall mobility also reduces the electromechanical coupling effect, which leads to the electric fatigue effect. The materials considered here are barium titanate and lead zirconate titanate (PZT), in which oxygen vacancies is the most mobile and most frequently appearing defect species. Intentionally introduced foreign atoms (dopants) can adjust the material properties according to their field of application by generating electric dipoles with the vacancies. Agglomerations of point defects can strongly influence the domain wall motion. The domain wall can be slowed down or even be stopped by the locally varying fields in the vicinity of the clusters. Accumulations of point defects can be detected at electrodes, pores or in the bulk of fatigued samples. The present thesis concentrates focuses on the self interaction behaviour of point defects in the bulk. A micro mechanical continuum model is used to show the qualitative and the quantitative interaction behaviour of defects in a static setup and during drift processes. The modelling neglects the ferroelectric switching mechanisms, but is applicable to every piezoelectric material. The underlying differential equations are solved by means of analytical (Green's functions) and numerical (Finite Differences with discrete Fourier Transform) methods, depending on the boundary conditions. The defects are introduced as localised Eigenstrains, as electric charges and as electric dipoles. The required defect parameters are obtained by comparisons with atomistic methods (lattice statics). There are no standardised procedures available for the parameter identification. In this thesis, the mechanical parameter is obtained by a comparison of relaxation volumes of the atomic lattice and the continuum solution. Parameters for isotropic and anisotropic defect descriptions are identified. The strength of the electric defect is obtained by a comparison of the electric internal energies of atomistics and continuum. The appearing singularities are eliminated by taking only the energy difference of a infinite crystal and a periodic cell into account. Both identification processes are carried out for the cubic structure of barium titanate, which decouples the mechanical and the electrical problem. The defect interaction is analysed by means of configurational forces. The mechanical defect parameter generates a directional short-range attraction between defects. An electrical defect parameter produces the long-range Coulomb interaction, which predicts a repulsion of two similar charges. Additionally, an interaction with defect dipoles is taken into account. It is shown that a defect agglomeration is possible for any static defect configuration. Finally, defect drift is simulated using a thermodynamically motivated migration law based on configurational forces. In this context, the migration of point defects due to self interaction, and the influence of external fields is investigated.

The main concern of this contribution is the computational modeling of biomechanically relevant phenomena. To minimize resource requirements, living biomaterials commonly adapt to changing demands. One way to do so is the optimization of mass. For the modeling of biomaterials with changing mass, we distinguish between two different approaches: the coupling of mass changes and deformations at the constitutive level and at the kinematic level. Mass change at the constitutive level is typically realized by weighting the free energy function with respect to the density field, as experimentally motivated by Carter and Hayes [1977] and computationally realized by Harrigan and Hamilton [1992]. Such an ansatz enables the simulation of changes in density while the overall volume remains unaffected. In this contribution we call this effect remodeling. Although in principle applicable for small and large strains, this approach is typically adopted for hard tissues, e.g. bone, which usually undergo small strain deformations. Remodeling in anisotropic materials is realized by choosing an appropriate anisotropic free energy function. <br> Within the kinematic coupling, a changing mass is characterized through a multiplicative decomposition of the deformation gradient into a growth part and an elastic part, as first introduced in the context of plasticity by Lee [1969]. In this formulation, which we will refer to as growth in the following, mass changes are attributed to changes in volume while the material density remains constant. This approach has classically been applied to model soft tissues undergoing large strains, e.g. the arterial wall. The first contribution including this ansatz is the work by Rodriguez, Hoger and McCulloch [1994]. To model anisotropic growth, an appropriate anisotropic growth deformation tensor has to be formulated. In this contribution we restrict ourselves to transversely isotropic growth, i.e., growth characterized by one preferred direction. On that account, we define a transversely isotropic growth deformation tensor determined by two variables, namely the stretch ratios parallel and perpendicular to the characteristic direction. <br> Another method of material optimization is the adaption of the inner structure f a material to its loading conditions. In anisotropic materials this can be realized by a suitable orientation of the material directions. For example, the trabeculae in the human femur head are oriented such that they can carry the daily loads with an optimum mass. Such a behavior can also be observed in soft tissues. For instance, the fibers of muscles and the collagen fibers in the arterial wall are oriented along the loading directions to carry a maximum of mechanical load. If the overall loading conditions change, for instance during a balloon angioplasty or a stent implantation, the material orientation readapts, which we call reorientation. The anisotropy type in biomaterials is often characterized by fiber reinforcement. A particular subclass of tissues, which includes muscles, tendons and ligaments, is featured by one family of fibers. More complex microstructures, such as arterial walls, show two fiber families, which do not necessarily have to be perpendicular. Within this contribution we confine ourselves to the first case, i.e., transversely isotropic materials indicated by one characteristic direction. The reorientation of the fiber direction in biomaterials is commonly smooth and continuous. For transverse isotropy it can be described by a rotation of the characteristic direction. Analogous to the theory of shells, we additionally exclude drilling rotations, see also Menzel [2006]. However, the driving force for these reorientation processes is still under discussion. Mathematical considerations promote strain driven reorientations. As discussed, for instance, in Vianello [1996], the free energy reaches a critical state for coaxial stresses and strains. For transverse isotropy, it can be shown that this can be achieved if the characteristic direction is aligned with a principal strain direction. From a biological point of view, depending on the kind of material (i.e. bone, muscle tissue, cartilage tissue, etc.), both strains and stresses can be suggested as stimuli for reorientation. Thus, whithin this contribution both approaches are investigated. <br> In contrast to previous works, in which remodeling, growth and reorientation are discussed separately, the present work provides a framework comprising all of the three mentioned effects at once. This admits a direct comparison how and on which level the individual phenomenon is introduced into the material model, and which influence it has on the material behavior. For a uniform description of the phenomenological quantities an internal variable approach is chosen. Moreover, we particularly focus on the algorithmic implementation of the three effects, each on its own, into a finite element framework. The nonlinear equations on the local and the global level are solved by means of the Newton-Raphson scheme. Accordingly, the local update of the internal variables and the global update of the deformation field are consistently linearized yielding the corresponding tangent moduli. For an efficient implementation into a finite element code, unitized update algorithms are given. The fundamental characteristics of the effects are illustrated by means of some representative numerical simulations. Due to the unified framework, combinations of the individual effects are straightforward.

With the burgeoning computing power available, multiscale modelling and simulation has these days become increasingly capable of capturing the details of physical processes on different scales. The mechanical behavior of solids is oftentimes the result of interaction between multiple spatial and temporal scales at different levels and hence it is a typical phenomena of interest exhibiting multiscale characteristic. At the most basic level, properties of solids can be attributed to atomic interactions and crystal structure that can be described on nano scale. Mechanical properties at the macro scale are modeled using continuum mechanics for which we mention stresses and strains. Continuum models, however they offer an efficient way of studying material properties they are not accurate enough and lack microstructural information behind the microscopic mechanics that cause the material to behave in a way it does. Atomistic models are concerned with phenomenon at the level of lattice thereby allowing investigation of detailed crystalline and defect structures, and yet the length scales of interest are inevitably far beyond the reach of full atomistic computation and is rohibitively expensive. This makes it necessary the need for multiscale models. The bottom line and a possible avenue to this end is, coupling different length scales, the continuum and the atomistics in accordance with standard procedures. This is done by recourse to the Cauchy-Born rule and in so doing, we aim at a model that is efficient and reasonably accurate in mimicking physical behaviors observed in nature or laboratory. In this work, we focus on concurrent coupling based on energetic formulations that links the continuum to atomistics. At the atomic scale, we describe deformation of the solid by the displaced positions of atoms that make up the solid and at the continuum level deformation of the solid is described by the displacement field that minimize the total energy. In the coupled model, continuum-atomistic, a continuum formulation is retained as the overall framework of the problem and the atomistic feature is introduced by way of constitutive description, with the Cauchy-Born rule establishing the point of contact. The entire formulation is made in the framework of nonlinear elasticity and all the simulations are carried out within the confines of quasistatic settings. The model gives direct account to measurable features of microstructures developed by crystals through sequential lamination.

In contrast to the spatial motion setting, the material motion setting of continuum mechanics is concerned with the response to variations of material placements of particles with respect to the ambient material. The material motion point of view is thus extremely prominent when dealing with defect mechanics to which it has originally been introduced by Eshelby more than half a century ago. Its primary unknown, the material deformation map is governed by the material motion balance of momentum, i.e. the balance of material forces on the material manifold in the sense of Eshelby. Material (configurational) forces are concerned with the response to variations of material placements of 'physical particles' with respect to the ambient material. Opposed to that, the common spatial (mechanical) forces in the sense of Newton are considered as the response to variations of spatial placements of 'physical particles' with respect to the ambient space. Material forces as advocated by Maugin are especially suited for the assessment of general defects as inhomogeneities, interfaces, dislocations and cracks, where the material forces are directly related to the classical J-Integral in fracture mechanics, see also Gross & Seelig. Another classical example of a material - or rather configurational - force is emblematized by the celebrated Peach-Koehler force, see e.g. the discussion in Steinmann. The present work is mainly divided in four parts. In the first part we will introduce the basic notions of the mechanics and numerics of material forces for a quasi-static conservative mechanical system. In this case the internal potential energy density per unit volume characterizes a hyperelastic material behaviour. In the first numerical example we discuss the reliability of the material force method to calculate the vectorial J-integral of a crack in a Ramberg-Osgood type material under mode I loading and superimposed T-stresses. Secondly, we study the direction of the single material force acting as the driving force of a kinked crack in a geometrically nonlinear hyperelastic Neo-Hooke material. In the second part we focus on material forces in the case of geometrically nonlinear thermo-hyperelastic material behaviour. Therefore we adapt the theory and numerics to a transient coupled problem, and elaborate the format of the Eshelby stress tensor as well as the internal material volume forces induced by the gradient of the temperature field. We study numerically the material forces in a bimaterial bar under tension load and the time dependent evolution of material forces in a cracked specimen. The third part discusses the material force method in the case of geometrically nonlinear isotropic continuum damage. The basic equations are similar to those of the thermo-hyperelastic problem but we introduce an alternative numerical scheme, namely an active set search algorithm, to calculate the damage field as an additional degree of freedom. With this at hand, it is an easy task to obtain the gradient of the damage field which induces the internal material volume forces. Numeric examples in this part are a specimen with an elliptic hole with different semi-axis, a center cracked specimen and a cracked disc under pure mode I loading. In the fourth part of this work we elaborate the format of the Eshelby stress tensor and the internal material volume forces for geometrically nonlinear multiplicative elasto-plasticity. Concerning the numerical implementation we restrict ourselves to the case of geometrically linear single slip crystal plasticity and compare here two different numerical methods to calculate the gradient of the internal variable which enters the format of the internal material volume forces. The two numerical methods are firstly, a node point based approach, where the internal variable is addressed as an additional degree of freedom, and secondly, a standard approach where the internal variable is only available at the integration points level. Here a least square projection scheme is enforced to calculate the necessary gradients of this internal variable. As numerical examples we discuss a specimen with an elliptic inclusion and an elliptic hole respectively and, in addition, a crack under pure mode I loading in a material with different slip angles. Here we focus on the comparison of the two different methods to calculate the gradient of the internal variable. As a second class of numerical problems we elaborate and implement a geometrically linear von Mises plasticity with isotropic hardening. Here the necessary gradients of the internal variables are calculated by the already mentioned projection scheme. The results of a crack in a material with different hardening behaviour under various additional T-stresses are given.