Development of inter- and intragranular stresses during switching of ferroelectric polycrystals

Ferroelectrics are crystalline inorganic materials consisting of domains with different directions of spontaneous polarization. By application of sufficiently high electric fields, these domains can switch into a common direction, thus making the material piezoelectric. Due to ferroelasticity, the domains can be also switched into different states by the application of mechanical stress. In polycrystalline materials, as used in most applications, electric and stress fields interact so as to maintain compatibility. We study the influence of grain-to-grain interactions on the overall and local switching behavior and in particular the induced stresses inside grains and across grain boundaries. The behavior inside each grain is represented by the single-crystal model of [Huber, J.E., Fleck, N.A., Landis, C.M., McMeeking, R.M., 1999. A constitutive model for ferroelectric polycrystals. Journal of the Mechanics and Physics of Solids 47 (8), 1663–1697] and the polycrystal response is obtained through a two-dimensional multi-grain model in which grains are represented individually. We investigate the effect of random grain orientations, both in the plane of consideration and in three directions, and compare plane strain with plane stress conditions. It is found that the overall piezoelectric response under electric loading is not dependent only on the intra- and intergranular stresses in the plane but is also significantly affected by stresses in through-thickness direction.     

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.     

Role of discrete intra-granular slip bands on the strain-hardening of polycrystals

This work investigates a new micromechanical modeling of polycrystal plasticity, accounting slip bands for physical plastic heterogeneities considered as periodically distributed within grains. These intra-granular plastic heterogeneities are modeled by parallel flat ellipsoidal sub-domains, each of them may have a distinct uniform plastic slip. To capture the morphology of slip bands occurring in plastically deforming polycrystals, these interacting sub-domains are considered as oblate spheroids periodically distributed and constrained by spherical grain boundaries. In this paper, we focus the study on the influences of internal length scale parameters related to grain size, spatial period and thickness of slip bands on the overall material’s behavior. In a first part, the Gibbs free energy accounting for elastic interactions between plastic heterogeneities is calculated thanks to the Green function’s method in the case of an isolated spherical grain with plastic strain occurring only in slip bands embedded in an infinite elastic matrix. In a second part, the influence of discrete periodic distributions of intra-granular slip bands on the polycrystal’s behavior is investigated considering an aggregate with random crystallographic orientations. When the spatial period of slip bands is on the same order as the grain radius, the polycrystal’s mechanical behavior is found strongly dependent on the ratio between the spatial period of slip bands and the grain size, as well as the ratio between the slip band thickness and the grain size, which cannot be captured by classic length scale independent Eshelby-based micromechanics.     

COHESIVE ZONE MODELING OF INTERGRANULAR CRACKING OF INTERMETALLIC COMPOUNDS IN SOLDER JOINTS

为研究焊锡接点金属间化合物微结构对其微观-宏观力学行为的影响,采用Voronoi图算法构造了金属间化合物的晶粒尺度几何模型,通过在晶粒界面配置内聚力界面单元,提出了模拟金属间化合物晶粒界面裂纹起裂、扩展与连通的有限元数值模拟方法。基于该方法,研究了晶粒形状和晶粒界面缺陷对晶界微开裂模式和整体响应的影响,研究了金属间化合物微结构对焊锡接点强度和破坏模式的影响。结果表明,晶粒形状对整体强度影响不大,但对微裂纹开裂模式有影响。当考虑晶界随机缺陷时,强度较低的晶粒界面对整体强度影响较大。金属间化合物层的厚度对焊锡接点强度和破坏模式均有影响,而金属间化合物与焊料界面的粗糙度主要影响焊锡接点的破坏模式。     

Evaluation of finite element based analysis of 3D multicrystalline aggregates plasticity: Application to crystal plasticity model identification and the study of stress and strain fields near grain boundaries

Plastic heterogeneities of hexagonal close-packed (HCP) materials are numerically investigated at the grain level. Intensive use of parallel Finite Elements computations enables us to study micro-plasticity of realistic 3D multicrystalline aggregates, including, macroscopic mechanical responses but also average responses in each grain and particularly local stress and strain fields. This paper focuses on three applications of this simulation method. The first part of this paper is devoted to a fine analysis of micro-plasticity of HCP materials. Intergranular but also intragranular stress and strain heterogeneities are described and micro-plasticity patterns are displayed throughout the 3D microstructures. A special attention is paid to the sensitivity of simulations with respect to the mesh discretization, the element interpolation and the geometrical representation of grain boundaries, in terms of macroscopic and local responses. Later, a simplified homogenization method is evaluated, regarding results of the first part. Afterwards, this method is applied with a zirconium alloy to identify a set of coefficients for a single crystal plasticity model. Finally, in order to provide critical information for intergranular damage phenomena (reported in literature for zirconium alloys), the third part provides a statistical analysis of over-stresses at grain boundaries.     

Atomistic based continuum investigation of plastic deformation in nanocrystalline copper

A continuum model of nanocrystalline copper was developed based on results from independent atomistic calculations on 11 bicrystals containing high angle grain boundaries. The relationship between grain boundary structure and its mechanical response was investigated. Based on the atomistic calculations; a constitutive law for grain boundary interfaces was implemented within a finite element calculation that consisted of a microstructure loaded in compression. The yield strength as a function of grain size was compared to experimental data and molecular dynamics results. Calculations were performed to demonstrate the relationship between intragranular plasticity and grain boundary sliding.     

铁电陶瓷宏观单轴力电行为的双面模型

铁电陶瓷以其优越的力电耦合性作为新型的智能材料使用. 提出基于弹塑性双面理论的宏观铁电本构模型. 根据铁电陶瓷内部电畴在外电场和机械场作用下的微观运动，在宏观上除引入材料的畴变面外，还首次引入饱和面，并考虑以畴变面与饱和面之间的广义距离来表征铁电陶瓷的非线性行为. 数值计算结果与实验数据的比较表明所提出的初步理论可适当地反映力电加载下铁电陶瓷的宏观非线性行为.     

A hybrid finite element formulation for polycrystal plasticity with consideration of macrostructural and microstructural linking

A hybrid finite element formulation for the plastic deformation of FCC metals with anisotropy is outlined. Polycrystal plasticity theory is used to develop the constitutive response. The hybrid approach facilitates introduction of the microscale stress in the macroscopic statement of equilibrium. Convergence of the hybrid formulation is contrasted with that of a velocity-pressure formulation. It is demonstrated that the hybrid formulation is well suited for studies where significant spatial variations in constitutive response result from having only one, or a very few, crystal orientations represented in each finite element. A simulation of channel die compression is made with one crystal per finite element. The resulting texture evolution is compared with other texture evolution models and experimental data for cold rolled aluminum. It is demonstrated that the brass texture component, observed in the experimental data, is developed through shear deformations arising from grain-to-grain interactions.     

Numerical Modeling of Elastic Spherical Contact for Mohr-Coulomb Type Failures in Micro-Geomaterials

The contact behavior for geological materials, such as reservoir shale rock, is simulated using the finite element method by considering a nano-indenter tip indenting into a geomaterial obeying the Mohr-Coulomb failure criterion. The deformation and slip at the micro-scale along the shear direction in grain-to-grain contact follows the Coulomb frictional/sliding failure criterion, while the linear elastic force-displacement law is enforced in the direction normal to the contact surface. A series of simulations are performed to study the effect of cohesion, friction angle, and tensile strength on the contact response. For a material with very high cohesion and frictionless contact, the indented geomaterial behaves almost purely as an elastic medium. In this case, the indentation process converges to the classic Hertz grain-to-grain spherical contact model. For a material with extremely low cohesion, the geomaterial behaves like cohesionless granular material at the micro-scale. For materials with finite cohesion values, such as shales, the force-displacement responses are analyzed and reported. This simulation is compared to micro-indentation tests using a spherical indenter tip conducted on preserved samples of Woodford shale.     

Coupling between martensitic phase transformations and plasticity: A microstructure-based finite element model

A microstructural finite element (MFE) model is developed to capture the interaction between martensitic transformations and plasticity in NiTi shape memory alloys (SMAs). The interaction is modeled through the grain-to-grain redistribution of stress caused by both plasticity and phase transformation, so that each mechanism affects the driving force of the other. A unique feature is that both processes are modeled at a crystallographic level and are allowed to operate simultaneously. The model is calibrated to pseudoelastic data for select single crystals of Ti–50.9at.%Ni. For polycrystals, plasticity is predicted to enhance the overall martensite volume fraction at a given applied stress. Upon unloading, residual stress can induce remnant (retained) martensite. For thermal cycling under load bias, plasticity is observed to limit the net transformation strain/cycle and increase the hysteretic width. Deformation processing, via plastic pre-straining at elevated temperature, is shown to dramatically alter subsequent pseudoelastic response, as well as induce two-way shape memory behavior during no-load thermal cycling. Overall, the model is suitable at smaller imposed strains, where martensite detwinning is not expected to dominate.     

An experimental study on grain deformation and interactions in an Al-0.5%Mg multicrystal

Heterogeneous plastic deformation behavior of a coarse-grained Al-0.5%Mg multicrystal was investigated experimentally at the individual grain level. A flat uniaxial tensile specimen consisting of a single layer of millimeter-sized grains was deformed quasi-statically up to an axial strain of 15% at room temperature. The initial local crystallographic orientations of the grains and their evolutions after 5, 12, and 15% plastic strains were measured by electron backscattered diffraction pattern analysis in a scanning electron microscope. The local in-plane plastic strains and rigid body rotations of the grains were measured by correlation of digital optical video images of the specimen surface acquired during the tensile test. It is found that both intergranular and intragranular plastic deformation fields in the aluminum multicrystal specimen under uniaxial tension are highly heterogeneous. Single or double sets of slip-plane traces were predominantly observed on the electro-polished surfaces of the millimeter-sized grains after deformation. The active slip systems associated with these observed slip-plane traces were identified based on the grain orientation after deformation, the Schmid factor, and grain interactions in terms of the slip-plane trace morphology at grain boundaries. It is found that the aluminum multicrystal obeys neither the Sachs nor the Taylor polycrystal deformation models but deforms heterogeneously to favor easy slip transmission and accommodation among the grains.     

The effect of microstructural morphology on the elastic,inelastic, and degradation behaviors of aluminum–alumina composites

Micromechanical models with idealized and simplified shapes of inhomogeneities have been widely used to obtain the average (macroscopic) mechanical response of different composite materials. The main purpose of this study is to examine whether the composites with irregular shapes of inhomogeneities, such as in the aluminum–alumina (Al–Al₂O₃) composites, can be approximated by considering idealized and simplified shapes of inhomogeneities in determining their overall macroscopic mechanical responses. We study the effects of microstructural characteristics, on mechanical behavior (elastic, inelastic, and degradation) of the constituents, and shapes and distributions of the pores and inclusions (inhomogeneities), and thermal stresses on the overall mechanical properties and response of the Al–Al₂O₃ composites. Microstructures of a composite with 20% alumina volume content are constructed from the microstructural images of the composite obtained by scanning electron microscopy (SEM). The SEM images of the composite are converted to finite element (FE) meshes, which are used to determine the overall mechanical response of the Al–Al₂O₃ composite. We also construct micromechanics model by considering circular shapes of the inhomogeneities, while maintaining the same volume contents and locations of the inhomogeneities as the ones in the micromechanics model with actual shapes of inhomogeneities. The macroscopic elastic and inelastic responses and stress fields in the constituents from the micromechanics models with actual and circular shapes of inhomogeneities are compared and discussed.     

Defect redistribution within a continuum grain boundary plasticity model

The mechanical response of polycrystalline metals is significantly affected by the behaviour of grain boundaries, in particular when these interfaces constitute a relatively large fraction of the material volume. One of the current challenges in the modelling of grain boundaries at a continuum (polycrystalline) scale is the incorporation of the many different interaction mechanisms between dislocations and grain boundaries, as identified from fine-scale experiments and simulations. In this paper, the objective is to develop a model that accounts for the redistribution of the defects along the grain boundary in the context of gradient crystal plasticity. The proposed model incorporates the nonlocal relaxation of the grain boundary net defect density. A numerical study on a bicrystal specimen in simple shear is carried out, showing that the spreading of the defect content has a clear influence on the macroscopic response, as well as on the microscopic fields. This work provides a basis that enables a more thorough analysis of the plasticity of polycrystalline metals at the continuum level, where the plasticity at grain boundaries matters.     

Micro–macro analysis of shape memory alloy composites

The aim of the paper is to develop a micro–macro approach for the analysis of the mechanical behavior of composites obtained embedding long fibers of Shape Memory Alloys (SMA) into an elastic matrix. In order to determine the overall constitutive response of the SMA composites, two homogenization techniques are proposed: one is based on the self-consistent method while the other on the analysis of a periodic composite. The overall response of the SMA composites is strongly influenced by the pseudo-elastic and shape memory effects occurring in the SMA material. In particular, it is assumed that the phase transformations in the SMA are governed by the wire temperature and by the average stress tensor acting in the fiber. A possible prestrain of the fibers is taken into account in the model.Numerical applications are developed in order to analyze the thermo-mechanical behavior of the SMA composite. The results obtained by the proposed procedures are compared with the ones determined through a micromechanical analysis of a periodic composite performed using suitable finite elements.Then, in order to study the macromechanical response of structural elements made of SMA composites, a three-dimensional finite element is developed implementing at each Gauss point the overall constitutive laws of the SMA composite obtained by the proposed homogenization procedures. Some numerical applications are developed in order to assess the efficiency of the proposed micro–macro model.     

Mechanical model for staggered bio-structure

A generic mechanical model for bio-composites, including stiff platelets arranged in a staggered order inside a homogeneous soft matrix, is proposed. Equations are formulated in terms of displacements and are characterized by a set of non-dimensional parameters. The displacements, stress fields and effective modulus of the composite are formulated. Two analytical models are proposed, one which includes the shear deformations along the entire medium and another simplified model, which is applicable to a slender geometry and yields a compact expression for the effective modulus. The results from the models are validated by numerical finite element simulations and found to be compatible with each other for a wide range of geometrical and material properties. Finally, the models are solved for two bio-structures, nacre and a collagen fibril, and their solutions are discussed.     

Crystal plasticity model with enhanced hardening by geometrically necessary dislocation accumulation

A strain gradient dependent crystal plasticity approach is used to model the constitutive behaviour of polycrystal FCC metals under large plastic deformation. Material points are considered as aggregates of grains, subdivided into several fictitious grain fractions: a single crystal volume element stands for the grain interior whereas grain boundaries are represented by bi-crystal volume elements, each having the crystallographic lattice orientations of its adjacent crystals. A relaxed Taylor-like interaction law is used for the transition from the local to the global scale. It is relaxed with respect to the bi-crystals, providing compatibility and stress equilibrium at their internal interface. During loading, the bi-crystal boundaries deform dissimilar to the associated grain interior. Arising from this heterogeneity, a geometrically necessary dislocation (GND) density can be computed, which is required to restore compatibility of the crystallographic lattice. This effect provides a physically based method to account for the additional hardening as introduced by the GNDs, the magnitude of which is related to the grain size. Hence, a scale-dependent response is obtained, for which the numerical simulations predict a mechanical behaviour corresponding to the Hall-Petch effect. Compared to a full-scale finite element model reported in the literature, the present polycrystalline crystal plasticity model is of equal quality yet much more efficient from a computational point of view for simulating uniaxial tension experiments with various grain sizes.     

Filtration in a Porous Granular Medium: 2. Application of Bubble Model to 1-D Column Experiments

This paper describes the formulation of a quasi-1-D network model, referred to as the ‘bubble model’, and its application for simulating particle transport and filtration through a granular filter bed. The model comprises a series of homogeneous sites linked through bundles of cylindrical bonds that represent flow pathways through distributions of pores and pore throats. This model incorporates pore scale processes of particle sieving and infiltration are based on numerical simulations described in a companion paper. The modeling of infiltration is further refined based on detailed experimental observations and measurements of the filtration of a dilute suspension of acrylic particles through a column of glass beads reported by Yoon et al. (2005 Water Resour. Res., to appear). Their data distinguish (a) between the collection of particles on grain surfaces and at grain-to-grain contact points, and (b) between particles that are fully entrapped and those that are hindered (temporarily collected) and can later become detached. These effects are represented by two parameters that characterize the probability of attachment and are linked to the surface roughness of the grains; one that describes the minimum particle size that can be fully entrapped, and one that describes the detachment rate. These parameters can be readily calibrated from conventional measurements of effluent concentration and effluent particle size distribution. Detailed comparisons with the data reported by Yoon et al. show that the proposed bubble model is able to achieve reliable predictions of the spatial distribution of particles within the filter bed following phases of particle injection and washing.     

Constitutive modeling of soil-structure interface through the concept of critical state soil mechanics

The behavior of soil-structure interface can be crucial to the overall response of a soil-structure system. The numerical simulation of soil-structure interaction problem requires proper modeling of the interface. The similarity between the behavior of soil and interface is first analyzed in the present paper. With this similarity, the concept of critical state soil mechanics (CSSM), which has been successfully used in the modeling of soil behavior, is used to develop a constitutive model for soil-structure interface in the framework of generalized plasticity. The model is capable of modeling strain hardening, softening, normal dilatancy and stress-path dependency of interface between sandy soil and structures during shearing. The effects of normal pressure as well as density of sand are captured in the model. The performance of the model is verified with various experimental results. The unified modeling of the behavior of interfaces with different roughness, different density of soil and different normal pressures using the concept of CSSM is also successfully attempted.