An analytical model of rumpling in thermal barrier coatings

Multilayer thermal barrier coatings (TBCs) deposited on superalloy turbine blades provide protection from combustion temperatures in excess of 1500 °C. One of the dominant failure modes comprises cracking from undulation growth, or rumpling, of the highly compressed oxide layer that grows between the ceramic top coat and the intermetallic bond coat. In this paper, a mechanistic model providing an analytical approximation of undulation growth is presented for realistic cyclic thermal histories. Thickening, lateral growth straining and high temperature yielding of the oxide layer are taken into account. Undulation growth in TBC systems is highly nonlinear and characterized by more than 20 material and geometric parameters, highlighting the importance of a robust yet computationally efficient model. At temperatures above 600 °C, the bond coat creeps. Thermal expansion mismatch occurs between the superalloy substrate and the oxide layer and, in some systems, the bond coat. In addition, some bond coats, such as PtNiAl, exhibit a martensitic phase transformation accompanied by nearly a 1% linear expansion, giving rise to a large effective mismatch. These two mismatches promote undulation growth. Nonlinear interaction between the stress in the bond coat induced by the constraining effect of the thick substrate and normal tractions applied at the surface of the bond coat by the compressed, undulating oxide layer produces an increment of undulation growth during each thermal cycle, before the stress decays by creep. A series of problems for systems without the ceramic top coat are used to elucidate the mechanics of undulation growth and to replicate trends observed in a series of experiments and in prior finite-element simulations. The model is employed to study for the first time the effect on undulation growth of a shift in the temperature range over which the transformation occurs, as well as the relative importance of the transformation compared to thermal expansion mismatch. The role of the top coat and other viable ways of reducing undulation growth are considered.     

Dynamic plasticity and fracture in high density polycrystals: constitutive modeling and numerical simulation

Presented is a constitutive framework for modeling the dynamic response of polycrystalline microstructures, posed in a thermodynamically consistent manner and accounting for finite deformation, strain rate dependence of flow stress, thermal softening, thermal expansion, heat conduction, and thermoelastic coupling. Assumptions of linear and square-root dependencies, respectively, of the stored energy and flow stresses upon the total dislocation density enable calculation of the time-dependent fraction of plastic work converted to heat energy. Fracture at grain boundary interfaces is represented explicitly by cohesive zone models. Dynamic finite element simulations demonstrate the influences of interfacial separation, random crystallographic orientation, and grain morphology on the high-rate tensile response of a realistic two-phase material system consisting of comparatively brittle pure tungsten (W) grains embedded in a more ductile matrix of tungsten-nickel iron (W-Ni-Fe) alloy. Aspects associated with constitutive modeling of damage and failure in the homogenized material system are discussed in light of the computational results.     

Modeling the effects of material non-linearity using moving window micromechanics

In the analysis of materials with random heterogeneous microstructure the assumption is often made that material behavior can be represented by homogenized or effective properties. While this assumption yields accurate results for the bulk behavior of composite materials, it ignores the effects of the random microstructure. The spatial variations in these microstructures can focus, initiate and propagate localized non-linear behavior, subsequent damage and failure. In previous work a computational method, moving window micromechanics (MW), was used to capture microstructural detail and characterize the variability of the local and global elastic response. Digital images of material microstructure described the microstructure and a local micromechanical analysis was used to generate spatially varying material property fields. The strengths of this approach are that the material property fields can be consistently developed from digital images of real microstructures, they are easy to import into finite element models (FE) using regular grids, and their statistical characterizations can provide the basis for simulations further characterizing stochastic response. In this work, the moving window micromechanics technique was used to generate material property fields characterizing the non-linear behavior of random materials under plastic yielding; specifically yield stress and hardening slope, post yield. The complete set of material property fields were input into FE models of uniaxial loading. Global stress strain curves from the FE–MW model were compared to a more traditional micromechanics model, the generalized method of cells. Local plastic strain and local stress fields were produced which correlate well to the microstructure. The FE–MW method qualitatively captures the inelastic behavior, based on a non-linear flow rule, of the sample continuous fiber composites in transverse uniaxial loading.     

Microstructure-based modelling of multiphase materials and complex structures

Micromechanical approaches are frequently employed to monitor local and global field quantities and their evolution under varying mechanical and/or thermal loading scenarios. In this contribution, an overview on important methods is given that are currently used to gain insight into the deformational and failure behaviour of multiphase materials and complex structures. First, techniques to represent material microstructures are reviewed. It is common to either digitise images of real microstructures or generate virtual 2D or 3D microstructures using automated procedures (e.g. Voronoï tessellation) for grain generation and colouring algorithms for phase assignment. While the former method allows to capture exactly all features of the microstructure at hand with respect to its morphological and topological features, the latter method opens up the possibility for parametric studies with respect to the influence of individual microstructure features on the local and global stress and strain response. Several applications of these approaches are presented, comprising low and high strain behaviour of multiphase steels, failure and fracture behaviour of multiphase materials and the evolution of surface roughening of the aluminium top metallisation of semiconductor devices.     

Measurement of coatings' elastic properties by mechanical methods: Part 2. Application to thermal barrier coatings

Elastic properties of a thermal barrier ceramic coating composed of an NiCoCrAIY bond coat and a ZrO₂(Y₂O₃) top coat were measured by a four-point bending rig in the temperature range 20°C–900°C. Different types of specimens (i.e., with bond coat only or with bond coat and top coat, on one side or on both sides) were employed. Test procedures were based on the theory discussed in Part 1 to enhance accuracy and to estimate confidence intervals. In particular, the method employed at high temperature was calibrated at room temperature by comparing the results with those obtained by methods with low sensitivity to layer thicknesses. For the bond coat, Young's modulus was found to be temperature independent up to about 500°C; a decreasing trend was observed above this temperature. For the top coat, a slightly temperature range examined. A possible explanation is given on the basis of phase transformation and the microstructure of the two layers. At room temperature, Poisson's ratio for the bond coat was found to be near 0.3, whereas a near zero value was measured for the top coat.     

Damage-induced nonassociated inelastic flow in rock salt

The multimechanism deformation coupled fracture model recently developed by Chanet al. [1992], for describing time-dependent, pressure-sensitive inelastic flow and damage evolution in crystalline solids was evaluated against triaxial creep experiments on rock salt. Guided by experimental observations, the kinetic equation and the flow law for damage-induced inelastic flow in the model were modified to account for the development of damage and inelastic dillation in the transient creep regime. The revised model was then utilized to obtain the creep response and damage evolution in rock salt as a function of confining pressure and stress difference. Comparison between model calculation and experiment revealed that damage-induced inelastic flow is nonassociated, dilational, and contributes significantly to the macroscopic strain rate observed in rock salt deformed at low confining pressures. The inelastic strain rate and volumetric strain due to damage decrease with increasing confining pressures, and all are suppressed at sufficiently high confining pressures.     

Micromechanical analysis of lattice blocks

Multiphase lattice blocks with periodic structure are analyzed by a continuum-based micromechanical approach. As a result, effective stiffness tensors, global initial yield surfaces, global damage thresholds, effective inelastic stress–strain responses and critical yielding temperatures of lattice blocks are established. Applications are given for various types of elastic and inelastic lattice blocks made of an aluminum alloy. Furthermore, a lattice block with negative effective Poisson’s ratios is considered, and two types of two-phase lattice blocks that are capable to produce negative effective coefficients of thermal expansion are presented.     

Wave propagation and dynamic analysis of smoothly graded heterogeneous continua using graded finite elements

The dynamic behavior of smoothly graded heterogeneous materials is investigated using the finite element method. The global variation of material properties (e.g., Young’s modulus, Poisson’s ratio and mass density) is treated at the element level using a generalized isoparametric formulation. Three classes of examples are presented to illustrate this approach and to investigate the influence of material inhomogeneity on the characteristics of wave propagation pattern and stress redistribution. First, a cantilever beam example is presented for verification purposes. Emphasis is placed on the comparison of numerical results with analytical ones, as well as modal analysis for beams with different material gradation profiles. Second, wave propagation patterns are explored for a fixed-free slender bar considering homogeneous, bi-material, tri-layered and smoothly graded materials (steel/alumina), which also provide further verification of the numerical procedures. Comparison of stress histories in these samples indicates that the smooth transition of material gradation considerably alleviates the stress discontinuity in the bi-material system (with sharp interface). Third, a three-point-bending epoxy/glass graded beam specimen is investigated for validation purposes. The beam is graded along the height direction. Stress evolution history at a location of interest is analyzed in detail, which not only reveals the dependence of stress evolution on material gradation direction, but also provides information predictive of potential material failure time for graded beams with different material gradation profiles. Jointly, these three classes of examples provide proper verification and validation for the present numerical techniques.     

Higher-order theory for periodic multiphase materials with inelastic phases

An extension of a recently-developed linear thermoelastic theory for multiphase periodic materials is presented which admits inelastic behavior of the constituent phases. The extended theory is capable of accurately estimating both the effective inelastic response of a periodic multiphase composite and the local stress and strain fields in the individual phases. The model is presently limited to materials characterized by constituent phases that are continuous in one direction, but arbitrarily distributed within the repeating unit cell which characterizes the material's periodic microstructure. The model's analytical framework is based on the homogenization technique for periodic media, but the method of solution for the local displacement and stress fields borrows concepts previously employed by the authors in constructing the higher-order theory for functionally graded materials, in contrast with the standard finite-element solution method typically used in conjunction with the homogenization technique. The present approach produces a closed-form macroscopic constitutive equation for a periodic multiphase material valid for both uniaxial and multiaxial loading. The model's predictive accuracy in generating both the effective inelastic stress-strain response and the local stress and inelastic strain fields is demonstrated by comparison with the results of an analytical inelastic solution for the axisymmetric and axial shear response of a unidirectional composite based on the concentric cylinder model and with finite-element results for transverse loading.     

Debonding of graded coatings under in-plane compression

Graded materials are multiphase composites with continuously varying thermophysical properties. The concept provides material scientists and engineers with an important tool to develop new materials tailored for some specific applications. One such application of this new class of materials is as top coats or interfacial regions in thermal barrier systems. A widely observed failure mode in these layered materials is known to be interfacial cracking that leads to spallation. In many cases it is the buckling instability of coating under mechanically or thermally induced compressive stresses that triggers spallation. Under in-plane loading since the linear elastic small deformation theory gives only a trivial solution, in this study the plane strain interface crack problem for a graded coating bonded to a homogeneous substrate is formulated by using a kinematically nonlinear continuum theory. Both the instability and the postbuckling problems are considered. The main objective of the study is the investigation of the influence of material nonhomogeneity, kinematic nonlinearity and plate approximation on the critical instability load and on such fracture mechanics parameters as strain energy release rate, stress intensity factors and crack opening displacements.     

Stress intensity factor analysis of a three-dimensional interfacial corner between anisotropic bimaterials under thermal stress

A numerical method using a path-independent H-integral based on the conservation integral was developed to analyze the singular stress field of a three-dimensional interfacial corner between anisotropic bimaterials under thermal stress. In the present method, the shape of the corner front is smooth. According to the theory of linear elasticity, asymptotic stress near the tip of a sharp interfacial corner is generally singular as a result of a mismatch of the materials’ elastic constants. The eigenvalues and the eigenfunctions are obtained using the Williams eigenfunction method, which depends on the anisotropic materials’ properties and the geometry of an interfacial corner. The order of the singularity related to the eigenvalue is real, complex or power-logarithmic. The amplitudes of the singular stress terms can be calculated using the H-integral. The stress and displacement around an interfacial corner for the H-integral are obtained using finite element analysis. In this study, a proposed definition of the stress intensity factors of an interfacial corner, which includes those of an interfacial crack and a homogeneous crack, is used to evaluate the singular stress fields. Asymptotic solutions of stress and displacement around an interfacial corner front are uniquely obtained using these stress intensity factors. To prove the accuracy of the present method, several different kinds of examples are shown such as interfacial corners or cracks in three-dimensional structures.     

A multi-scale constitutive model for the sintering of an air-plasma-sprayed thermal barrier coating, and its response under hot isostatic pressing

A micromechanical model is developed for the sintering of an air-plasma-sprayed, thermal barrier coating, and is used to make predictions of microstructure evolution under free sintering and under hot isostatic pressing. It is assumed that the splats of the coating are separated by penny-shaped cracks; the faces of these cracks progressively sinter together at contacting asperities, initially by the mechanism of plastic yield and subsequently by interfacial diffusion. Diffusion is driven by the reduction in interfacial energy at the developing contacts of the cracks and also by the local contact stress at asperities. The contact stress arises from the remote applied stress and from mechanical wedging of the rough crack surfaces. Sintering of the cracks leads to an elevation in both the macroscopic Young's modulus and thermal conductivity of the coating, and thereby leads to a degradation in thermal performance and durability. An assessment is made of the relative roles of surface energy, applied stress and crack face roughness upon the sintering response and upon the evolution of the pertinent mechanical and physical properties. The evolution in microstructure is predicted for free sintering and for hot isostatic pressing in order to provide guidance for experimental validation of the micromechanical model.     

Modeling the evolution of stress due to differential shrinkage in powder-processed functionally graded metal–ceramic composites during pressureless sintering

Pressureless sintering of powder-processed functionally graded materials is being pursued to economically produce metal–ceramic composites for a variety of high-temperature (e.g., thermal protection) and energy-absorbing (e.g., armor) applications. During sintering, differential shrinkage induces stresses that can compromise the integrity of the components. Because the strength evolves as the component is sintered, it is important to model how the evolution of the differential shrinkage governs the stress distribution in the component in order to determine when the strength will be exceeded and cracking initiated. In this investigation, a model is proposed that describes the processing/microstructure/property/performance relationship in pressurelessly sintered functionally graded plates and rods. This model can be used to determine appropriate shrinkage rates and gradient architectures for a given component geometry that will prevent the component from cracking during pressureless sintering by balancing the evolution of strength, which is assumed to be a power law function of the porosity, with the evolution of stress. To develop this model, the powder mixture is considered as a three-phase material consisting of voids, metal particles, and ceramic particles. A micromechanical thermal elastic–viscoplastic constitutive model is then proposed to describe the thermomechanical behavior of the composite microstructure. The subsequent evolution of the thermomechanical properties of the matrix material during sintering is assumed to obey a power law relationship with the level of porosity, which is directly related to the shrinkage strain, and was refined to account for the evolving interparticle cohesion of the matrix phase due to sintering. These thermomechanical properties are incorporated into a 2-D thermomechanical finite element analysis to predict the stress distributions and distortions that arise from the evolution of differential shrinkage during the pressureless sintering process. Differential shrinkage results were verified quantitatively through comparison with the shape profile for a pressurelessly sintered functionally graded nickel–alumina composite plate with a cylindrical geometry, and the stress distribution results verified from qualitative observations of the absence or presence of cracking as well as the location in specimens with different gradient architectures. The cracking was mitigated using a reverse gradient at one end of the specimen, and the resulting distortions associated with the shape profile were determined to be no more than 15% reduced from the predictions. The effects of geometry were also studied out-of-plane by transforming the plate into a rod through an increase in thickness, while in-plane effects were studied by comparing the results from the cylindrical specimen with a specimen that has a square cross-sectional geometry. By transforming from a plate to a rod geometry, the stress no longer exceeds critical levels and cracks do not form. The results from the in-plane geometric study indicated that critical stresses were reached in the square geometry at temperatures 100 °C less than in the cylindrical geometry. Additionally, the location of primary cracking was shifted towards the metal-rich end of the specimen, while the stress distribution associated with this shift and the lower temperature for the critical stress resulted in secondary cracking.     

Homogenization towards a mechanistic Rigid Body and Spring Model (HRBSM) for the non-linear dynamic analysis of 3D masonry structures

A mechanistic model with rigid elements and interfaces suitable for the non-linear dynamic analysis of full scale 3D masonry buildings is presented. The model relies into two steps: in the first step, a simplified homogenization is performed at the meso-scale to deduce the mechanical properties of a macroscopic material, to be used in structural applications; the second step relies into the implementation of a Rigid Body and Spring Model (RBSM) constituted by rigid elements linked with homogenized interfaces. In the homogenization step, a running bond elementary cell is discretized with 24 three-node plane-stress elastic triangular elements and non-linear interfaces representing mortar joints. It is shown how the mechanical problem in the unit cell is characterized by few displacement variables and how homogenized stress–strain curves can be evaluated by means of a semi-analytical approach. The second step relies on the implementation of the homogenized curves into a RBSM, where an entire masonry structure can be analyzed in the non-linear dynamic range through a discretization with rigid elements and inelastic interfaces. Non-linear structural analyses are conducted on a church façade interconnected with a portion of the perpendicular walls and on a small masonry building, for which experimental and numerical data are available in the literature, in order to show how quite reliable results may be obtained with a limited computational effort.     

From coherent to incoherent mismatched interfaces: A generalized continuum formulation of surface stresses

The equilibrium of coherent and incoherent mismatched interfaces is reformulated in the context of continuum mechanics based on the Gibbs dividing surface concept. Two surface stresses are introduced: a coherent surface stress and an incoherent surface stress, as well as a transverse excess strain. The coherent surface stress and the transverse excess strain represent the thermodynamic driving forces of stretching the interface while the incoherent surface stress represents the driving force of stretching one crystal while holding the other fixed and thereby altering the structure of the interface. These three quantities fully characterize the elastic behavior of coherent and incoherent interfaces as a function of the in-plane strain, the transverse stress and the mismatch strain. The isotropic case is developed in detail and particular attention is paid to the case of interfacial thermo-elasticity. This exercise provides an insight on the physical significance of the interfacial elastic constants introduced in the formulation and illustrates the obvious coupling between the interface structure and its associated thermodynamics quantities. Finally, an example based on atomistic simulations of Cu/Cu₂O interfaces is given to demonstrate the relevance of the generalized interfacial formulation and to emphasize the dependence of the interfacial thermodynamic quantities on the incoherency strain with an actual material system.     

A multi-axial, multimechanism based constitutive model for the comprehensive representation of the evolutionary response of SMAs under general thermomechanical loading conditions

We present a fully general, three dimensional, constitutive model for Shape Memory Alloys (SMAs), aimed at describing all of the salient features of SMA evolutionary response under complex thermomechanical loading conditions. In this, we utilize the mathematical formulation we have constructed, along with a single set of the model’s material parameters, to demonstrate the capturing of numerous responses that are experimentally observed in the available SMA literature. This includes uniaxial, multi-axial, proportional, non-proportional, monotonic, cyclic, as well as other complex thermomechanical loading conditions, in conjunction with a wide range of temperature variations. The success of the presented model is mainly attributed to the following two main factors. First, we use multiple inelastic mechanisms to organize the exchange between the energy stored and energy dissipated during the deformation history. Second, we adhere strictly to the well established mathematical and thermodynamical requirements of convexity, associativity, normality, etc. in formulating the evolution equations governing the model behavior, written in terms of the generalized internal stress/strain tensorial variables associated with the individual inelastic mechanisms. This has led to two important advantages: (a) it directly enabled us to obtain the limiting/critical transformation surfaces in the spaces of both stress and strain, as importantly required in capturing SMA behavior; (b) as a byproduct, this also led, naturally, to the exhibition of the apparent deviation from normality, when the transformation strain rate vectors are plotted together with the surfaces in the space of external/global stresses, that has been demonstrated in some recent multi-axial, non-proportional experiments.     

A chemo-mechanical model coupled with thermal effect on the hollow core–shell electrodes in lithium-ion batteries

Electrode is a key component to remain durability and safety of lithium-ion(Li-ion) batteries. Li-ion insertion/removal and thermal expansion mismatch may induce high stress in electrode during charging and discharging processes. In this paper, we present a continuum model based on COMSOL Multiphysics software, which involves thermal, chemical and mechanical behaviors of electrodes. The results show that,because of diffusion-induced stress and thermal mismatch, the electrode geometry plays an important role in diffusion kinetics of Li-ions. A higher local compressive stress results in a lower Li-ion concentration and thus a lower capacity when a particle is embedded another, which is in agreement with experimental observations.     

On evolving deformation microstructures in non-convex partially damaged solids

The paper outlines a relaxation method based on a particular isotropic microstructure evolution and applies it to the model problem of rate independent, partially damaged solids. The method uses an incremental variational formulation for standard dissipative materials. In an incremental setting at finite time steps, the formulation defines a quasi-hyperelastic stress potential. The existence of this potential allows a typical incremental boundary value problem of damage mechanics to be expressed in terms of a principle of minimum incremental work. Mathematical existence theorems of minimizers then induce a definition of the material stability in terms of the sequential weak lower semicontinuity of the incremental functional. As a consequence, the incremental material stability of standard dissipative solids may be defined in terms of weak convexity notions of the stress potential. Furthermore, the variational setting opens up the possibility to analyze the development of deformation microstructures in the post-critical range of unstable inelastic materials based on energy relaxation methods. In partially damaged solids, accumulated damage may yield non-convex stress potentials which indicate instability and formation of fine-scale microstructures. These microstructures can be resolved by use of relaxation techniques associated with the construction of convex hulls. We propose a particular relaxation method for partially damaged solids and investigate it in one- and multi-dimensional settings. To this end, we introduce a new isotropic microstructure which provides a simple approximation of the multi-dimensional rank-one convex hull. The development of those isotropic microstructures is investigated for homogeneous and inhomogeneous numerical simulations.