Analysis of vertical cracking phenomena in tensile-strained epitaxial film on a substrate: Part I. Mathematical formulation

This paper presents an analysis of a single vertical crack and periodically distributed vertical cracks in an epitaxial film on a semi-infinite substrate where the cracks penetrate into the substrate. The film and substrate materials have different anisotropic elastic constants, necessitating Stroh formalism in the analysis. The misfit strain due to the lattice mismatch between the film and the substrate serves as the driving force for crack formation. The solution for a dislocation in an anisotropic trimaterial is used as a Green function, so that the cracks are modeled as the continuous distributions of dislocations to yield the singular integral equations of Cauchy-type. The Gauss–Chebyshev quadrature formula is adopted to solve the singular integral equations numerically. Energy arguments provide the critical condition for crack formation, at which the cracks are energetically favorable configurations, in terms of the ratio of the penetration depth into the substrate to the film thickness, the ratio of the spacing of the periodic cracks to the film thickness, and the generalized Dundurs parameters between the film and substrate materials.     

Analysis of vertical cracking phenomena in tensile-strained epitaxial film on a substrate: Part II. Application to InxGa1−xAs/InP system

Cracking phenomena in tensile-strained In_xGa_1?xAs epitaxial film on an InP substrate are analyzed via the formulation given in Part I [Lee, S., Choi, S.T., Earmme, Y.Y., 2006. Analysis of vertical cracking phenomena in tensile-strained epitaxial film on a substrate: Part I. Mathematical formulation. International Journal of Solids and Structures 43, 3401–3413], where the solution for a dislocation in an anisotropic trimaterial is used as a fundamental solution and the crack is modeled by the continuous distribution of dislocations. Misfit strains and stresses are evaluated as a function of indium content x in an In_xGa_1?xAs/InP system. A single crack and periodic cracks, respectively, induced by the misfit stresses are considered. The crack opening profile, the crack mouth displacement, and the energy release rate as a function of the crack length are obtained. The critical conditions for a single crack and periodic cracks, respectively, are thus obtained, and are found to depend on the film thickness, the crack length, and the period of the cracks. The results of these analyses are also compared with published data obtained from experiments.     

Misfit dislocation dipoles in wire composite solids

Developed in this note is a theoretical model describing the mobility of a misfit screw dislocation dipole in a wire composite consisting of a stiff cylindrical substrate covered by a soft co-axial cylindrical film. A critical value of the film thickness, which is a function of the parameter measuring the stiffness of the film with respect to the substrate, is identified. It is observed that: (i) there exist two equilibrium positions of the misfit dislocation dipole (one stable and the other one unstable) when the film is thicker than the critical value; (ii) the two equilibrium positions of the misfit dislocation dipole converge to a single saddle point equilibrium position which is neither stable nor unstable when the thickness of the film is at the critical value; (iii) there exists no equilibrium position of the misfit dislocation dipole when the thickness of the film is below the critical value. These features could be useful to the design of wire composites and to the dislocation-related plasticity analysis.     

Three-dimensional dislocation loops generated from a weak inclusion in a strained material heterostructure

Heterogeneous nucleation and spread of dislocation loops driven by high epitaxial strain characterizes a conceivable failure mode of multi-layer material structures of potential interest for microelectronic applications. A three-dimensional boundary element method with a singularity exclusion scheme is applied herein for dislocation loops nucleated from a weak spherical inclusion bisecting the epitaxial interface between a strained layer and its substrate. The results show that the critical epitaxial strain to nucleate a dislocation loop minimizes at an intermediate range of defect sizes, namely, from about 5 to 500 nm for a GeSi alloy strained layer on a Si substrate. The expansion of the nucleated dislocation loops around the weak inclusion is simulated numerically, and the results depict the formation of threading dislocations in both uncapped and capped epitaxial surface layers. The pair of threading dislocations are driven out on opposite sides of the inclusion, leaving behind arrays of misfit dislocations along the interface. The interaction of multiple dislocation loops generated from one inclusion is also considered.     

Critical thickness for misfit twinning in an epilayer

A Somigliana dislocation dipole model is developed to determine the critical thickness for misfit twin formation in an epilayer with different elastic constants from its substrate. The critical dipole arm length is determined by minimizing the twin formation energy for a given epilayer thickness and lattice mismatch strain, while a zero value of the minimum formation energy determines the critical thickness for misfit twinning. The results obtained by the Somigliana dislocation dipole model are roughly consistent with those by the previous dislocation-based twinning model.     

Residual stresses in thin film systems: Effects of lattice mismatch,thermal mismatch and interface dislocations

This paper explores the mechanisms of the residual stress generation in thin film systems with large lattice mismatch strain, aiming to underpin the key mechanism for the observed variation of residual stress with the film thickness. Thermal mismatch, lattice mismatch and interface misfit dislocations caused by the disparity of the material layers were investigated in detail. The study revealed that the thickness-dependence of the residual stresses found in experiments cannot be elucidated by thermal mismatch, lattice mismatch, or their coupled effect. Instead, the interface misfit dislocations play the key role, leading to the variation of residual stresses in the films of thickness ranging from 100 nm to 500 nm. The agreement between the theoretical analysis and experimental results indicates that the effect of misfit dislocation is far-reaching and that the elastic analysis of dislocation, resolved by the finite element method, is sensible in predicting the residual stress distribution. It was quantitatively confirmed that dislocation density has a significant effect on the overall film stresses, but dislocation distribution has a negligible influence. Since the lattice mismatch strain varies with temperature, it was finally confirmed that the critical dislocation density that leads to the measured residual stress variation with film thickness should be determined from the lattice mismatch strain at the deposition temperature.     

Three-dimensional elastic displacements induced by a dislocation of polygonal shape in anisotropic elastic crystals

Dislocations and the elastic fields they induce in anisotropic elastic crystals are basic for understanding and modeling the mechanical properties of crystalline solids. Unlike previous solutions that provide the strain and/or stress fields induced by dislocation loops, in this paper, we develop, for the first time, an approach to solve the more fundamental problem—the anisotropic elastic dislocation displacement field. By applying the point-force Green’s function for a three-dimensional anisotropic elastic material, the elastic displacement induced by a dislocation of polygonal shape is derived in terms of a simple line integral. It is shown that the singularities in the integrand of this integral are all removable. The proposed expression is applied to calculate the elastic displacements of dislocations of two different fundamental shapes, i.e. triangular and hexagonal. The results show that the displacement jump across the dislocation loop surface exactly equals the assigned Burgers vector, demonstrating that the proposed approach is accurate. The dislocation-induced displacement contours are also presented, which could be used as benchmarks for future numerical studies.     

Determination of interaction forces between parallel dislocations by the evaluation of J integrals of plane elasticity

The Peach–Koehler expressions for the glide and climb components of the force exerted on a straight dislocation in an infinite isotropic medium by another straight dislocation are derived by evaluating the plane and antiplane strain versions of J integrals around the center of the dislocation. After expressing the elastic fields as the sums of elastic fields of each dislocation, the energy momentum tensor is decomposed into three parts. It is shown that only one part, involving mixed products from the two dislocation fields, makes a nonvanishing contribution to J integrals and the corresponding dislocation forces. Three examples are considered, with dislocations on parallel or intersecting slip planes. For two edge dislocations on orthogonal slip planes, there are two equilibrium configurations in which the glide and climb components of the dislocation force simultaneously vanish. The interactions between two different types of screw dislocations and a nearby circular void, as well as between parallel line forces in an infinite or semi-infinite medium, are then evaluated.     

Dislocation core spreading at interfaces between metal films and amorphous substrates

Experiments with transmission electron microscopy have shown that in a strong electron beam the contrast of dislocations may gradually disappear at an incoherent interface between a metal thin film and an amorphous substrate. There are reasons to believe that this phenomenon is caused by radiation-induced dislocation core spreading at the interface. A quantitative model accounting for this effect will be necessary for a better understanding of dislocation structures and plastic deformation in metal thin films. As a first step toward this objective, we develop a number of mathematical solutions for dislocation core spreading at an incoherent interface. For simplicity, we consider screw dislocations, and consider the interface to be characterized by a shear adhesive strength, τ₀, below which no core spreading occurs, and above which spreading takes place in a viscous manner. We determine the final equilibrium core width and the rate of core spreading for single or planar arrays of dislocations in a homogeneous bulk material or at the interface between a thin film and a semi-infinite substrate where the film and substrate may have the same, or different, elastic constants. Some of our solutions are analytic and others are based on an implicit finite difference method with a Gauss-Chebyshev quadrature scheme. The phenomenon of dislocation core spreading is expected to have a dramatic effect on the strength of crystalline films deposited on amorphous substrates.     

Singularity-free dislocation dynamics with strain gradient elasticity

The singular nature of the elastic fields produced by dislocations presents conceptual challenges and computational difficulties in the implementation of discrete dislocation-based models of plasticity. In the context of classical elasticity, attempts to regularize the elastic fields of discrete dislocations encounter intrinsic difficulties. On the other hand, in gradient elasticity, the issue of singularity can be removed at the outset and smooth elastic fields of dislocations are available. In this work we consider theoretical and numerical aspects of the non-singular theory of discrete dislocation loops in gradient elasticity of Helmholtz type, with interest in its applications to three dimensional dislocation dynamics (DD) simulations. The gradient solution is developed and compared to its singular and non-singular counterparts in classical elasticity using the unified framework of eigenstrain theory. The fundamental equations of curved dislocation theory are given as non-singular line integrals suitable for numerical implementation using fast one-dimensional quadrature. These include expressions for the interaction energy between two dislocation loops and the line integral form of the generalized solid angle associated with dislocations having a spread core. The single characteristic length scale of Helmholtz elasticity is determined from independent molecular statics (MS) calculations. The gradient solution is implemented numerically within our variational formulation of DD, with several examples illustrating the viability of the non-singular solution. The displacement field around a dislocation loop is shown to be smooth, and the loop self-energy non-divergent, as expected from atomic configurations of crystalline materials. The loop nucleation energy barrier and its dependence on the applied shear stress are computed and shown to be in good agreement with atomistic calculations. DD simulations of Lomer–Cottrell junctions in Al show that the strength of the junction and its configuration are easily obtained, without ad-hoc regularization of the singular fields. Numerical convergence studies related to the implementation of the non-singular theory in DD are presented.     

Interaction energy of interface dislocation loops in piezoelectric bi-crystals

Interface dislocations may dramatically change the electric properties,such as polarization,of the piezoelectric crystals.In this paper,we study the linear interactions of two interface dislocation loops with arbitrary shape in generally anisotropic piezoelectric bi-crystals.A simple formula for calculating the interaction energy of the interface dislocation loops is derived and given by a double line integral along two closed dislocation curves.Particularly,interactions between two straight segments of the interface dislocations are solved analytically,which can be applied to approximate any curved loop so that an analytical solution can be also achieved.Numerical results show the influence of the bi-crystal interface as well as the material orientation on the interaction of interface dislocation loops.     

Modeling finite deformations in trigonal ceramic crystals with lattice defects

A model is developed for thermomechanical behavior of defective, low-symmetry ceramic crystals such as α$\alpha$-corundum. Kinematics resolved are nonlinear elastic deformation, thermal expansion, dislocation glide, mechanical twinning, and residual lattice strains associated with eigenstress fields of defects such as dislocations and stacking faults. Multiscale concepts are applied to describe effects of twinning on effective thermoelastic properties. Glide and twinning are thermodynamically irreversible, while free energy accumulates with geometrically necessary dislocations associated with strain and rotation gradients, statistically stored dislocations, and twin boundaries. The model is applied to describe single crystals of corundum. Hardening behaviors of glide and twin systems from the total density of dislocations accumulated during basal slip are quantified for pure and doped corundum crystals. Residual lattice expansion is predicted from nonlinear elasticity and dislocation line and stacking fault energies.     

Elastic fields of dislocation loops in three-dimensional anisotropic bimaterials

By applying semi-analytical point-force Green's functions obtained via the Stroh formulism, we derive simple line integrals to calculate the elastic displacement and stress fields for a three-dimensional dislocation loop in an anisotropic bimaterial system. The solutions for the case of anisotropy are more convenient for treating an arbitrary dislocation loop compared with traditional area integration. With this new formulation, we numerically examine the displacement, stress, and energy due to the interaction between a dislocation loop and the bimaterial interface in an Al–Cu system. The interactive image energy due to the elastic moduli mismatch across the interface is then numerically evaluated. The result shows that a dislocation loop is subjected to an attractive force by the interface when it lies in the stiff material, and a repulsive force when it lies in the soft material. Moreover, the dependence of the interactive image energy of a dislocation loop on the position and size of the dislocation loop are also demonstrated and discussed. Significantly, it is found that the interactive image energy for a dislocation loop depends only on the ratio d/a, where a is the loop diameter and d is its distance to the interface. The examples studied provide benchmark solutions for anisotropic bimaterial dislocation problems.     

单畴外延铁电薄膜的相结构与稳定性

本文采用动态金茨堡-朗道（DGL）方程研究了薄膜厚度与错配应变对 取向单畴外延PbTiO3（PTO）铁电薄膜相结构与稳定性的影响。结合平面内松弛应变（等效应变）、表面效应与退极化场等机电耦合边界条件,通过数值求解DGL方程获得外延单畴铁电薄膜错配应变-厚度相图和错配应变-温度相图。数值分析结果显示,由于生成的界面位错松弛了薄膜内错配应变,在理论高应变区相图与传统分析结果有较大差别,文中发现在更广的理论错配拉应变区出现稳定的四方相（c相）结构和单斜相（r相）结构。结果也显示,随着薄膜厚度的减小,表面效应与退极化效应会把顺电相扩展到更低温度区域,从而压缩稳定的铁电相存在的温度区域。     

Line-integral representations for the elastic displacements,stresses and interaction energy of arbitrary dislocation loops in transversely isotropic bimaterials

The elastic displacements, stresses and interaction energy of arbitrarily shaped dislocation loops with general Burgers vectors in transversely isotropic bimaterials (i.e. joined half-spaces) are expressed in terms of simple line integrals for the first time. These expressions are very similar to their isotropic full-space counterparts in the literature and can be easily incorporated into three-dimensional (3D) dislocation dynamics (DD) simulations for hexagonal crystals with interfaces/surfaces. All possible degenerate cases, e.g. isotropic bimaterials and isotropic half-space, are considered in detail. The singularities intrinsic to the classical continuum theory of dislocations are removed by spreading the Burgers vector anisotropically around every point on the dislocation line according to three particular spreading functions. This non-singular treatment guarantees the equivalence among different versions of the energy formulae and their consistency with the stress formula presented in this paper. Several numerical examples are provided as verification of the derived dislocation solutions, which further show significant influence of material anisotropy and bimaterial interface on the elastic fields and interaction energy of dislocation loops.     

A computational method for dislocation-precipitate interaction

A new computational method for the elastic interaction between dislocations and precipitates is developed and applied to the solution of problems involving dislocation cutting and looping around precipitates. Based on the superposition principle, the solution to the dislocation-precipitate interaction problem is obtained as the sum of two solutions: (1) a dislocation problem with image stresses from interfaces between the dislocation and the precipitate, and (2) a correction solution for the elastic problem of a precipitate with an initial strain distribution. The current development is based on a combination of the parametric dislocation dynamics (PDD) and the boundary element method (BEM) with volume integrals.The method allows us to calculate the stress field both inside and outside precipitates of elastic moduli different from the matrix, and that may have initial coherency strain fields. The numerical results of the present method show good convergence and high accuracy when compared to a known analytical solution, and they are also in good agreement with molecular dynamics (MD) simulations. Sheared copper precipitates (2.5 nm in diameter) are shown to lose some of their resistance to dislocation motion after they are cut by leading dislocations in a pileup. Successive cutting of precipitates by the passage of a dislocation pileup reduces the resistance to about half its original value, when the number of dislocations in the pileup exceeds about 10. The transition from the shearable precipitate regime to the Orowan looping regime occurs for precipitate-to-matrix elastic modulus ratios above approximately 3-4, with some dependence on the precipitate size. The effects of precipitate size, spacing, and elastic modulus mismatch with the host matrix on the critical shear stress (CSS) to dislocation motion are presented.     

Thermo-elastic crack branching in general anisotropic media

Thermal fields may exist in addition to mechanical loading, for example, due to short term exposure to fire. In this paper, the branching of cracks in the presence of combined thermal and mechanical loads is investigated for general anisotropic media by employing the theory of Stroh’s dislocation formalism, extended to thermo-elasticity in matrix notation. A general solution to the thermo-elastic crack problem for an anisotropic material under arbitrary loading is obtained in a compact form. Green’s functions are also presented for a thermal dislocation (heat vortex) and a conventional dislocation (or, referred as mechanical dislocation), which are formulated considering the cuts located at an arbitrary angle with respect to the x₁ axis of the coordinate system (x₁, x₂, x₃). Using the derived compact expressions, the interaction between the crack and the dislocation is studied and a closed form solution for this interaction is obtained. The branching portion of the thermo-elastic crack is modelled as a continuous distribution of dislocations. This problem is then converted into a set of singular integral equations. Numerical results are presented to illustrate the possible effects of thermal loading on the propagation of the branched crack.     

Guided assembly of nanostructures via elastic interactions

A solid solution can spontaneously separate into phases that self-assemble into patterns. This process can be guided via external fields to form ordered micro- and nanostructures. In this paper, we demonstrate that notions of interaction energies provide powerful insights into the coupling of these fields with the properties of the alloy. A phase-field model is developed that incorporates chemical, interfacial, and elastic energies, including heterogeneous elastic properties, and couples naturally to externally imposed mechanical fields. Aggregation in bulk and in thin films under patterned external load is investigated. The kinetics and morphology of phase separation are shown to depend significantly on elastic properties of the system, which include elastic heterogeneity and the misfit or transformation strain. Eshelby-type asymptotic estimates for interaction energies are shown to be very useful in understanding and predicting the trends observed from the simulations.     

Charged dislocations in piezoelectric bimaterials

In some piezoelectric semiconductors and ceramic materials, dislocations can be electrically active and could be even highly charged. However, the impact of dislocation charges on the strain and electric fields in piezoelectric and layered structures has not been presently understood. Thus, in this paper, we develop, for the first time, a charged three-dimensional dislocation loop model in an anisotropic piezoelectric bimaterial space to study the physical and mechanical characteristics which are essential to the design of novel layered structures. We first develop the analytical model based on which a line-integral solution can be derived for the coupled elastic and electric fields induced by an arbitrarily shaped and charged three-dimensional dislocation loop. As numerical examples, we apply our solutions to the typical piezoelectric AlGaN/GaN bimaterial to analyze the fields induced by charged square and elliptic dislocation loops. Our numerical results show that, except for the induced elastic (mechanical) displacement, charges along the dislocation loop could substantially perturb other induced fields. In other words, charges on the dislocation loop could significantly affect the traditional dislocation-induced stress/strain, electric displacement, and polarization fields in piezoelectric bimaterials.