Finite element approximation of field dislocation mechanics

A tool for studying links between continuum plasticity and dislocation theory within a field framework is presented. A finite element implementation of the geometrically linear version of a recently proposed theory of field dislocation mechanics (J. Mech. Phys. Solids 49 (2001) 761; Proc. Roy. Soc. 459 (2003) 1343; J. Mech. Phys. Solids 52 (2004) 301) represents the main idea behind the tool. The constitutive ingredients of the theory under consideration are simply elasticity and a specification of dislocation velocity and nucleation. The set of equations to be approximated are non-standard in the context of solid mechanics applications. It comprises the standard second-order equilibrium equations, a first-order div-curl system for the elastic incompatibility, and a first-order, wave-propagative system for the evolution of dislocation density. The latter two sets of equations require special treatment as the standard Galerkin method is not adequate, and are solved utilizing a least-squares finite element strategy. The implementation is validated against analytical results of the classical elastic theory of dislocations and analytical results of the theory itself. Elastic stress fields of dislocation distributions in generally anisotropic media of finite extent, deviation from elastic response, yield-drop, and back-stress are shown to be natural consequences of the model. The development of inhomogeneity, from homogeneous initial conditions and boundary conditions corresponding to homogeneous deformation in conventional plasticity, is also demonstrated. To our knowledge, this work represents the first computational implementation of a theory of dislocation mechanics where no analytical results, singular solutions in particular, are required to formulate the implementation. In particular, a part of the work is the first finite element implementation of Kröner's linear elastic theory of continuously distributed dislocations in its full generality.     

A numerical spectral approach for solving elasto-static field dislocation and g-disclination mechanics

A spectral approach is developed to solve the elasto-static equations of field dislocation and g-disclination mechanics in periodic media. Given the spatial distribution of Nye’s dislocation density and/or g-disclination density tensors in heterogeneous or homogenous linear elastic media, the incompatible and compatible elastic distortions are respectively obtained from the solutions of Poisson and Navier-type equations in the Fourier space. Intrinsic discrete Fourier transforms solved by the Fast Fourier Transform (FFT) method, which are consistent with the pixel grid for the calculation of first and second order spatial derivatives, are preferred and compared to the classical discrete approximation of continuous Fourier transforms when deriving elastic fields of defects. Numerical examples are provided for homogeneous linear elastic isotropic solids. For various defects, a regularized defect density in the core is considered and smooth elastic fields without Gibbs oscillations are obtained, when using intrinsic discrete Fourier transforms. The results include the elastic fields of single screw and edge dislocations, standard wedge disclinations and associated dipoles, as well as “twinning g-disclinations”. In order to validate the present spectral approach, comparisons are made with analytical solutions using the Riemann–Graves integral operator and with numerical simulations using the finite element approximation.     

Discrete Crystal Elasticity and Discrete Dislocations in Crystals

This article is concerned with the development of a discrete theory of crystal elasticity and dislocations in crystals. The theory is founded upon suitable adaptations to crystal lattices of elements of algebraic topology and differential calculus such as chain complexes and homology groups, differential forms and operators, and a theory of integration of forms. In particular, we define the lattice complex of a number of commonly encountered lattices, including body-centered cubic and face-centered cubic lattices. We show that material frame indifference naturally leads to discrete notions of stress and strain in lattices. Lattice defects such as dislocations are introduced by means of locally lattice-invariant (but globally incompatible) eigendeformations. The geometrical framework affords discrete analogs of fundamental objects and relations of the theory of linear elastic dislocations, such as the dislocation density tensor, the equation of conservation of Burgers vector, Kröner's relation and Mura's formula for the stored energy. We additionally supply conditions for the existence of equilibrium displacement fields; we show that linear elasticity is recovered as the Γ-limit of harmonic lattice statics as the lattice parameter becomes vanishingly small; we compute the Γ-limit of dilute dislocation distributions of dislocations; and we show that the theory of continuously distributed linear elastic dislocations is recovered as the Γ-limit of the stored energy as the lattice parameter and Burgers vectors become vanishingly small.     

An atomistic and non-classical continuum field theoretic perspective of elastic interactions between defects (force dipoles) of various symmetries and application to graphene

Force multipoles are employed to represent various types of defects and physical phenomena in solids: point defects (interstitials, vacancies), surface steps and islands, proteins on biological membranes, inclusions, extended defects, and biological cell interactions among others. In the present work, we (i) as a prototype simple test case, conduct quantum mechanical calculations for mechanics of defects in graphene sheet and in parallel, (ii) formulate an enriched continuum elasticity theory of force dipoles of various anisotropies incorporating up to second gradients of strain fields (thus accounting for nonlocal dispersive effects) instead of the usual dispersion-less classical elasticity formulation that depends on just the strain (c.f. Peyla, P., Misbah, C., 2003. Elastic interaction between defects in thin and 2-D films. Eur. Phys. J. B. 33, 233-247). The fundamental Green's function is derived for the governing equations of second gradient elasticity and the elastic self and interaction energies between force dipoles are formulated for both the two-dimensional thin film and the three-dimensional case. While our continuum results asymptotically yield the same interaction energy law as Peyla and Misbah for large defect separations (∼1/rⁿ for defects with n-fold symmetry), the near-field interactions are qualitatively far more complex and free of singularities. Certain qualitative behavior of defect mechanics predicted by atomistic calculations are well captured by our enriched continuum models in contrast to classical elasticity calculations. For example, consistent with our atomistic calculations of defects in isotropic graphene, even two dilation centers show a finite interaction (as opposed to classical elasticity that predicts zero interaction). We explicitly find the physically consistent result that the self-energy of a defect is equivalent to half the interaction energy between two identical defects when they “merge” into each other. The atomistic, classical elastic and the enriched continuum predictions are thoroughly compared for two types of defects in graphene: Stone-Wales and divacancy.     

Theory of defect dynamics in graphene: defect groupings and their stability

We use our theory of periodized discrete elasticity to characterize defects in graphene as the cores of dislocations or groups of dislocations. Earlier numerical implementations of the theory predicted some of the simpler defect groupings observed in subsequent Transmission Electron Microscope experiments. Here, we derive the more complicated defect groupings of three or four defect pairs from our theory, show that they correspond to the cores of two pairs of dislocation dipoles and ascertain their stability.     

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.     

Metric Description of Singular Defects in Isotropic Materials

Classical elasticity is concerned with bodies that can be modeled as smooth manifolds endowed with a reference metric that represents local equilibrium distances between neighboring material elements. The elastic energy associated with the configuration of a body in classical elasticity is the sum of local contributions that arise from a discrepancy between the actual metric and the reference metric. In contrast, the modeling of defects in solids has traditionally involved extra structure on the material manifold, notably torsion to quantify the density of dislocations and non-metricity to represent the density of point defects. We show that all the classical defects can be described within the framework of classical elasticity using tensor fields that only assume a metric structure. Specifically, bodies with singular defects can be viewed as affine manifolds; both disclinations and dislocations are captured by the monodromy that maps curves that surround the loci of the defects into affine transformations. Finally, we showthat two dimensional defectswith trivial monodromy are purely local in the sense that if we remove from the manifold a compact set that contains the locus of the defect, the punctured manifold can be isometrically embedded in a Euclidean space.     

Uniqueness for plane crack problems in dipolar gradient elasticity and in couple-stress elasticity

The present work deals with the uniqueness theorem for plane crack problems in solids characterized by dipolar gradient elasticity. The theory of gradient elasticity derives from considerations of microstructure in elastic continua [Mindlin, R.D., 1964. Micro-structure in linear elasticity. Arch. Ration. Mech. Anal. 16, 51–78] and is appropriate to model materials with periodic structure. According to this theory, the strain-energy density assumes the form of a positive-definite function of the strain (as in classical elasticity) and the second gradient of the displacement (additional term). Specific cases of the general theory employed here are the well-known theory of couple-stress elasticity and the recently popularized theory of strain-gradient elasticity. These cases are also treated in the present study. We consider an anisotropic material response of the cracked plane body, within the linear version of gradient elasticity, and conditions of plane-strain or anti-plane strain. It is emphasized that, for crack problems in general, a uniqueness theorem more extended than the standard Kirchhoff theorem is needed because of the singular behavior of the solutions at the crack tips. Such a theorem will necessarily impose certain restrictions on the behavior of the fields in the vicinity of crack tips. In standard elasticity, a theorem was indeed established by Knowles and Pucik [Knowles, J.K., Pucik, T.A., 1973. Uniqueness for plane crack problems in linear elastostatics. J. Elast. 3, 155–160], who showed that the necessary conditions for solution uniqueness are a bounded displacement field and a bounded body-force field. In our study, we show that the additional (to the two previous conditions) requirement of a bounded displacement-gradient field in the vicinity of the crack tips guarantees uniqueness within the general form of the theory of dipolar gradient elasticity. In the specific cases of couple-stress elasticity and pure strain-gradient elasticity, the additional requirement is less stringent. This only involves a bounded rotation field for the first case and a bounded strain field for the second case.     

Riemann–Cartan Geometry of Nonlinear Dislocation Mechanics

We present a geometric theory of nonlinear solids with distributed dislocations. In this theory the material manifold—where the body is stress free—is a Weitzenb?ck manifold, that is, a manifold with a flat affine connection with torsion but vanishing non-metricity. Torsion of the material manifold is identified with the dislocation density tensor of nonlinear dislocation mechanics. Using Cartan’s moving frames we construct the material manifold for several examples of bodies with distributed dislocations. We also present non-trivial examples of zero-stress dislocation distributions. More importantly, in this geometric framework we are able to calculate the residual stress fields, assuming that the nonlinear elastic body is incompressible. We derive the governing equations of nonlinear dislocation mechanics covariantly using balance of energy and its covariance.     

Wedge and twist disclinations in second strain gradient elasticity

The aim of this paper is to study disclinations in the framework of a second strain gradient elasticity theory. This second strain gradient elasticity has been proposed based on the first and second gradients of the strain tensor by Lazar et al. [Lazar, M., Maugin, G.A., Aifantis, E.C., 2006. Dislocations in second strain gradient elasticity. Int. J. Solids Struct. 43, 1787–1817]. Such a theory is an extension of the first strain gradient elasticity [Lazar, M., Maugin, G.A., 2005. Nonsingular stress and strain fields of dislocations and disclinations in first strain gradient elasticity. Int. J. Eng. Sci. 43, 1157–1184] with triple stress. By means of the stress function method, the exact analytical solutions for stress and strain fields of straight disclinations in an infinitely extended linear isotropic medium have been found. An important result is that the force stress, double stress and triple stress produced by wedge and twist disclinations are nonsingular. Meanwhile, the corresponding elastic strain and its gradients are also nonsingular. Analytical results indicate that the second strain gradient theory has the capacity of eliminating all unphysical singularities of physical fields.     

Problems of the Flamant–Boussinesq and Kelvin Type in Dipolar Gradient Elasticity

This work studies the response of bodies governed by dipolar gradient elasticity to concentrated loads. Two-dimensional configurations in the form of either a half-space (Flamant–Boussinesq type problem) or a full-space (Kelvin type problem) are treated and the concentrated loads are taken as line forces. Our main concern is to determine possible deviations from the predictions of plane-strain/plane-stress classical linear elastostatics when a more refined theory is employed to attack the problems. Of special importance is the behavior of the new solutions near to the point of application of the loads where pathological singularities and discontinuities exist in the classical solutions. The use of the theory of gradient elasticity is intended here to model material microstructure and incorporate size effects into stress analysis in a manner that the classical theory cannot afford. A simple but yet rigorous version of the generalized elasticity theories of Toupin (Arch. Ration. Mech. Anal. 11:385–414, 1962) and Mindlin (Arch. Ration. Mech. Anal. 16:51–78, 1964) is employed that involves an isotropic linear response and only one material constant (the so-called gradient coefficient) additional to the standard Lamé constants (Georgiadis et al., J. Elast. 74:17–45, 2004). This theory, which can be viewed as a first-step extension of the classical elasticity theory, assumes a strain-energy density function, which besides its dependence upon the standard strain terms, depends also on strain gradients. The solution method is based on integral transforms and is exact. The present results show departure from the ones of the classical elasticity solutions (Flamant–Boussinesq and Kelvin plane-strain solutions). Indeed, continuous and bounded displacements are predicted at the points of application of the loads. Such a behavior of the displacement fields is, of course, more natural than the singular behavior present in the classical solutions.      

Comparison between the Material Symmetry Approaches of Gurtin and Noll

The material symmetry condition of Noll is compared with that of Gurtin for elastic solids. (In this paper elastic solids refer to simply elastic solid materials.) We demonstrate that the difference between the two approaches is due to the fact that Gurtin's involves an additional rotation of the configuration. We show that the two ideas of material symmetry are equivalent for elastic solids in the context of finite elasticity theory. However, the procedures for applying these two approaches to classical linear elasticity theory are different. Also, we observe that both methods can be directly applied to the invariant infinitesimal theory of Casey and Naghdi without starting with the case of finite deformations. This revised version was published online in July 2006 with corrections to the Cover Date.     

Recasting theory of elasticity with micro-finite elements

In the classical theory of elasticity,a body is initially modeled as a homogeneous and dense assemblage of constituent "material particles".The kernel concept of elastic deformation is the displacement of the particle that associates the current configuration with the reference one.In this paper,we exploit an alternative constituent "micro-finite element",and use the stretch of the element as the essential quality to recast the theory of elasticity.It should be realized that such a treatment means that the elastic body can be modeled as a finite covering of elements and consequently characterized by a manifold.The recasting of the elasticity theory becomes more feasible for dealing with defects and topological evolution.     

Continuum theory of dislocations and disclinations in nonlinearly elastic micropolar media

A nonlinear theory of continuously distributed dislocation and disclination type defects in elastic media with intrinsic rotational degrees of freedom and couple stresses is proposed. The mediumstrains are assumed to be finite. The solving equations of the continuum theory of defects are obtained by passing to the limit from a discrete set of isolated dislocations and disclinations to their continuous distribution. The notions of dislocation and disclination densities in a micropolar body under large deformations are introduced. Incompatibility equations are obtained and a boundaryvalue problem of equilibriumis posed for an elastic micropolar body with a given density of distributed defects. A nonlinear problem of determining the intrinsic stresses in a hollow circular cylinder due to a given distribution of disclinations is solved.     

Energetics of misfit dislocation dipoles in anisotropic epitaxial films with nanoscale compositional modulation

The elastic strain and stress fields associated with nanoscale compositional modulation in an anisotropic epitaxial film on an anisotropic substrate are obtained by using Stroh formalism and the Eshelby-type inclusion method. The composition of the epitaxial film is considered to periodically fluctuate in a surface soft mode, with the amplitude of the composition modulation maximal near the growing surface and decreasing exponentially into the film. It has been experimentally observed that the composition modulation affects the formation of a new type of crystal defects, i.e., misfit dislocation dipoles, in III–V compound semiconductor materials. The formation energy of a misfit dislocation dipole under the elastic fields due to the composition modulation is calculated in this study. It is composed of the core and self energies of two dislocations, the interaction energy between two dislocations, and the interaction energies between the composition modulation and two dislocations. Numerical calculations are performed for a dislocation dipole in a lattice-matched Ga_0.5In_0.5P film on a GaAs substrate.     

Representations of elastic fields of circular dislocation and disclination loops in terms of spherical harmonics and their application to various problems of the theory of defects

Elastic fields of circular dislocation and disclination loops are represented in explicit form in terms of spherical harmonics, i.e. via series with Legendre and associated Legendre polynomials. Representations are obtained by expanding Lipschitz-Hankel integrals with two Bessel functions into Legendre series. Found representations are then applied to the solutions of elasticity boundary-value problems of the theory of defects and to the calculation of elastic fields of segmented spherical inclusions. In the framework of virtual circular dislocation–disclination loops technique, a general scheme to solving axisymmetric elasticity problems with boundary conditions specified on a sphere is given. New solutions for elastic fields of a twist disclination loop in a spherical particle and near a spherical pore are demonstrated. The easy and straightforward way for calculations of elastic fields of segmented spherical inclusion with uniaxial eigenstrain is shown.     

Singular potentials and double-force solutions for anisotropic laminates with coupled bending and stretching

Summary Exact solutions are obtained in the framework of the classical theory of laminates subjected to the action of normal moments, double forces, double moments or momentless double dipoles. Seven cases of such loads are considered and completed by considering the case of given transversal discontinuity of normal deflection. It is shown that, in contrast to the case of infinite straight dislocations in a pure in-plane problem, the energy of this eighth solution depends on the discontinuity orientation. Some numerical examples are presented. Besides the formal value, the obtained double-force and double-moment solutions, as well as dimensionless double dipoles, can be used to construct kernels of additional boundary integral equations (BIE). Due to the coupling phenomena in the BIE system for the region with a corner point, additional variable such as corner forces appear and require the mentioned equation. Received 22 June 1999; accepted for publication 6 March 2000     

An approach based on distributed dislocations and disclinations for crack problems in couple-stress elasticity

The technique of distributed dislocations proved to be in the past an effective approach in studying crack problems within classical elasticity. The present work is intended to extend this technique in studying crack problems within couple-stress elasticity, i.e. within a theory accounting for effects of microstructure. This extension is not an obvious one since rotations and couple-stresses are involved in the theory employed to analyze the crack problems. Here, the technique is introduced to study the case of a mode I crack. Due to the nature of the boundary conditions that arise in couple-stress elasticity, the crack is modeled by a continuous distribution of climb dislocations and constrained wedge disclinations (the concept of ‘constrained wedge disclination’ is first introduced in the present work). These distributions create both standard stresses and couple stresses in the body. In particular, it is shown that the mode-I case is governed by a system of coupled singular integral equations with both Cauchy-type and logarithmic kernels. The numerical solution of this system shows that a cracked solid governed by couple-stress elasticity behaves in a more rigid way (having increased stiffness) as compared to a solid governed by classical elasticity. Also, the stress level at the crack-tip region is appreciably higher than the one predicted by classical elasticity.