Size effects under homogeneous deformation of single crystals: A discrete dislocation analysis

Mechanism-based discrete dislocation plasticity is used to investigate the effect of size on micron scale crystal plasticity under conditions of macroscopically homogeneous deformation. Long-range interactions among dislocations are naturally incorporated through elasticity. Constitutive rules are used which account for key short-range dislocation interactions. These include junction formation and dynamic source and obstacle creation. Two-dimensional calculations are carried out which can handle high dislocation densities and large strains up to 0.1. The focus is laid on the effect of dimensional constraints on plastic flow and hardening processes. Specimen dimensions ranging from hundreds of nanometers to tens of microns are considered. Our findings show a strong size-dependence of flow strength and work-hardening rate at the micron scale. Taylor-like hardening is shown to be insufficient as a rationale for the flow stress scaling with specimen dimensions. The predicted size effect is associated with the emergence, at sufficient resolution, of a signed dislocation density. Heuristic correlations between macroscopic flow stress and macroscopic measures of dislocation density are sought. Most accurate among those is a correlation based on two state variables: the total dislocation density and an effective, scale-dependent measure of signed density.     

A new failure mechanism in thin film by collaborative fracture and delamination: Interacting duos of cracks

When a thin film moderately adherent to a substrate is subjected to residual stress, the cooperation between fracture and delamination leads to unusual fracture patterns, such as spirals, alleys of crescents and various types of strips, all characterized by a robust characteristic length scale. We focus on the propagation of a duo of cracks: two fractures in the film connected by a delamination front and progressively detaching a strip. We show experimentally that the system selects an equilibrium width on the order of 25 times the thickness of the coating and independent of both fracture and adhesion energies. We investigate numerically the selection of the width and the condition for propagation by considering Griffith's criterion and the principle of local symmetry. In addition, we propose a simplified model based on the criterion of maximum of energy release rate, which provides insights of the physical mechanisms leading to these regular patterns, and predicts the effect of material properties on the selected width of the detaching strip.     

Finite versus small strain discrete dislocation analysis of cantilever bending of single crystals

Plastic size effects in single crystals are investi-gated by using finite strain and small strain discrete dislo-cation plasticity to analyse the response of cantilever beam specimens. Crystals with both one and two active slip sys-tems are analysed, as well as specimens with different beam aspect ratios. Over the range of specimen sizes analysed here, the bending stress versus applied tip displacement response has a strong hardening plastic component. This hardening rate increases with decreasing specimen size. The hardening rates are slightly lower when the finite strain discrete disloca-tion plasticity (DDP) formulation is employed as curving of the slip planes is accounted for in the finite strain formulation. This relaxes the back-stresses in the dislocation pile-ups and thereby reduces the hardening rate. Our calculations show that in line with the pure bending case, the bending stress in cantilever bending displays a plastic size dependence. How-ever, unlike pure bending, the bending flow strength of the larger aspect ratio cantilever beams is appreciably smaller. This is attributed to the fact that for the same applied bend-ing stress, longer beams have lower shear forces acting upon them and this results in a lower density of statistically stored dislocations.     

Buckling-driven delamination in layered spherical shells

An analysis of buckling-driven delamination of a layer in a spherical, layered shell has been carried out. The effects of the substrate having a double curvature compared to previous studies of delamination on cylindrical substrates turn out to be non-trivial in the sense that additional to the effect of the shape of the substrate, a new non-dimensional geometrical parameter enters the conditions for steady-state delamination. It is shown that this additional geometrical parameter in most cases of practical relevance has insignificant influence on the fracture mechanical parameters involved for the problem. The consequence is that solutions need to be mapped as a function of one rather than two dimensionless parameters. Furthermore, the shape of the substrate has profound influence especially on initiation of delamination growth.     

Finite element analysis of Volterra dislocations in anisotropic crystals: A thermal analogue

The present work gives a systematic and rigorous implementation of Volterra dislocations in ordinary two-dimensional finite elements using the thermal analogue and the integral representation of dislocations through the stresses. The full fields are given for edge dislocations in anisotropic crystals, and the Peach–Koehler forces are found for some important examples.     

Quantitative characterization of the interfacial adhesion of Ni thin film on steel substrate: A compression-induced buckling delamination test

A compression-induced buckling delamination test is employed to quantitatively characterize the interfacial adhesion of Ni thin film on steel substrate. It is shown that buckles initiate from edge flaws and surface morphologies exhibit symmetric, half-penny shapes. Taking the elastoplasticity of film and substrate into account, a three-dimensional finite element model for an edge flaw with the finite size is established to simulate the evolution of energy release rates and phase angles in the process of interfacial buckling-driven delamination. The results show that delamination propagates along both the straight side and curved front. The mode II delamination plays a dominant role in the process with a straight side whilst the curved front experiences almost the pure mode I. Based on the results of finite element analysis, a numerical model is developed to evaluate the interfacial energy release rate, which is in the range of 250–315 J/m² with the corresponding phase angle from −41° to −66°. These results are in agreement with the available values determined by other testing methods, which confirms the effectiveness of the numerical model.     

Mechanical response of multicrystalline thin films in mesoscale field dislocation mechanics

A continuum model of plasticity, Phenomenological Mesoscopic Field Dislocation Mechanics (PMFDM), is used to study the effect of surface passivation, grain orientation, grain boundary constraints, and film thickness on the mechanical response of multicrystalline thin films. The numerical experiments presented in this paper show that a surface passivation layer on thin films introduces thickness dependence of the mechanical response. However, the effect of passivation decreases in films with impenetrable grain boundaries. The orientation of individual grains of the multicrystal also has a significant effect on the mechanical response. Our results are in qualitative agreement with experimental observations. A primary contribution of this work is the implementation of a jump condition that enables the modeling of important limits of grain boundary constraints to plastic flow, independent of ad-hoc constitutive assumptions and interface conditions.     

A dislocation density based material model to simulate the anisotropic creep behavior of single-phase and two-phase single crystals

The primary and secondary creep behavior of single crystals is observed by a material model using evolution equations for dislocation densities on individual slip systems. An interaction matrix defines the mutual influence of dislocation densities on different glide systems. Face-centered cubic (fcc), body-centered cubic (bcc) and hexagonal closed packed (hcp) lattice structures have been investigated. The material model is implemented in a finite element method to analyze the orientation dependent creep behavior of two-phase single crystals. Three finite element models are introduced to simulate creep of a γ′ strengthened nickel base superalloy in 〈1 0 0〉, 〈1 1 0〉 and 〈1 1 1〉 directions. This approach allows to examine the influence of crystal slip and cuboidal microstructure on the deformation process.     

Plastic size effect analysis of lamellar composites using a discrete dislocation plasticity approach

Plastic size effect analysis of lamellar composites consisting of elastic and elastic-plastic layers is performed using a discrete dislocation plasticity approach, which is based on applying periodic homogenization to the superposition method for discrete dislocation plasticity. In this approach, the decomposition of displacements into macro and perturbed components circumvents the calculation of superposing displacement fields induced by dislocations in an infinitely homogeneous medium, resulting in two periodic boundary value problems specialized for the analysis of representative volume elements. The present approach is verified by analyzing a model lamellar composite that includes edge dislocations fixed at interfaces. The plastic size effects due to dislocation pile-ups at interfaces are also analyzed. The analysis shows that, strain hardening in elastic-plastic layers arises depending on two factors, namely the thickness and stiffness of elastic layers; and the gap between slip planes in adjacent elastic-plastic layers. In the case where the thickness of elastic layers is several dozen nm, strain hardening in elastic-plastic layers is restrained as the gap of the slip planes decreases. This particular effect is attributed to the long range stress due to pile-ups in adjacent elastic-plastic layers.     

A dislocation density based crystal plasticity finite element model: Application to a two-phase polycrystalline HCP/BCC composites

We present a multiscale model for anisotropic, elasto-plastic, rate- and temperature-sensitive deformation of polycrystalline aggregates to large plastic strains. The model accounts for a dislocation-based hardening law for multiple slip modes and links a single-crystal to a polycrystalline response using a crystal plasticity finite element based homogenization. It is capable of predicting local stress and strain fields based on evolving microstructure including the explicit evolution of dislocation density and crystallographic grain reorientation. We apply the model to simulate monotonic mechanical response of a hexagonal close-packed metal, zirconium (Zr), and a body-centered cubic metal, niobium (Nb), and study the texture evolution and deformation mechanisms in a two-phase Zr/Nb layered composite under severe plastic deformation. The model predicts well the texture in both co-deforming phases to very large plastic strains. In addition, it offers insights into the active slip systems underlying texture evolution, indicating that the observed textures develop by a combination of prismatic, pyramidal, and anomalous basal slip in Zr and primarily {110}〈111〉 slip and secondly {112}〈111〉 slip in Nb.     

A comparison of nonlocal continuum and discrete dislocation plasticity predictions

Discrete dislocation simulations of two boundary value problems are used as numerical experiments to explore the extent to which the nonlocal crystal plasticity theory of Gurtin (J. Mech. Phys. Solids 50 (2002) 5) can reproduce their predictions. In one problem simple shear of a constrained strip is analyzed, while the other problem concerns a two-dimensional model composite with elastic reinforcements in a crystalline matrix subject to macroscopic shear. In the constrained layer problem, boundary layers develop that give rise to size effects. In the composite problem, the discrete dislocation solutions exhibit composite hardening that depends on the reinforcement morphology, a size dependence of the overall stress-strain response for some morphologies, and a strong Bauschinger effect on unloading. In neither problem are the qualitative features of the discrete dislocation results represented by conventional continuum crystal plasticity. The nonlocal plasticity calculations here reproduce the behavior seen in the discrete dislocation simulations in remarkable detail.     

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 variational model for fracture mechanics: Numerical experiments

In the variational model for brittle fracture proposed in Francfort and Marigo [1998. Revisiting brittle fracture as an energy minimization problem. J. Mech. Phys. Solids 46, 1319-1342], the minimum problem is formulated as a free discontinuity problem for the energy functional of a linear elastic body. A family of approximating regularized problems is then defined, each of which can be solved numerically by a finite element procedure. Here we re-formulate the minimum problem within the context of finite elasticity. The main change is the introduction of the dependence of the strain energy density on the determinant of the deformation gradient. This change requires new, more general existence and Γ-convergence results. The results of some two-dimensional numerical simulations are presented, and compared with corresponding simulations made in Bourdin et al. [2000. Numerical experiments in revisited brittle fracture. J. Mech. Phys. Solids 48, 797-826] for the linear elastic model.     

Size effects and idealized dislocation microstructure at small scales: Predictions of a Phenomenological model of Mesoscopic Field Dislocation Mechanics: Part II

In Part I of this set of two papers, a model of mesoscopic plasticity is developed for studying initial-boundary value problems of small scale plasticity. Here we make qualitative, finite element method-based computational predictions of the theory. We demonstrate size effects and the development of strong inhomogeneity in simple shearing of plastically constrained grains. Non-locality in elastic straining leading to a strong Bauschinger effect is analyzed. Low shear strain boundary layers in constrained simple shearing of infinite layers of polycrystalline materials are not predicted by the model, and we justify the result based on an examination of the no-dislocation-flow boundary condition. The time-dependent, spatially homogeneous, simple shearing solution of PMFDM is studied numerically. The computational results and an analysis of continuous dependence with respect to initial data of solutions for a model linear problem point to the need for a nonlinear study of a stability transition of the homogeneous solution with decreasing grain size and increasing applied deformation. The continuous-dependence analysis also points to a possible mechanism for the development of spatial inhomogeneity in the initial stages of deformation in lower-order gradient plasticity theory. Results from thermal cycling of small scale beams/films with different degrees of constraint to plastic flow are presented showing size effects and reciprocal-film-thickness scaling of dislocation density boundary layer width. Qualitative similarities with results from discrete dislocation analyses are noted where possible.We discuss the convergence of approximate solutions with mesh refinement and its implications for the prediction of dislocation microstructure development, motivated by the notion of measure-valued solutions to conservation laws.     

Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics

A computational method (CADD) is presented whereby a continuum region containing dislocation defects is coupled to a fully atomistic region. The model is related to previous hybrid models in which continuum finite elements are coupled to a fully atomistic region, with two key advantages: the ability to accomodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. The resulting CADD model allows for the study of 2d problems involving large numbers of defects where the system size is too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture are used to validate and demonstrate the capabilities of the model.     

On the transformation toughening of a crack along an interface between a shape memory alloy and an isotropic medium

In this study, a bilinear cohesive zone model is employed to describe the transformation toughening behavior of a slowly propagating crack along an interface between a shape memory alloy and a linear elastic or elasto-plastic isotropic material. Small scale transformation zones and plane strain conditions are assumed. The crack growth is numerically simulated within a finite element scheme and its transformation toughening is obtained by means of resistance curves. It is found that the choice of the cohesive strength t₀ and the stress intensity factor phase angle φ greatly influence the toughening behavior of the bimaterial. The presented methodology is generalized for the case of an interface crack between a fiber reinforced shape memory alloy composite and a linear elastic, isotropic material. The effect of the cohesive strength t₀, as well as the fiber volume fraction are examined.     

The fracture toughness of planar lattices: Imperfection sensitivity

The imperfection sensitivity of in-plane modulus and fracture toughness is explored for five morphologies of 2D lattice: the isotropic triangular, hexagonal and Kagome lattices, and the orthotropic 0/90^° and ±45^° square lattices. The elastic lattices fail when the maximum local tensile stress at any point attains the tensile strength of the solid. The assumed imperfection comprises a random dispersion of the joint position from that of the perfect lattice. Finite element simulations reveal that the knockdown in stiffness and toughness are sensitive to the type of lattice: the Kagome and square lattices are the most imperfection sensitive. Analytical models are developed for the dependence of modes I and II fracture toughness of the 0/90^° and ±45^° lattices upon relative density. These models explain why the mode II fracture toughness of the 0/90^° lattice has an unusual functional dependence upon relative density.