The role of partial mediated slip during quasi-static deformation of 3D nanocrystalline metals

We present dislocation simulations involving the collective behavior of partials and extended full dislocations in nanocrystalline materials. While atomistic simulations have shown the importance of including partial dislocations in high strain rate simulations, the behavior of partial dislocations in complex geometries with lower strain rates has not been explored. To account for the dissociation of dislocations into partials we include the full representation of the gamma surface for two materials: Ni and Al. During loading, dislocation loops are emitted from grain boundaries and expand into the grain interiors to carry the strain. In agreement with high strain rate simulations we find that Al has a higher density of extended full dislocations with smaller stacking fault widths than Ni. We also observe that configurations with smaller average grain size have a higher density of partial dislocations, but contrary to simplified analytical models we do not find a critical grain size below which there is only partial dislocation-mediated deformation. Our results show that the density of partial dislocations is stable in agreement with in situ X-ray experiments that show no increase of the stacking fault density in deformed nanocrystalline Ni (Budrovic et al., 2004). Furthermore, the ratio between partial and extended full dislocation contribution to strain varies with the amount of deformation. The contribution of extended full dislocations to strain grows beyond the contribution of partial dislocations as the deformation proceeds, suggesting that there is no well-defined transition from full dislocation- to partial dislocation-mediated plasticity based uniquely on the grain size.     

Yield stress strengthening in ultrafine-grained metals: A two-dimensional simulation of dislocation dynamics

The effect of grain size on the tensile plastic deformation of ultrafine-grained copper polycrystals is investigated using a two-dimensional simulation of dislocation dynamics. Emphasis is put on the elementary mechanisms governing the yield stress in multislip conditions. Whatever the grain size, the yield stress is found to follow a Hall-Petch law. However, the elementary mechanism controlling slip transmission through the grain boundaries at yield is observed to change with the grain size. For the larger grain sizes, the stress concentrations due to dislocations piled-up at grain boundaries are responsible for the activation of plastic activity in the poorly stressed grains. For the smaller grain sizes, the pile-ups contain less dislocations and are less numerous, but the strain incompatibilities between grains become significant. They induce high internal stresses and favor multislip conditions in all grains. Based on these results, simple interpretations are proposed for the strengthening of the yield stress in ultrafine grained metals.     

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.     

Effects of microscopic boundary conditions on plastic deformations of small-sized single crystals

The finite deformation version of the higher-order gradient crystal plasticity model proposed by the authors is applied to solve plane strain boundary value problems, in order to obtain an understanding of the effect of the higher-order boundary conditions. Numerical solutions are carried out for uniaxial plane strain compression of a single crystal block and for uniform pure bending of a single crystal foil. The compressed block has loading surfaces that are penetrable or impenetrable to dislocations. This allows for a study of the two types of higher-order boundaries available, and a significant effect of higher-order boundary conditions on the overall deformation mode of the block is observed. The bent foil has free surfaces through which dislocations can go out of the material, and we observe a strong size-dependent mechanical response resulting from the surface condition assumed.     

Analysis of microbending tests for polycrystalline materials using the modified strain gradient theory

A modified strain gradient theory is proposed based on the nonhomogeneity of polycrystalline metallic materials and free surface effects. Consideration of the geometrically necessary dislocations on the grain boundary and the free surface effect suggests a relationship between the characteristic length, specimen size and grain size. This relationship can explain the size effects and flow stress in micro/nanoscale structures. We will propose a new model for bending tests using the modified strain gradient plasticity theory. Using the proposed model, bending behavior of polycrystalline materials in micron-scale structures is investigated, and compared with experimental results from other researchers.     

Grain size effects in multiphase steels assisted by transformation-induced plasticity

The influence of the austenitic grain size on the overall stress–strain behavior in a multiphase carbon steel is analyzed through three-dimensional finite element simulations. A recently developed multiscale martensitic transformation model is combined with a plasticity model to simulate the transformation-induced plasticity effects of a grain of retained austenite embedded in a ferrite-based matrix. Grain size effects are included via a surface energy term in the Helmholtz energy. Tensile simulations for representative orientations of the grain of retained austenite show that the initial stability of the austenite increases as the grain size decreases. Consequently, the effective strength is initially higher for smaller grains. The influence of the grain size on the evolution of the transformation process strongly depends on the grain orientation. For “hard” orientations, the transformation rate is higher for larger grains. In addition, the phase transformation is partially suppressed as the grain size decreases. In contrast, for “soft” orientations, the transformation rate is lower for larger grains. The phase transformation is more homogeneous for smaller grains and, consequently, the effective transformation strain is larger. Nevertheless, in multiphase carbon steels with a relatively low percentage of retained austenite, the influence of the austenitic grain size on the overall constitutive response is smaller than the influence of the austenitic grain orientation.     

Dislocation nucleation in Σ3 asymmetric tilt grain boundaries

Atomistic simulations were used to investigate dislocation nucleation from Σ3 asymmetric (inclined) tilt grain boundaries under uniaxial tension applied perpendicular to the boundary. Molecular dynamics was employed based on embedded atom method potentials for Cu and Al at 10 K and 300 K. Results include the grain boundary structure and energy, along with mechanical properties and mechanisms associated with dislocation nucleation from these Σ3 boundaries. The stress and work required for dislocation nucleation were calculated along with elastic stiffness of the bicrystal configurations, exploring the change in response as a function of inclination angle. Analyses of dislocation nucleation mechanisms for asymmetric Σ3 boundaries in Cu show that dislocation nucleation is preceded by dislocation dissociation from the boundary. Then, dislocations preferentially nucleate in only one crystal on the maximum Schmid factor slip plane(s) for that crystal. However, this crystal is not simply predicted based on either the Schmid or non-Schmid factors. The synthesis of these results provides a better understanding of the dislocation nucleation process in these faceted, dissociated grain boundaries.     

Grain boundary interface mechanics in strain gradient crystal plasticity

Interactions between dislocations and grain boundaries play an important role in the plastic deformation of polycrystalline metals. Capturing accurately the behaviour of these internal interfaces is particularly important for applications where the relative grain boundary fraction is significant, such as ultra fine-grained metals, thin films and micro-devices. Incorporating these micro-scale interactions (which are sensitive to a number of dislocation, interface and crystallographic parameters) within a macro-scale crystal plasticity model poses a challenge. The innovative features in the present paper include (i) the formulation of a thermodynamically consistent grain boundary interface model within a microstructurally motivated strain gradient crystal plasticity framework, (ii) the presence of intra-grain slip system coupling through a microstructurally derived internal stress, (iii) the incorporation of inter-grain slip system coupling via an interface energy accounting for both the magnitude and direction of contributions to the residual defect from all slip systems in the two neighbouring grains, and (iv) the numerical implementation of the grain boundary model to directly investigate the influence of the interface constitutive parameters on plastic deformation. The model problem of a bicrystal deforming in plane strain is analysed. The influence of dissipative and energetic interface hardening, grain misorientation, asymmetry in the grain orientations and the grain size are systematically investigated. In each case, the crystal response is compared with reference calculations with grain boundaries that are either ‘microhard’ (impenetrable to dislocations) or ‘microfree’ (an infinite dislocation sink).     

Higher-order stress and grain size effects due to self-energy of geometrically necessary dislocations

The higher-order stress work-conjugate to slip gradient in single crystals at small strains is derived based on the self-energy of geometrically necessary dislocations (GNDs). It is shown that this higher-order stress changes stepwise as a function of in-plane slip gradient and therefore significantly influences the onset of initial yielding in polycrystals. The higher-order stress based on the self-energy of GNDs is then incorporated into the strain gradient plasticity theory of Gurtin [2002. A gradient theory of single-crystal viscoplasticity that accounts for geometrically necessary dislocations. J. Mech. Phys. Solids 50, 5-32] and applied to single-slip-oriented 2D and 3D model crystal grains of size D. It is thus found that the self-energy of GNDs gives a D^-1-dependent term for the averaged resolved shear stress in such a model grain under yielding. Using published experimental data for several polycrystalline metals, it is demonstrated that the D^-1-dependent term successfully explains the grain size dependence of initial yield stress and the dislocation cell size dependence of flow stress in the submicron to several-micron range of grain and cell sizes.     

Studying the effect of grain boundaries in dislocation density based crystal-plasticity finite element simulations

A dislocation density based constitutive model for the face centered cubic crystal structure has been implemented into a crystal-plasticity finite element framework and extended to consider the mechanical interaction between mobile dislocations and grain boundaries by the authors [Ma, A., Roters, F., Raabe, D., 2006a. A dislocation density based constitutive model for crystal-plasticity FEM including geometrically necessary dislocations. Acta Materialia 54, 2169–2179; Ma, A., Roters, F., Raabe, D., 2006b. On the consideration of interactions between dislocations and grain boundaries in crystal-plasticity finite element modeling – theory, experiments, and simulations. Acta Materialia 54, 2181–2194]. The approach to model the grain boundary resistance against slip is based on the introduction of an additional activation energy into the rate equation for mobile dislocations in the vicinity of internal interfaces. This energy barrier is derived from the assumption of thermally activated dislocation penetration events through grain boundaries. The model takes full account of the geometry of the grain boundaries and of the Schmid factors of the critically stressed incoming and outgoing slip systems. In this study we focus on the influence of the one remaining model parameter which can be used to scale the obstacle strength of the grain boundary.     

Towards a homogenized plasticity theory which predicts structural and microstructural size effects

We study an idealized bending problem where two types of size effects are present – one induced by the non-uniform (macro) deformation, the other due to the (internal) resistance at grain boundaries. Classical models are not able to capture either of the two types of size dependent behavior. A remedy is to adopt a gradient crystal plasticity formulation which allows one to study the direct influence of different microstructural properties on the material response. However, it is computationally expensive to do so for a typical engineering problem since the discretization has to be done at a sub-granular level. In this paper, a homogenization theory is proposed such that the small deformation gradient crystal plasticity framework by Cermelli and Gurtin [Cermelli, P., Gurtin, M.E., 2002. Geometrically necessary dislocations in viscoplastic single crystals and bicrystals undergoing small deformations. Int. J. Solids Struct. 39, 6281–6309] translates from the micro to macro level consistently. Microstructural properties thus propagate naturally to the macro scale and the homogenized solutions compare well with the fine scale analyses for the two limit cases – microhard and microfree conditions. Three length scale parameters, i.e. the intrinsic length scale, grain size and the foil thickness, manifest themselves in the homogenized solution, thus capturing both types of size effects. We further discuss on the interplay and competition between the two size effects.     

Size effects on void growth in single crystals with distributed voids

The effect of void size on void growth in single crystals with uniformly distributed cylindrical voids is studied numerically using a finite deformation strain gradient crystal plasticity theory with an intrinsic length parameter. A plane strain cell model is analyzed for a single crystal with three in-plane slip systems. It is observed that small voids allow much larger overall stress levels than larger voids for all the stress triaxialities considered. The amount of void growth is found to be suppressed for smaller voids at low stress triaxialities. Significant differences are observed in the distribution of slips and on the shape of the deformed voids for different void sizes. Furthermore, the orientation of the crystalline lattice is found to have a pronounced effect on the results, especially for the smaller void sizes.     

Activation volume and deviation from Cottrell–Stokes law at small grain size

Dependence of activation volume with flow stress is examined for metals with grain size lower than 0.3 μm and larger than few tens of nanometers, where plastic deformation is most likely to be governed by a combination of grain boundary sliding and dislocations activity. The experimentally observed deviation from the classic linear behavior given by Cottrell–Stokes law [Basinski, Z.S., 1974. Forest hardening in face centered cubic metals. Scripta Metallurgica 8, 1301–1308] is analyzed, thanks to a modified Orowan equation taking into account of the grain boundaries sliding coupled to dislocations activity. These results are compared to experimental measurements of the activation volume, between room temperature and 120 °C, for a copper nanostructure with a grain size of 100 nm. A constant activation volume is observed at low stress (or high temperature) followed by an increase of activation volume with stress (inverse Cottrell–Stokes behavior). This analysis follows our initial experiments on this fine grained metal prepared by powder metallurgy, which exhibits ductility at near constant stress and strain rate [Champion, Y., Langlois, C., Guérin-Mailly, S., Langlois, P., Bonnentien, J.-L., Hÿtch, M.J., 2003. Near-perfect elastoplasticity in pure nanocrystalline copper. Science 300, 310–311].     

Crystal plasticity model with enhanced hardening by geometrically necessary dislocation accumulation

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

A multiscale approach for modeling scale-dependent yield stress in polycrystalline metals

Modeling of scale-dependent characteristics of mechanical properties of metal polycrystals is studied using both discrete dislocation dynamics and continuum crystal plasticity. The initial movements of dislocation arc emitted from a Frank-Read type dislocation source and bounded by surrounding grain boundaries are examined by dislocation dynamics analyses system and we find the minimum resolved shear stress for the FR source to emit at least one closed loop. When the grain size is large enough compared to the size of FR source, the minimum resolved shear stress levels off to a certain value, but when the grain size is close to the size of the FR source, the minimum resolved shear stress shows a sharp increase. These results are modeled into the expression of the critical resolved shear stress of slip systems and continuum mechanics based crystal plasticity analyses of six-grained polycrystal models are made. Results of the crystal plasticity analyses show a distinct increase of macro- and microscopic yield stress for specimens with smaller mean grain diameter. Scale-dependent characteristics of the yield stress and its relation to some control parameters are discussed.     

Strain hardening in 2D discrete dislocation dynamics simulations: A new ‘2.5D’ algorithm

The two-dimensional discrete dislocation dynamics (2D DD) method, consisting of parallel straight edge dislocations gliding on independent slip systems in a plane strain model of a crystal, is often used to study complicated boundary value problems in crystal plasticity. However, the absence of truly three dimensional mechanisms such as junction formation means that forest hardening cannot be modeled, unless additional so-called ‘2.5D’ constitutive rules are prescribed for short-range dislocation interactions. Here, results from three dimensional dislocation dynamics (3D DD) simulations in an FCC material are used to define new constitutive rules for short-range interactions and junction formation between dislocations on intersecting slip systems in 2D. The mutual strengthening effect of junctions on preexisting obstacles, such as precipitates or grain boundaries, is also accounted for in the model. The new ‘2.5D’ DD model, with no arbitrary adjustable parameters beyond those obtained from lower scale simulation methods, is shown to predict athermal hardening rates, differences in flow behavior for single and multiple slip, and latent hardening ratios. All these phenomena are well-established in the plasticity of crystals and quantitative results predicted by the model are in good agreement with experimental observations.     

Plane-strain discrete dislocation plasticity incorporating anisotropic elasticity

The increasing application of plane-strain testing at the (sub-) micron length scale of materials that comprise elastically anisotropic cubic crystals has motivated the development of an anisotropic two-dimensional discrete dislocation plasticity (2D DDP) method. The method relies on the observation that plane-strain plastic deformation of cubic crystals is possible in specific orientations when described in terms of edge dislocations on three effective slip systems. The displacement and stress fields of such dislocations in an unbounded anisotropic crystal are recapitulated, and we propose modified constitutive rules for the discrete dislocation dynamics of anisotropic single crystals. Subsequently, to handle polycrystalline problems, we follow an idea of O’Day and Curtin (J. Appl. Mech. 71 (2004) 805–815) and treat each grain as a plastic domain, and adopt superposition to determine the overall response. This method allows for a computationally efficient analysis of micro-scale size effects. As an application, we study freestanding thin copper films under plane-strain tension. First, the computational framework is validated for the special case of isotropic thin films modeled by means of a standard 2D DDP method. Next, predictions of size dependent plastic behavior in anisotropic columnar-grained thin films with varying thickness/grain size are presented and compared with the isotropic results.     

Plastic deformation of freestanding thin films: Experiments and modeling

Experimental measurements and computational results for the evolution of plastic deformation in freestanding thin films are compared. In the experiments, the stress-strain response of two sets of Cu films is determined in the plane-strain bulge test. One set of samples consists of electroplated Cu films, while the other set is sputter-deposited. Unpassivated films, films passivated on one side and films passivated on both sides are considered. The calculations are carried out within a two-dimensional plane strain framework with the dislocations modeled as line singularities in an isotropic elastic solid. The film is modeled by a unit cell consisting of eight grains, each of which has three slip systems. The film is initially free of dislocations which then nucleate from a specified distribution of Frank-Read sources. The grain boundaries and any film-passivation layer interfaces are taken to be impenetrable to dislocations. Both the experiments and the computations show: (i) a flow strength for the passivated films that is greater than for the unpassivated films and (ii) hysteresis and a Bauschinger effect that increases with increasing pre-strain for passivated films, while for unpassivated films hysteresis and a Bauschinger effect are small or absent. Furthermore, the experimental measurements and computational results for the 0.2% offset yield strength stress, and the evolution of hysteresis and of the Bauschinger effect are in good quantitative agreement.     

Effects of lattice misorientations on strain heterogeneities in FCC polycrystals

It is well documented that the highly heterogeneous deformation behaviour and lattice rotation typically observed within grains in a polycrystal are attributed to microstructural features such as grain structure, topology, size, etc. In this work, the effects of low- and high-angle grain boundaries on the mechanical behaviour of FCC polycrystals are investigated using a micro-mechanical model based on crystal plasticity theory. The constitutive framework relies on dislocation mechanics concepts to describe the plastic deformation behaviour of FCC metallic crystals and is validated by comparing the measured and predicted local and macroscopic deformation behaviour in a thin Al-0.5% Mg polycrystal tensile specimen containing a relatively small number of surface grains. Comparisons at the microscopic (e.g. local slip distribution) and macroscopic (e.g. average stress-strain response) levels elucidate the role of low-angle grain boundaries, which are found to have a profound effect on both the local and average deformation behaviour of FCC polycrystals with a small number of grains. However, this effect diminishes when the number of grains increases and becomes negligible in bulk polycrystals. In light of the widely accepted view that high-angle grain boundaries strongly influence the mechanical behaviour of very fine-grained metals, this work has shown that low-angle grain boundaries can also play an equally important role in the deformation behaviour of polycrystals with a relatively small number of grains.