Role of grain boundary energetics on the maximum strength of nanocrystalline Nickel

Numerical simulations are used to investigate the competing grain boundary and dislocation mediated deformation mechanisms in nanocrystalline Ni with grain sizes in the range 4-32 nm. We present a 3D phase field model that tracks the evolution of individual dislocations and grain boundaries. Our model shows that the transition from Hall-Petch to inverse Hall-Petch as the grain size is reduced cannot be characterized only by the grain size, but it is also affected by the grain boundary energetics. We find that the grain size corresponding to the maximum yield stress (the transition from Hall-Petch strengthening with decreasing grain size to inverse Hall-Petch) decreases with increasing grain boundary energy. Interestingly, we find that for grain boundaries with high cohesive energy the Hall-Petch maximum is not observed for grains in the range 4-32 nm.     

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.     

Grain-boundary sliding and separation in polycrystalline metals: application to nanocrystalline fcc metals

In order to model the effects of grain boundaries in polycrystalline materials we have coupled a crystal-plasticity model for the grain interiors with a new elastic-plastic grain-boundary interface model which accounts for both reversible elastic, as well irreversible inelastic sliding-separation deformations at the grain boundaries prior to failure. We have used this new computational capability to study the deformation and fracture response of nanocrystalline nickel. The results from the simulations reflect the macroscopic experimentally observed tensile stress-strain curves, and the dominant microstructural fracture mechanisms in this material. The macroscopically observed nonlinearity in the stress-strain response is mainly due to the inelastic response of the grain boundaries. Plastic deformation in the interior of the grains prior to the formation of grain-boundary cracks was rarely observed. The stress concentrations at the tips of the distributed grain-boundary cracks, and at grain-boundary triple junctions, cause a limited amount of plastic deformation in the high-strength grain interiors. The competition of grain-boundary deformation with that in the grain interiors determines the observed macroscopic stress-strain response, and the overall ductility. In nanocrystalline nickel, the high-yield strength of the grain interiors and relatively weaker grain-boundary interfaces account for the low ductility of this material in tension.     

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.     

Recoverable creep deformation and transient local stress concentration due to heterogeneous grain-boundary diffusion and sliding in polycrystalline solids

Numerical simulations are used to investigate the influence of heterogeneity in grain-boundary diffusivity and sliding resistance on the creep response of a polycrystal. We model a polycrystal as a two-dimensional assembly of elastic grains, separated by sharp grain boundaries. The crystal deforms plastically by stress driven mass transport along the grain boundaries, together with grain-boundary sliding. Heterogeneity is idealized by assigning each grain boundary one of two possible values of diffusivity and sliding viscosity. We compute steady state and transient creep rates as functions of the diffusivity mismatch and relative fractions of grain boundaries with fast and slow diffusion. In addition, our results show that under transient conditions, flux divergences develop at the intersection between grain boundaries with fast and slow diffusivity, which generate high local stress concentrations. The stress concentrations develop at a rate determined by the fast diffusion coefficient, and subsequently relax at a rate determined by the slow diffusion coefficient. The influence of the mismatch in diffusion coefficient, loading conditions, and material properties on the magnitude of this stress concentration is investigated in detail using a simple model problem with a planar grain boundary. The strain energy associated with these stress concentrations also makes a small fraction of the plastic strain due to diffusion and sliding recoverable on unloading. We discuss the implications of these results for conventional polycrystalline solids at high temperatures and for nanostructured materials where grain-boundary diffusion becomes one of the primary inelastic deformation mechanisms even at room temperature.     

Investigating the limits of polycrystal plasticity modeling

A material model which describes the rate-dependent crystallographic slip of FCC metals has been implemented into a quasistatic, large deformation, nonlinear finite element code developed at Sandia National Laboratories. The resultant microstructure based elastic–plastic deformation model has successfully performed simulations of realistic looking 3-D polycrystalline microstructures generated using a Potts-model approach. These simulations have been as large as 50,000 elements composed of 200 randomly oriented grains. This type of model tracks grain orientation and predicts the evolution of sub-grains on an element by element basis during deformation of a polycrystal. Simulations using this model generate a large body of informative results, but they have shortcomings. This paper attempts to examine detailed results provided by large scale highly resolved polycrystal plasticity modeling through a series of analyses. The analyses are designed to isolate issues such as rate of texture evolution, the effect of mesh refinement and comparison with experimental data. Specific model limitations can be identified with lack of a characteristic length scale and oversimplified grain boundaries within the modeling framework.     

Role of discrete intra-granular slip bands on the strain-hardening of polycrystals

This work investigates a new micromechanical modeling of polycrystal plasticity, accounting slip bands for physical plastic heterogeneities considered as periodically distributed within grains. These intra-granular plastic heterogeneities are modeled by parallel flat ellipsoidal sub-domains, each of them may have a distinct uniform plastic slip. To capture the morphology of slip bands occurring in plastically deforming polycrystals, these interacting sub-domains are considered as oblate spheroids periodically distributed and constrained by spherical grain boundaries. In this paper, we focus the study on the influences of internal length scale parameters related to grain size, spatial period and thickness of slip bands on the overall material’s behavior. In a first part, the Gibbs free energy accounting for elastic interactions between plastic heterogeneities is calculated thanks to the Green function’s method in the case of an isolated spherical grain with plastic strain occurring only in slip bands embedded in an infinite elastic matrix. In a second part, the influence of discrete periodic distributions of intra-granular slip bands on the polycrystal’s behavior is investigated considering an aggregate with random crystallographic orientations. When the spatial period of slip bands is on the same order as the grain radius, the polycrystal’s mechanical behavior is found strongly dependent on the ratio between the spatial period of slip bands and the grain size, as well as the ratio between the slip band thickness and the grain size, which cannot be captured by classic length scale independent Eshelby-based micromechanics.     

On the elastic–viscoplastic behavior of nanocrystalline materials

A new constitutive law is introduced to quantify the macroscopic effect of grain boundary dislocation emission on the behavior of pure face center cubic nanocrystalline materials. It is postulated that an emitted dislocation ends its trajectory in the grain boundary opposite to the source causing mass transfer. Dislocation emission by grain boundary ledges, considered here as the primary grain-boundary sources, is modeled as a thermally activated mechanism and the penetration of an emitted dislocation is assimilated as a soft collision. The macroscopic behavior of the material is retrieved via the use of a secant self-consistent scheme. The material is seen as a two-phase composite where the inclusion phase represents grain cores, their behavior is driven by dislocation glide, and where the matrix phase, governed by the newly introduced dislocation emission and penetration mechanism, represents both grain boundaries and triple junctions. The long range stress field arising from the presence of grain boundaries is taken into account in the critical glide resistance stress at 0 K in the inclusion phase. The model is applied to polycrystal copper and results in pure tension and creep are compared to experiments. Good agreements between the experimental measurements and the model predictions are observed.     

An experimental study on grain deformation and interactions in an Al-0.5%Mg multicrystal

Heterogeneous plastic deformation behavior of a coarse-grained Al-0.5%Mg multicrystal was investigated experimentally at the individual grain level. A flat uniaxial tensile specimen consisting of a single layer of millimeter-sized grains was deformed quasi-statically up to an axial strain of 15% at room temperature. The initial local crystallographic orientations of the grains and their evolutions after 5, 12, and 15% plastic strains were measured by electron backscattered diffraction pattern analysis in a scanning electron microscope. The local in-plane plastic strains and rigid body rotations of the grains were measured by correlation of digital optical video images of the specimen surface acquired during the tensile test. It is found that both intergranular and intragranular plastic deformation fields in the aluminum multicrystal specimen under uniaxial tension are highly heterogeneous. Single or double sets of slip-plane traces were predominantly observed on the electro-polished surfaces of the millimeter-sized grains after deformation. The active slip systems associated with these observed slip-plane traces were identified based on the grain orientation after deformation, the Schmid factor, and grain interactions in terms of the slip-plane trace morphology at grain boundaries. It is found that the aluminum multicrystal obeys neither the Sachs nor the Taylor polycrystal deformation models but deforms heterogeneously to favor easy slip transmission and accommodation among the grains.     

Analysis of grain size effects on transformation-induced plasticity based on a discrete dislocation-transformation model

There is much interest recently in the possibility of combining two strengthening effects, namely the reduction of grain size (Hall-Petch effect) and the transformation-induced plasticity effect (strengthening due to a martensitic transformation). The present work is concerned with the analysis of the combination of these two effects using a discrete dislocation-transformation model. The transformation-induced plasticity mechanism is studied for aggregates of grains of ferrite and austenite of different sizes. The discrete model allows to simulate the behavior at sub-grain length scales, capturing the complex interaction between pile-ups at grain boundaries and the evolution of the microstructure due to transformation. The simulations indicate that, as the average grain size decreases, the relative strengthening due to the formation of martensite is significantly reduced and that the overall strengthening is mostly due to a Hall-Petch effect. This finding suggests that strengthening by the transformation-induced plasticity mechanism is ineffective in the presence of fine-grained microstructures.     

Coupled effects of grain size distributions and crystallographic textures on the plastic behaviour of IF steels

Micro-macro scale transition theories were developed to model the inelastic behaviour of polycrystals starting from the local behaviour of the grains. The anisotropy of the plastic behaviour of polycrystalline metals was essentially explained by taking into account the crystallographic textures. Issues like plastic heterogeneities due to grain size dispersion, involving the Hall-Petch mechanism at the grain scale, were often not taken into account, and, only the role of a mean grain size was investigated in the literature. Here, both sources of plastic heterogeneities are studied using: (i) experimental data from EBSD measurements and tensile tests, and, (ii) a self-consistent model devoted to elastic-viscoplastic heterogeneous materials. The results of the model are applied to two different industrial IF steels with similar global orientation distributions functions but different mean grain sizes and grain size distributions. The coupled role of grain size distributions and crystallographic textures on the overall tensile behaviour, local stresses and strains, stored energy and overall plastic anisotropy (Lankford coefficients) is deeply analyzed by considering different other possible correlations between crystallographic orientations and grain sizes from the measured data.     

Mechanics of very fine-grained nanocrystalline materials with contributions from grain interior, GB zone, and grain-boundary sliding

In this paper, we formulated an atomically-equivalent continuum model to study the viscoplastic behavior of nanocrystalline materials with special reference to the low end of grain size that is typically examined by molecular dynamic (MD) simulations. Based on the morphology disclosed in MD simulations, a two-phase composite model is construed, in which three distinct inelastic deformation mechanisms disclosed from MD simulations are incorporated to build a general micromechanics-based homogenization scheme. These three mechanisms include the dislocation-related plastic flow inside the grain interior, the uncorrelated atomic motions inside the grain-boundary region (the GB zone), and the grain-boundary sliding at the interface between the grain and GB zone. The viscoplastic behavior of the grain interior is modeled by a grain-size dependent unified constitutive equation whereas the GB zone is modeled by a size-independent unified law. The GB sliding at the interface is represented by the Newtonian flow. The development of the rate-dependent, work-hardening homogenization scheme is based on a unified approach starting from elasticity to viscoelasticity through the correspondence principle, and then from viscoelasticity to viscoplasticity through replacement of the Maxwell viscosity of the constituent phases by their respective secant viscosity. The developed theory is then applied to examine the grain size- and strain rate-dependent behavior of nanocrystalline Cu over a wide range of grain size. Within the grain-size range from 5.21 to 3.28 nm, and the strain rate range from 2.5 × 10⁸ to 1.0 × 10⁹/s, the calculated results show significant grain-size softening as well as strain-rate hardening that are in quantitative accord with MD simulations [Schiotz, J., Vegge, T., Di Tolla, F.D., Jacobsen, K.W., 1999. Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys. Rev. B 60, 11971–11983]. We have also applied the theory to investigate the flow stress, strain-rate sensitivity, and activation volume over the wider grain size range from 40 nm to as low as 2 nm under these high strain rate loading, and found that the flow stress initially displays a positive slope and then a negative one in the Hall–Petch plot, that the strain-rate sensitivity first increases and then decreases, and that the activation volume first decreases and then increases. This suggests that the maximum strain rate sensitivity and the lowest activation volume do not occur at the smallest grain size but, like the maximum yield strength (or hardness), they occur at a finite grain size. These calculated results also confirm the theoretical prediction of Rodriguez and Armstrong [Rodriguez, P., Armstrong, R.W., 2006. Strength and strain rate sensitivity for hcp and fcc nanopolycrystal metals. Bull. Mater. Sci. 29, 717–720] on the basis of grain boundary weakening and the report of Trelewicz and Schuh [Trelewicz, J.R., Schuh, C.A., 2007. The Hall–Petch breakdown in nanocrystalline metals: a crossover to glass-like deformation. Acta Mater. 55, 5948–5958] on the basis of hardness tests. In general the higher yield strength, higher strain rate sensitivity, and lower activation volume on the positive side of the Hall–Petch plot are associated with the improved yield strength of the grain interior, but the opposite trends displayed on the negative side of the plot are associated with the characteristics of the GB zone which is close to the amorphous state.     

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.     

A Review of Fatigue Behavior in Nanocrystalline Metals

Nanocrystalline metals have been shown to exhibit unique mechanical behavior, including break-down in Hall-Petch behavior, suppression of dislocation-mediated plasticity, induction of grain boundary sliding, and induction of mechanical grain coarsening. Early research on the fatigue behavior of nanocrystalline metals shows evidence of improved fatigue resistance compared to traditional microcrystalline metals. In this review, experimental and modeling observations are used to evaluate aspects of cyclic plasticity, microstructural stability, crack initiation processes, and crack propagation processes. In cyclic plasticity studies to date, nanocrystalline metals have exhibited strongly rate-dependent cyclic hardening, suggesting the importance of diffusive deformation mechanisms such as grain-boundary sliding. The cyclic deformation processes have also been shown to cause substantial mechanically-induced grain coarsening reminiscent of coarsening observed during large-strain monotonic deformation of nanocrystalline metals. The crack-initiation process in nanocrystalline metals has been associated with both subsurface internal defects and surface extrusions, although it is unclear how these extrusions form when the grain size is below the scale necessary for persistent slip band formation. Finally, as expected, nanocrystalline metals have very little resistance to crack propagation due to limited plasticity and the lack of crack path tortuosity among other factors. Nevertheless, like bulk metallic glasses, nanocrystalline metals exhibit both ductile fatigue striations and metal-like Paris-law behavior. The review provides both a comprehensive critical survey of existing literature and a summary of key areas for further investigation.     

Constitutive modeling for nanocrystalline metals based on cooperative grain boundary mechanisms

In nanocrystalline metals, the plastic deformation is accommodated primarily at the grain boundaries. Yang and Wang (J. Mech. Phys. Solids, 2003) suggested a deformation model based on clusters consisting of nine grains and incorporating both the Ashby-Verrall mechanism and a 30° rotation of closely linked pairs of grains. In the present article, the insertion and rotation processes are considered together as a cooperative deformation mechanisms, and the degree to which each process contributes is determined by the application of the principle of maximum plastic work. Plane strain and three-dimensional constitutive relations based on this concept are derived for which a general stress state drives the orientation evolution of various grain clusters under the Reuss assumption. Detailed calculation shows that the strain rate depends linearly on the stress, with the values of the coefficients in this linear relationship dictated by the microscopic energy dissipation. The deformation contributed to the overall response by the grain boundary mechanism is discussed in the spirit of the Hashin-Shtrikman bounds.     

Investigating the deformation of nanocrystalline copper with microscale kinematic metrics and molecular dynamics

Atomistic simulations are employed to investigate the deformation of nanocrystalline copper and the associated strain accommodation mechanisms at 10 K as a function of grain size. Volume-averaged kinematic metrics based on continuum mechanics theory are formulated to analyze the results of molecular dynamics simulations. The metrics rely on both reference and current configurations, along with nearest neighbor lists to estimate nanoscale behavior of atomic deformation fields in nanocrystalline copper. Various deformation mechanisms are activated in the structures, and shown to depend on average grain size of the nanocrystalline structure. Furthermore, grain boundaries, along with dislocation glide, become an important source of strain accommodation as grain size is reduced. It is demonstrated that the metrics capture the contributions of various mechanisms, and provide a sense of the history of atomic regions undergoing both elastic and plastic deformation. The significance of this research is that unique kinematic signatures of the mechanisms are uncovered using certain metrics, and we are able to resolve the contributions of the deformation mechanisms to the overall strain of the structure using Green strain.     

Finite element simulation of a polycrystalline ferroelectric based on a multidomain single crystal switching model

In this paper, we compute the constitutive behavior of a ferroelectric ceramic by a plane strain finite element model, where each element represents a single grain in the polycrystal. The properties of a grain are described by the microscopic model for switching in multidomain single crystals of ferroelectric materials presented by Huber et al. [J. Mech. Phys. Solids 47 (1999) 1663]. The poling behavior of the polycrystal is obtained by employing the finite element formulation for electromechanical boundary value problems developed by Landis [Int. J. Numer. Meth. Eng. 55 (2002) 613]. In particular, we address the influence of the single grain properties and the interaction between grains, respectively.     

Second-order theory for the effective behavior and field fluctuations in viscoplastic polycrystals

A recently developed “second-order” homogenization procedure (Ponte Castañeda (J. Mech. Phys. Solids 50 (2002a, b) 737, 759)) is extended to viscoplastic polycrystals and applied to compute the effective response of a certain special class of isotropic polycrystals. The method itself reduces to a simple expression requiring the computation of the averages of the stress field and the covariances of its fluctuations over the various grain orientations in an optimally selected “linear comparison polycrystal”. Therefore, the method not only allows the determination of the effective behavior of the polycrystal, but as a byproduct also yields information on the heterogeneity of the stress and strain-rate fields within the polycrystal. An application is given for a model 2-dimensional, isotropic polycrystal with power-law behavior for the constituent grains. The resulting predictions for the effective behavior are found to satisfy sharp bounds available from the literature and to be consistent with the results of recent numerical simulations. The associated averages and fluctuations of the stresses and strain rates are found to depend strongly on the strain-rate sensitivity (i.e., nonlinearity) and grain anisotropy. In particular, the stress and strain-rate fluctuations were found to grow and become strongly anisotropic with increasing values of the nonlinearity and grain anisotropy parameters.     

Predicting the Hall–Petch effect in fcc metals using non-local crystal plasticity

Many conventional continuum approaches to solid mechanics do not address the size sensitivity of deformation to microstructural features like grain boundaries, and are therefore unable to capture much of the experimentally observed behavior of polycrystal deformation. We propose a non-local crystal plasticity model, in which the geometrically necessary dislocation (GND) density is calculated using a non-local integral approach. The model is based on augmented F^eF^p kinematics, which account for the initial microstructure (primarily grain boundaries) present in the polycrystal. With the augmented kinematics, the initial GND and the evolving GND state are determined in a consistent manner. The expanded kinematics and the non-local crystal plasticity model are used to simulate the tensile behavior in copper polycrystals with different grain sizes ranging from 14 μm to 244 μm. The simulation results show a grain size dependence on the polycrystal’s yield strength, which are in good agreement with the experimental data.     

铜合金微塑性成形力学性能及其本构关系

对不同晶粒大小、不同特征尺寸的H62黄铜箔进行微拉伸实验,分析试样晶粒大小和特征尺寸对材料变形行为的影响。随着晶粒尺寸的减小,试样拉伸屈服应力逐渐增大,晶粒尺寸对屈服应力的影响满足Hall-Petch细晶强化关系;屈服强度随厚度的减小先减弱而后增强,随宽度的减小而增强;晶体塑性理论、表面层模型可以解释延伸率、抗拉强度随比表面积的增大而减小的现象。在实验数据的基础上通过修正双线性模型建立微塑性成形本构模型。