Mechanics modeling for deformation of nano-grained metals

The electro-deposition technique is capable of producing nano-grained bulk copper specimens that exhibit superplastic extensibility at room temperature. Metals of such small grain sizes deform by grains squeezing past each other, with little distortion occurring in the grain cores. Accommodation mechanisms such as grain boundary diffusion and grain rotation control the kinetics of the process. A model of a 9-grain cluster is proposed that incorporates both the Ashby-Verrall mechanism and the 30° rotation of closely linked grain pairs. A constitutive relation is derived that relates the creep strain rate linearly to the difference between the applied stress and a threshold stress. The creep rate and the threshold stress predicted by the model are in quantitative agreement with the experimental data.     

The plastic deformation of non-homogeneous polycrystals

To describe the work hardening process of polycrystals processed using various thermomechanical cycles with isochronal annealing from 500 to 900 °C, a dislocation based strain hardening model constructed in the basis of the so-called Kocks–Mecking model is proposed. The time and temperature dependence of flow stress is accounted via grain boundary migration, and the migration is related to annihilation of extrinsic grain boundary dislocations (EGBD’s) by climb via lattice diffusion of vacancies at the triple points. Recovery of yield stress is associated with changes in the total dislocation density term ρ^T. A sequence of deformation and annealing steps generally result in reduction of flow stress via the annihilation of the total dislocation density ρ^T defined as the sum of geometrically necessary dislocations ρ^G and statistically stored dislocations ρ^S. The predicted variation of yield stress with annealing temperature and cold working stages is in agreement with experimental observations. An attempt is made to determine the mathematical expressions which best describe the deformation behaviour of polycrystals in uniaxial deformation.     

EBSD-based continuum dislocation microscopy

Recent advances in high-resolution electron backscatter diffraction (EBSD)-based microscopy are applied to the characterization of elastic fields and incompatibility structures near the grain boundaries (GBs) in polycrystals. Two main recoveries are reported here: surface geometrically necessary dislocation (density) tensors, as described by Kröner, and the elastic fields near cracks (unconsolidated portions of interface) in loaded samples. Context for the application of these recoveries is described, using Green’s function solutions for combined heterogeneity and dislocation. Featured recoveries required the cross-correlation based determination of the elastic distortion tensor, aided by application of the simulated pattern method, and determination of the absolute pattern center utilizing the expected pattern properties in a spherical Kikuchi reference frame. High-resolution data obtained along an ultrasonically consolidated nickel boundary of varying amalgamation indicates that the imposed traction free boundary condition at free surfaces is well observed in the data structure. Further, high-resolution data acquired near a single grain boundary in well-annealed, low content steel suggests that it may be possible to measure the intrinsic elastic properties of GBs.     

Micromechanics modeling of strength for nanocrystalline copper

We present a model in this paper for predicting the inverse Hall–Petch phenomenon in nanocrystalline (NC) materials which are assumed to consist of two phases: grain phase of spherical or spheroidal shapes and grain boundary phase. The deformation of the grain phase has an elasto-viscoplastic behavior, which includes dislocation glide mechanism, Coble creep and Nabarro–Herring creep. However the deformation of grain boundary phase is assumed to be the mechanism of grain boundary diffusion. A Hill self-consistent method is used to describe the behavior of nanocrystalline pure copper subjected to uniaxial tension. Finally, the effects of grain size and its distribution, grain shape and strain rate on the yield strength and stress–strain curve of the pure copper are investigated. The obtained results are compared with relevant experimental data in the literature.     

Lithium Diffusion and Stress in a Polycrystalline Film Electrode

In the present work, the two-dimensional analytical solution for Li diffusion in grains and grain boundaries of a polycrystalline film electrode is established with consideration of Li-segregation at the grain boundary. The stress field induced by the inhomogeneity of Li concentration, called chemical stress here for brevity, is analyzed via the finite element simulation.The effects of the grain boundary including its size, its diffusion coefficient as well as the segregation phenomenon on the solute concentration and the chemical stress are examined. It shows that grain boundaries can assist fast diffusion and significantly affect the stress profile in the whole film. It proves that tailoring the grain boundary size or other grain boundary-related parameters may provide an alternative strategy for improving the overall diffusivity and mechanical stability of battery electrodes.     

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.     

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.     

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.     

Characterization of yielding behavior of polycrystalline metals with single crystal plasticity based on representative characteristic length

Single crystal plasticity based on a representative characteristic length is proposed and introduced into a homogenization approach based on finite element analyses, which are applied to characterization of distinctive yielding behaviors of polycrystalline metals, yield-point elongation, and grain size strengthening. The computational manner for an implicit stress update is derived with the framework of a standard multi-surface plasticity at finite strain, where the evolution of the characteristic lengths are numerically converted from the accumulated slips of all of slip systems by exploiting the mathematical feature of the characteristic length as the intermediate function of the plastic internal variables. Furthermore, a constitutive model for a single crystal reproduces the stress–strain curve divided into three parts. Using two-scale finite element analysis, the macroscopic stress–strain response with yield-point elongation under a situation of low dislocation density is reproduced. Finally, the grain size effect on the yield strength is analyzed with modeling of the grain boundary in the context of the proposed constitutive model and is discussed from both macroscopic and microscopic views.     

Diffusive shrinkage of a void within a grian of a stressed polycrystal

A method to predict the shrinkage rate of a void centered at an equiaxial grain under hydrostatic pressure is developed. The rate process is controlled by lattice diffusion under the combined influence of void surface energy, grain boundary interface energy and elastic energy stored in the solid. A dimensionless loading parameter that controls the void evolving is introduced. Below a certain value of this parameter the void will be rounded and is stable. Then the shrinkage behavior of the voids is described by the parameters controlling the lattice diffusion. It is found that only gas-free voids could be totally eliminated through lattice diffusion; for a gas-filled void, the internal pressure produced by the gas firstly retards the rate of the shrinkage and eventually stops the shrinkage process as it becomes high enough.     

Evaluation of fracture behavior of iron aluminides

Comparative fracture tests of three Fe-28%Al iron aluminides showed that alloys with Zr and C addition (FA-187) or with B, Zr, and C addition (FA-189) are extrinsically more susceptible to environmental embrittlement than the base ternary alloy (FA-186) under constant tensile loading condition. This may be caused by the variations of grain boundary morphology (i.e. changes of grain size and grain boundary cohesive strength) caused by the alloy addition. The effect of grain boundary size and cohesive strength are further investigated with reference to the susceptibility of hydrogen embrittlement. Finite element simulation of initial intergranular fracture of two iron aluminides (FA-186 and FA-189) are made. The computational scheme involves coupling the stress and mass diffusion analyses to determine crack-tip stress state and the crack tip hydrogen diffusion. Maximum strain failure criteria was adopted to simulate intergranular fracture. The numerical modeling results correlated well with the experimental data. The result further confirmed that the grain boundary morphology is important as it appears to control the intrinsic and extrinsic fracture behavior of iron aluminides.     

Dynamic plasticity and fracture in high density polycrystals: constitutive modeling and numerical simulation

Presented is a constitutive framework for modeling the dynamic response of polycrystalline microstructures, posed in a thermodynamically consistent manner and accounting for finite deformation, strain rate dependence of flow stress, thermal softening, thermal expansion, heat conduction, and thermoelastic coupling. Assumptions of linear and square-root dependencies, respectively, of the stored energy and flow stresses upon the total dislocation density enable calculation of the time-dependent fraction of plastic work converted to heat energy. Fracture at grain boundary interfaces is represented explicitly by cohesive zone models. Dynamic finite element simulations demonstrate the influences of interfacial separation, random crystallographic orientation, and grain morphology on the high-rate tensile response of a realistic two-phase material system consisting of comparatively brittle pure tungsten (W) grains embedded in a more ductile matrix of tungsten-nickel iron (W-Ni-Fe) alloy. Aspects associated with constitutive modeling of damage and failure in the homogenized material system are discussed in light of the computational results.     

Non-equilibrium grain boundary structure and inelastic deformation using atomistic simulations

Grain boundary influence on material properties becomes increasingly significant as grain size is reduced to the nanoscale. Nanostructured materials produced by severe plastic deformation techniques often contain a higher percentage of high-angle grain boundaries in a non-equilibrium or energetically metastable state. Differences in the mechanical behavior and observed deformation mechanisms are common due to deviations in grain boundary structure. Fundamental interfacial attributes such as atomic mobility and energy are affected due to a higher non-equilibrium state, which in turn affects deformation response. In this research, atomistic simulations employing a biased Monte Carlo method are used to approximate representative non-equilibrium bicrystalline grain boundaries based on an embedded atom method potential, leveraging the concept of excess free volume. An advantage of this approach is that non-equilibrium boundaries can be instantiated without the need of simulating numerous defect/grain boundary interactions. Differences in grain boundary structure and deformation response are investigated as a function of non-equilibrium state using Molecular Dynamics. A detailed comparison between copper and aluminum bicrystals is provided with regard to boundary strength, observed deformation mechanisms, and stress-assisted free volume evolution during both tensile and shear simulations.     

Grain boundary versus transgranular ductile failure

The competition between intergranular and intragranular fracture is investigated using a bilayer damage model, which incorporates the relevant microstructural features of aluminium alloys with precipitate free zones (PFZ) nearby the grain boundary. One layer represents the grain behaviour: due to precipitation, it presents a high yield stress and low hardening exponent. The other layer represents the PFZ which has the behaviour of a solid solution: it is much softer but with a much higher strain hardening capacity. In both layers, void growth and coalescence is modelled using an enhanced Gurson-type model incorporating the effects of the void aspect ratio and of the relative void spacing. The effects on the ductility (i) of the flow properties of each zone, (ii) of the relative thickness of the PFZ, and (iii) of the particles spacing and volume fraction in the PFZ are elucidated. Comparisons are made with experimental data. Based on the previous analysis, qualitative understanding of trends in the fracture toughness of aluminium alloys can be gained in order to provide a link with the thermal treatment process.     

电迁移诱发表面扩散下沿晶微裂纹的演化

随着微电子技术的快速发展,铜内连导线的失效问题日益受到关注。基于表面扩散和蒸发—凝结的经典理论及其弱解描述,建立描述电迁移下微结构演化的有限单元法,对铜材料内沿晶微裂纹在电迁移诱发表面扩散下的不稳定外形演化进行了有限元模拟。详细讨论了电场、形态比和晶界能与表面能比值对沿晶微裂纹演化的影响。结果表明：沿晶微裂纹在沿着晶界和电场方向发生漂移的过程中存在分节与不分节两种形貌演化分叉趋势,且裂腔分节存在临界形态比 和临界电场值 。当 或 时,沿晶微裂纹会沿着晶界分节成一大一小两个小沿晶微裂纹。沿晶微裂纹分节时间随形态比和电场的增大而减小,即形态比和电场的增大都使沿晶微裂纹加速分节。而临界电场值 随着形态比的增大而减小;临界形态比 随电场的增大而减小。也就是说形态比和电场的增大还将有助于沿晶微裂纹分节。此外,沿晶微裂纹分节时间要比晶内微裂纹的小,即晶界的存在有助于加速裂腔分节。     

Chemically induced swelling of hydrogels

We consider a continuum model for chemically induced volume transitions in hydrogels. Consistent with experimental observations, the model allows for a sharp interface separating swelled and collapsed phases of the underlying polymer network. The polymer chains are treated as a solute with an associated diffusion potential and their concentration is assumed to be discontinuous across the interface. In addition to the standard bulk and interfacial equations imposing force balance and solute balance, the model involves a supplemental interfacial equation imposing configurational force balance. We present a hybrid eXtended-Finite-Element/Level-Set Method for obtaining approximate solutions to the governing equations of the model. As an application, we consider the swelling of a spherical specimen whose boundary is traction-free and is in contact with a reservoir of uniform chemical potential. Our numerical results exhibit good qualitative comparison with experimental observations and predict characteristic swelling times that are proportional to the square of the specimen radius. Our results also suggest several possible synthetic pathways that might be pursued to engineer hydrogels with optimal response times.     

Homogenization estimates for the average behavior and field fluctuations in cubic and hexagonal viscoplastic polycrystals

The “second-order” homogenization procedure (J. Mech. Phys. Solids 50 (2002) 737) is used to compute estimates of the self-consistent type for the effective response of cubic and hexagonal viscoplastic polycrystals with isotropic textures. The method, which requires 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,” is also used to generate information on the heterogeneity of the stress and strain-rate fields within the polycrystals. In contrast with earlier estimates of the self-consistent type, such as those arising from the “incremental” and “tangent” schemes, the new estimates for the effective behavior are found to satisfy all known bounds, even in the strongly nonlinear, rate-insensitive limit. In addition, they are found to satisfy a recently proposed scaling law at large grain anisotropy. The fluctuations of the stresses and strain rates, which are nonzero for all grain orientations, are found to generally increase with decreasing strain-rate sensitivity (i.e., increasing nonlinearity) and with increasing grain anisotropy (which is typically higher for lower-symmetry systems).     

Crack growth versus blunting in nanocrystalline metals with extremely small grain size

Fracture of nanocrystalline metals with extremely small grain size is simulated in this paper by structural evolution. Two-dimensional scheme is formulated to study the competition between crack growth and blunting in nanocrystalline samples with edge cracks. The scheme couples the creep deformation induced by grain boundary (GB) mechanisms and the intergranular crack growth. The effects of material properties, initial configurations and applied loads are explored. Either the enhancement in diffusion mobility, or the deterrence in the grain boundary damage, would blunt the crack and decelerate its growth, and vice versa. The simulations agree with the analytical predictions as modified from that of Yang and Yang [2008. Brittle versus ductile transition of nanocrystalline metal. Int. J. Solids Struct. 45, 3897-3907]. Upon the suppression of dislocation activities, it is validated that the brittle versus ductile transition of nanocrystals is controlled by the development of grain boundary-dominated creep versus grain boundary decohesion. Further simulations found that either decreasing the grain sizes or increasing the dispersion of grain sizes would blunt the growing cracks.     

Numerical simulation for deformation of nano-grained metals

Electro-deposition technique is capable of producing nano-grained bulk copper specimens that exhibit superplastic extensibility at room temperature. Metals of such small grain sizes deform by grains sliding, with little distortion occurring in the grain cores. Accommodation mechanisms such as grain boundary diffusion, sliding and grain rotation control the kinetics of the process. Actual deformation minimizes the plastic dissipation and stored strain energy for representative steps of grain neighbor switching. Numerical simulations based on these principles are discussed in this paper. The project supported by the National Natural Science Foundation of China (19972031)