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.     

Scale effect and geometric shapes of grains

The rule-of-mixture approach has become one of the widely spread ways to investigate the mechanical properties of nano-materials and nano-structures,and it is very important for the simulation results to exactly compute phase volume fractions.The nanocrystalline(NC)materials are treated as three-phase composites consisting of grain core phase,grain boundary(GB)phase and triple junction phase,and a two-dimensional three-phase mixture regular polygon model is established to investigate the scale effect of mechanical properties of NC materials due to the geometrical polyhedron characteristics of crystal grain.For different multi-sided geometrical shapes of grains,the corresponding regular polygon model is adopted to obtain more precise phase volume fractions and exactly predict the mechanical properties of NC materials.     

Size,geometry and nonuniformity effects of surface-nanocrystalline aluminum in nanoindentation test

In the present research, the mechanical behavior of the surface-nanocrystalline aluminum (SNCA) is investigated through nanoindentation experiment and theoretical modeling. Firstly, through microscopical observation and measurement for the SNCA material, a microstructure cell model is developed. Secondly, based on the microstructure cell model and the strain gradient plasticity theory, and based on introducing a parameter accounting for the grain size nonuniformity effect, the discrete features of the hardness–depth relations of the SNCA material are described. The “U-type” feature of the hardness–depth experimental curves is modeled and simulated. Thirdly, in the SNCA material the mechanical property of the grain boundary, i.e., the strength of plastic zone penetrating the grain boundary is characterized by introducing a criterion parameter, the critical effective plastic strain. The “waterfall-type” feature of the hardness–depth curves is modeled and simulated. It is worth pointing out that, in the present study, the length scale parameter in the strain gradient plasticity theory is taken as a universal material parameter instead of a simulation parameter, and it is determined through applying the strain gradient plasticity theory to the modeling of the corresponding single crystal aluminum.     

Constitutive equations for an electroactive polymer

Ionic electroactive polymers can be used as sensors or actuators. For this purpose, a thin film of polyelectrolyte is saturated with a solvent and sandwiched between two platinum electrodes. The solvent causes a complete dissociation of the polymer and the release of small cations. The application of an electric field across the thickness results in the bending of the strip and vice versa. The material is modeled by a two-phase continuous medium. The solid phase, constituted by the polymer backbone inlaid with anions, is depicted as a deformable porous media. The liquid phase is composed of the free cations and the solvent (usually water). We used a coarse grain model. The conservation laws of this system have been established in a previous work. The entropy balance law and the thermodynamic relations are first written for each phase and then for the complete material using a statistical average technique and the material derivative concept. One deduces the entropy production. Identifying generalized forces and fluxes provides the constitutive equations of the whole system: the stress–strain relations which satisfy a Kelvin–Voigt model, generalized Fourier’s and Darcy’s laws and the Nernst–Planck equation.     

A micromechanical model of elastoplastic and damage behavior of a cohesive geomaterial

The present study is devoted to the development and validation of a nonlinear homogenization approach of the mechanical behavior of Callovo-Oxfordian argillites. The material is modeled as an heterogeneous composite composed of an elastoplastic clay matrix and of linear elastic or elastic damage inclusions. The macroscopic constitutive law is obtained by adapting the incremental method proposed by Hill [Hill, R., 1965. Continuum micro-mechanics of elastoplastic polycrystals. J. Mech. Phys. Solids 13, 89–101]. The approach consists in formulating the macroscopic tangent operator of the material by considering the nonlinear local behavior of each phase. Due to the matrix/inclusion morphology of the microstructure of the argillite, a Mori–Tanaka scheme is considered for the localization step. The developed model is first compared to Finite Element calculations and then validated and applied for the prediction of the macroscopic stress–strain responses of argillites.     

A variational multiscale constitutive model for nanocrystalline materials

This paper presents a variational multi-scale constitutive model in the finite deformation regime capable of capturing the mechanical behavior of nanocrystalline (nc) fcc metals. The nc-material is modeled as a two-phase material consisting of a grain interior phase and a grain boundary effected zone (GBAZ). A rate-independent isotropic porous plasticity model is employed to describe the GBAZ, whereas a crystal-plasticity model which accounts for the transition from partial dislocation to full dislocation mediated plasticity is employed for the grain interior. The constitutive models of both phases are formulated in a small strain framework and extended to finite deformation by use of logarithmic and exponential mappings. Assuming the rule of mixtures, the overall behavior of a given grain is obtained via volume averaging. The scale transition from a single grain to a polycrystal is achieved by Taylor-type homogenization where a log-normal grain size distribution is assumed. It is shown that the proposed model is able to capture the inverse Hall-Petch effect, i.e., loss of strength with grain size refinement. Finally, the predictive capability of the model is validated against experimental results on nanocrystalline copper and nickel.     

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.     

Micromechanical model for viscoelastic materials undergoing damage

We have derived a stress–strain relationship for viscoelastic materials undergoing damage using a granular micromechanics approach. This approach assumes the material to possess a granular meso-structure such that the material is treated as a discrete or a particulate system. By considering the particle kinematics in terms of Taylor series expansion, a continuum model of the discrete system is obtained. The material rate-dependence and damage are modeled by assuming appropriate inter-granular force–displacement relationships that satisfy thermodynamic constraints. The advantage of this micromechanical approach is that the resultant continuum model retains the discrete nature by incorporating the effect of nearest neighbor grain interactions through the inter-granular force–displacement relationship and orientation vector. As a result, the derived model has the ability to predict a number of material phenomena, such as loading-induced anisotropy, dilation or pressure sensitivity, and secondary creep, which often manifest due to material granularity.     

Modeling hydrogen attack effect on creep fracture toughness

The effect of high temperature hydrogen attack on creep crack growth rates in steels is studied by modeling the interaction between creep deformation and gaseous pressures generated by hydrogen and methane. The equilibrium methane pressure as a function of hydrogen pressure, temperature and carbide types for carbon steels and Cr–Mo steels is calculated. This gaseous driving force is incorporated into a micromechanics model for void growth along grain boundaries of a creeping solid. Growth and coalescence of voids along grain boundaries is modeled by a microporous strip of cell elements, referred to as the fracture process zone. The cell elements are governed by a nonlinear viscous constitutive relation for a voided material. Two rate sensitivities as well as two types of grain boundaries are considered in this computational study. Simulations of creep crack growth accelerated by gaseous pressures are performed under conditions of small-scale and extensive creep. The computed crack growth rates at elevated temperatures are able to reproduce the trends of experimental results.     

An analytical homogenization method for heterogeneous porous materials

The objective of this work is to develop an analytical homogenization method to estimate the effective mechanical properties of fluid-filled porous media with periodic microstructure. The method is based on the equivalent inclusion concept of homogenization applied earlier for solid–solid mixture. It is assumed that porous media are described by the poroelastic constitutive law developed by Biot where porosity is a material parameter. By solving the governing equations of poroelasticity in Fourier transformed domain, the relation between periodic strain and eigenstrain in porous media is established. This relation is subsequently used in an average consistency condition involving both solid and fluid phase stresses and strains. The geometry of the porous microstructure is captured in the g-integral. This homogenization method can also be applied to estimate the equivalent properties of solid–fluid mixture where a pure solid and fluid can be modeled by assuming very low and high porosity, respectively. Several examples are considered to establish this new method by comparing with other existing analytical and numerical methods of homogenization. As an application, poroelastic properties of cortical bone fibril are estimated and compared with previously computed values.     

On transient layers as new phase domains in composite materials

A model describing the development of transient layers as new phase domains in compositematerials is constructed under the assumption that the transient layers around (nano)particles are layers of the matrix material changed by the phase transformation and increase the effective volume of inclusions which become compound and consist of the nucleus (original particle) and the shell (transient layer of the new phase). As a result, the inclusion volume fraction increases, which, in turn, increases the particle influence efficiency. An example of spherical particles is used to consider the new phase development around an isolated particle and then, in the effective field approximation, around interacting particles in the composite material. The dependence of the compound inclusion radius on the external (averaged) strain is obtained for isotropic phases. Stability of the interphase boundaries depending on the parameters of the original inclusion material and the matrix phase materials is studied. The energy variations and the stress redistribution owing to the development of the new phase domains are considered in detail. It is shown that, in the case of an isolated inclusion, the development of a new phase may lead to a local energy decrease near the inclusions and, as a consequence, to a decrease in the stress concentration. At the same time, the formation of transient layers due to the phase transformation can result in an increase in the bulk modulus of elasticity as the effective shear modulus decreases.     

Micromechanical modeling of the elasto-viscoplastic behavior of semi-crystalline polymers

A micromechanically based constitutive model for the elasto-viscoplastic deformation and texture evolution of semi-crystalline polymers is developed. The model idealizes the microstructure to consist of an aggregate of two-phase layered composite inclusions. A new framework for the composite inclusion model is formulated to facilitate the use of finite deformation elasto-viscoplastic constitutive models for each constituent phase. The crystalline lamellae are modeled as anisotropic elastic with plastic flow occurring via crystallographic slip. The amorphous phase is modeled as isotropic elastic with plastic flow being a rate-dependent process with strain hardening resulting from molecular orientation. The volume-averaged deformation and stress within the inclusions are related to the macroscopic fields by a hybrid interaction model. The uniaxial compression of initially isotropic high density polyethylene (HDPE) is taken as a case study. The ability of the model to capture the elasto-plastic stress-strain behavior of HDPE during monotonic and cyclic loading, the evolution of anisotropy, and the effect of crystallinity on initial modulus, yield stress, post-yield behavior and unloading-reloading cycles are presented.     

蠕变历程中电厂承压材料SA508-Ⅲ钢的细观应力研究

长期服役温度下(300℃以上)的承压容器及管道极易发生热老化和高温蠕变,微观组织表征为晶内粗大第二相粒子、晶界粗化和蠕变空洞,因而材料的细观非均匀性也使得细观应力分析变得更加复杂。首先详细阐述了Eshelby等效夹杂理论,针对电厂服役承压材料SA508-III钢的微观组织变化,当基体中夹杂一种掺入体时,即稀疏材料系统(夹杂数量少)结合蠕变第一阶段和第二阶段初期,非稀疏材料系统则结合蠕变第二阶段中期,分别进行掺入体的细观应力应变分析,并计算在温度变化或有外载荷作用时的应力和转变应变。在此基础上,进一步结合承压材料在蠕变第二阶段后期和第三阶段微观组织特征,推导了基体中夹杂两种不同掺入体的转变应变及弹性模量。     

A generalized self-consistent polycrystal model for the yield strength of nanocrystalline materials

Inspired by recent molecular dynamic simulations of nanocrystalline solids, a generalized self-consistent polycrystal model is proposed to study the transition of yield strength of polycrystalline metals as the grain size decreases from the traditional coarse grain to the nanometer scale. These atomic simulations revealed that a significant portion of atoms resides in the grain boundaries and the plastic flow of the grain-boundary region is responsible for the unique characteristics displayed by such materials. The proposed model takes each oriented grain and its immediate grain boundary to form a pair, which in turn is embedded in the infinite effective medium with a property representing the orientational average of all these pairs. We make use of the linear comparison composite to determine the nonlinear behavior of the nanocrystalline polycrystal through the concept of secant moduli. To this end an auxiliary problem of Christensen and Lo (J. Mech. Phys. Solids 27 (1979) 315) superimposed on the eigenstrain field of Luo and Weng (Mech. Mater. 6 (1987) 347) is first considered, and then the nonlinear elastoplastic polycrystal problem is addressed. The plastic flow of each grain is calculated from its crystallographic slips, but the plastic behavior of the grain-boundary phase is modeled as that of an amorphous material. The calculated yield stress for Cu is found to follow the classic Hall-Petch relation initially, but as the gain size decreases it begins to depart from it. The yield strength eventually attains a maximum at a critical grain size and then the Hall-Petch slope turns negative in the nano-range. It is also found that, when the Hall-Petch relation is observed, the plastic behavior of the polycrystal is governed by crystallographic slips in the grains, but when the slope is negative it is governed by the grain boundaries. During the transition both grains and grain boundaries contribute competitively.     

Material structure and size effects on the nonlinear dynamics of electrostatically-actuated nano-beams

An accurate nonlinear model for electrostatically actuated beams made of nanocrystalline materials is proposed accounting for the beam material structure and the beam size effects. Two sets of measures are incorporated in the context of the proposed model to account for the inherent properties (the material structure related properties) and the acquired properties (the size dependent properties) of the beam. The inherent properties of the beam are modeled via a micromechanical model while the acquired properties are modeled via a non-classical continuum beam theory. The micromechanical model for nanocrystalline materials is proposed where the necessary measures to account for the effects of the grain size, the voids percent and size, and the interface (grain boundary) are incorporated. All the measures presented in the micromechanical model are related to the material structure to correctly model the structure of nanocrystalline materials. According to the classical couple stress and Gurtin-Murdoch surface elasticity theories, a size-dependent Euler-Bernoulli beam model is developed to model the mechanics of electrostatically actuated nano-beams. For the first time, the impacts of the beam material structure along with the beam size on the nonlinear dynamics and pull-in instability behaviors of electrostatically actuated nano-beams are intensively studied. The performed analyses through the present effort reflect the great impacts of the beam material structure and the beam size on the static pull-in, the natural frequencies, the dynamic pull-in, and nonlinear dynamics of electrostatically actuated nano-beams.     

Grain size–inclusion size interaction in metal matrix composites using mechanism-based gradient crystal plasticity

Metal matrix composites (MMCs) comprising nano/microcrystalline matrices and reinforcements exhibit impressive mechanical behaviors derived by exploiting the size effects due to development of geometrically necessary dislocations. In such nanostructured MMCs intricate interactions between the grain size d_g and inclusion size d_i may exist in their overall response, but are difficult to isolate in experiments and are also not accounted for in the size-dependent homogenized models. In this paper, we computationally investigate the grain size–inclusion size interaction in model MMCs architectures wherein the grains and inclusions are explicitly resolved. A mechanism-based slip-gradient crystal plasticity formulation (Han et al., 2005a) is implemented in a finite element framework to model polycrystalline mass as an aggregate of randomly oriented single crystals that host elastic inclusions. The slip gradients that develop across grain boundaries and at inclusion–grain interfaces during deformation result in length-scale dependent responses that depend on both d_g and d_i, for a fixed inclusion volume fraction f. For a given d_i and f, the overall hardening exhibits a nonlinear dependence on grain size for d_g ? d_i indicating that interaction effects become important at those length-scales. Systematic computational simulations on bare polycrystalline and MMC architectures are performed in order to isolate the contributions due to grain size, inclusion size and the interaction thereof. Based on these results, an analytical model developed for the interaction hardening exhibits a Hall–Petch type dependence on these microstructural sizes that can be incorporated into homogenized approaches.     

On the modeling of evolving anisotropy and large strains in pearlitic steel

A phenomenological model for deformation induced evolution of anisotropy at large strains in pearlitic steel is proposed. The modeled anisotropy is based on a homogenization of an ideal pearlitic microstructure. An areal affine type of reorientation is assumed for the individual grains. Furthermore, a yield criterion of the Hill type is proposed and motivated from the grain reorientation. In each pearlitic grain the cementite lamellas have a privileged direction. The symmetry group of each individual grain is therefore considered transversally isotropic. In a virgin material, the privileged directions of the different grains are randomly oriented, which allows for the interpretation that the material on the macroscopic length scale is initially isotropic. However, the cementite lamellas in the grains tend to align after large stretching or shearing deformation. The modeled evolution of anisotropy on the macroscopic length scale shows a saturation characteristics under large deformations.     

A new crystal plasticity scheme for explicit time integration codes to simulate deformation in 3D microstructures: Effects of strain path,strain rate and thermal softening on localized deformation in the aluminum alloy 5754 during simple shear

The predominant deformation mode during material failure is shear. In this paper, a crystal plasticity scheme for explicit time integration codes is developed based on a forward Euler algorithm. The numerical model is incorporated in the UMAT subroutine for implementing rate-dependent crystal plasticity model in LS-DYNA/Explicit. The sheet is modeled as a face centered cubic (FCC) polycrystalline aggregate, and a finite element analysis based on rate-dependent crystal plasticity is implemented to analyze the effects of three different strain paths consisting predominantly of shear. Finite element meshes containing texture data are created with solid elements. The material model can incorporate information obtained from electron backscatter diffraction (EBSD) and apply crystal orientation to each element as well as account for texture evolution. Single elements or multiple elements are used to represent each grain within a microstructure. The three dimensional (3D) polycrystalline microstructure of the aluminum alloy AA5754 is modeled and subjected to three different strain rates for each strain path. The effects of strain paths, strain rates and thermal softening on the formation of localized deformation are investigated. Simulations show that strain path is the most dominant factor in localized deformation and texture evolution.     

Modeling finite thickness slab perforation using a coupled Eulerian–Lagrangian approach

A coupled Eulerian–Lagrangian (CEL) method can be used to model many types of dynamic events. Projectile penetration through solids is particularly well-suited to a CEL method. In this study the CEL method in the commercially-available code Abaqus was used to model a near rigid projectile perforating finite thickness concrete slabs. A near rigid projectile can be modeled as a Lagrangian material with distinct material interfaces, while the solid target can be modeled as an Eulerian material capable of large deformations. An improved concrete constitutive model is also described that was implemented into Abaqus as a user material model. A simplified stochastic model was also implemented to capture some of the heterogeneous nature of concrete. The CEL simulations are compared to experimental data to demonstrate the utility of this method for this type of perforation event.     

A two-dimensional dislocation dynamics model of the plastic deformation of polycrystalline metals

Two-dimensional dislocation dynamics (2D-DD) simulations under fully periodic boundary conditions are employed to study the relation between microstructure and strength of a material. The material is modeled as an elastic continuum that contains a defect microstructure consisting of a preexisting dislocation population, dislocation sources, and grain boundaries. The mechanical response of such a material is tested by uniaxially loading it up to a certain stress and allowing it to relax until the strain rate falls below a threshold. The total plastic strain obtained for a certain stress level yields the quasi-static stress-strain curve of the material. Besides assuming Frank-Read-like dislocation sources, we also investigate the influence of a pre-existing dislocation density on the flow stress of the model material. Our results show that - despite its inherent simplifications - the 2D-DD model yields material behavior that is consistent with the classical theories of Taylor and Hall-Petch. Consequently, if set up in a proper way, these models are suited to study plastic deformation of polycrystalline materials.