Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb

In many problems of interest to materials scientists and engineers, the evolution of crystalline extended defects (dislocations, cracks, grain boundaries, interfaces, voids, precipitates) is controlled by the flow of point defects (interstitial/substitutional atoms and/or vacancies) through the crystal into the extended defect. Precise modeling of this behavior requires fully atomistic methods in and around the extended defect, but the flow of point defects entering the defect region can be treated by coarse-grained methods. Here, a multiscale algorithm is presented to provide this coupling. Specifically, direct accelerated molecular dynamics (AMD) of extended defect evolution is coupled to a diffusing point defect concentration field that captures the long spatial and temporal scales of point defect motion in the presence of the internal stress fields generated by the evolving defect. The algorithm is applied to study vacancy absorption into an edge dislocation in aluminum where vacancy accumulation in the core leads to nucleation of a double-jog that then operates as a sink for additional vacancies; this corresponds to the initial stages of dislocation climb modeled with explicit atomistic resolution. The method is general and so can be applied to many other problems associated with nucleation, growth, and reaction due to accumulation of point defects in crystalline materials.     

Coupling the finite element method and molecular dynamics in the framework of the heterogeneous multiscale method for quasi-static isothermal problems

Multiscale models are designed to handle problems with different length scales and time scales in a suitable and efficient manner. Such problems include inelastic deformation or failure of materials. In particular, hierarchical multiscale methods are computationally powerful as no direct coupling between the scales is given. This paper proposes a hierarchical two-scale setting appropriate for isothermal quasi-static problems: a macroscale treated by continuum mechanics and the finite element method and a microscale modelled by a canonical ensemble of statistical mechanics solved with molecular dynamics. This model will be implemented into the framework of the heterogeneous multiscale method. The focus is laid on an efficient coupling of the macro- and micro-solvers. An iterative solution algorithm presents the macroscopic solver, which invokes for each iteration an atomistic computation. As the microscopic computation is considered to be very time consuming, two optimisation strategies are proposed. Firstly, the macroscopic solver is chosen to reduce the number of required iterations to a minimum. Secondly, the number of time steps used for the time average on the microscale will be increased with each iteration. As a result, the molecular dynamics cell will be allowed to reach its state of thermodynamic equilibrium only in the last macroscopic iteration step. In the preceding iteration steps, the molecular dynamics cell will reach a state close to equilibrium by using considerably fewer microscopic time steps. This adapted number of microsteps will result in an accelerated algorithm (aFE-MD-HMM) obtaining the same accuracy of results at significantly reduced computational cost. Numerical examples demonstrate the performance of the proposed scheme.     

Thermomechanical Multiscale Constitutive Modeling: Accounting for Microstructural Thermal Effects

In this work we present a thermomechanical multiscale constitutive model for materials with microstructure. In these materials thermal effects at microscale have an impact on the effective macroscopic stress. As a result, it turns out that the homogenized stress depends upon the macroscopic temperature and its gradient. In order to allow this interplay to be thermodynamically valid, we resort to a macroscopic extended thermodynamics whose elements are derived from the microscopic behavior using homogenization concepts. Hence, the thermodynamics implications of this new class of multiscale models are discussed. A variational approach based on the Hill–Mandel Principle of Macro-homogeneity, and which makes use of the volume averaging concept over a local representative volume element (RVE), is employed to derive the thermal and mechanical equilibrium problems at the RVE level and the corresponding homogenization expressions for the effective heat flux and stress. The material behavior at the RVE level is described through standard phenomenological constitutive models. To sum up, the novel contribution of the model presented here is that it allows to include the microscopic temperature fluctuation field, obtained from the multiscale thermal analysis, in the micro-mechanical problem at the RVE level while keeping thermodynamic consistency.     

A second gradient theoretical framework for hierarchical multiscale modeling of materials

A theoretical framework for the hierarchical multiscale modeling of inelastic response of heterogeneous materials is presented. Within this multiscale framework, the second gradient is used as a nonlocal kinematic link between the response of a material point at the coarse scale and the response of a neighborhood of material points at the fine scale. Kinematic consistency between these scales results in specific requirements for constraints on the fluctuation field. The wryness tensor serves as a second-order measure of strain. The nature of the second-order strain induces anti-symmetry in the first-order stress at the coarse scale. The multiscale internal state variable (ISV) constitutive theory is couched in the coarse scale intermediate configuration, from which an important new concept in scale transitions emerges, namely scale invariance of dissipation. Finally, a strategy for developing meaningful kinematic ISVs and the proper free energy functions and evolution kinetics is presented.     

A multiscale material point method for impact simulation

To better simulate multi-phase interactions involving failure evolution, the material point method (MPM) has evolved for almost twenty years. Recently, a particle-based multiscale simulation procedure is being developed, within the framework of the MPM, to describe the detonation process of energetic nano-composites from molecular to continuum level so that a multiscale equation of state could be formulated. In this letter, a multiscale MPM is proposed via both hierarchical and concurrent schemes to simulate the impact response between two microrods with different nanostructures. Preliminary results are presented to illustrate that a transition region is not required between different spatial scales with the proposed approach.     

Multiscale modeling of the dynamics of solids at finite temperature

We develop a general multiscale method for coupling atomistic and continuum simulations using the framework of the heterogeneous multiscale method (HMM). Both the atomistic and the continuum models are formulated in the form of conservation laws of mass, momentum and energy. A macroscale solver, here the finite volume scheme, is used everywhere on a macrogrid; whenever necessary the macroscale fluxes are computed using the microscale model, which is in turn constrained by the local macrostate of the system, e.g. the deformation gradient tensor, the mean velocity and the local temperature. We discuss how these constraints can be imposed in the form of boundary conditions. When isolated defects are present, we develop an additional strategy for defect tracking. This method naturally decouples the atomistic time scales from the continuum time scale. Applications to shock propagation, thermal expansion, phase boundary and twin boundary dynamics are presented.     

A multiscale model for the ductile fracture of crystalline materials

In this paper, a multiscale model that combines both macroscopic and microscopic analyses is presented for describing the ductile fracture process of crystalline materials. In the macroscopic fracture analysis, the recently developed strain gradient plasticity theory is used to describe the fracture toughness, the shielding effects of plastic deformation on the crack growth, and the crack tip field through the use of an elastic core model. The crack tip field resulting from the macroscopic analysis using the strain gradient plasticity theory displayes the 1/2 singularity of stress within the strain gradient dominated region. In the microscopic fracture analysis, the discrete dislocation theory is used to describe the shielding effects of discrete dislocations on the crack growth. The result of the macroscopic analysis near the crack tip, i.e. a new K-field, is taken as the boundary condition for the microscopic fracture analysis. The equilibrium locations of the discrete dislocations around the crack and the shielding effects of the discrete dislocations on the crack growth at the microscale are calculated. The macroscopic fracture analysis and the microscopic fracture analysis are connected based on the elastic core model. Through a comparison of the shielding effects from plastic deformation and the discrete dislocations, the elastic core size is determined.     

Fatigue crack growth of cable steel wires in a suspension bridge: Multiscaling and mesoscopic fracture mechanics

Intrinsically, fatigue failure problem is a typical multiscale problem because a fatigue failure process deals with the fatigue crack growth from microscale to macroscale that passes two different scales. Both the microscopic and macroscopic effects in geometry and material property would affect the fatigue behaviors of structural components. Classical continuum mechanics has inability to treat such a multiscale problem since it excludes the scale effect from the beginning by introducing the continuity and homogeneity assumptions which blot out the discontinuity and inhomogeneity of materials at the microscopic scale. The main obstacle here is the link between the microscopic and macroscopic scale. It has to divide a continuous fatigue process into two parts which are analyzed respectively by different approaches. The first is so called as the fatigue crack initiation period and the second as the fatigue crack propagation period. Now the problem can be solved by application of the mesoscopic fracture mechanics theories developed in the recent years which focus on the link between different scales such as nano-, micro- and macro-scale.On the physical background of the problem, a restraining stress zone that can describe the material damaging process from micro to macro is then introduced and a macro/micro dual scale edge crack model is thus established. The expression of the macro/micro dual scale strain energy density factor is obtained which serves as a governing quantity for the fatigue crack growth. A multiscaling formulation for the fatigue crack growth is systematically developed. This is a main contribution to the fundamental theories for fatigue problem in this work. There prevail three basic parameters μ^∗, σ^∗ and d^∗ in the proposed approach. They can take both the microscopic and macroscopic factors in geometry and material property into account. Note that μ^∗, σ^∗ and d^∗ stand respectively for the ratio of microscopic to macroscopic shear modulus, the ratio of restraining stress to applied stress and the ratio of microvoid size ahead of crack tip to the characteristic length of material microstructure.To illustrate the proposed multiscale approach, Hangzhou Jiangdong Bridge is selected to perform the numerical computations. The bridge locates at Hangzhou, the capital of Zhejiang Province of China. It is a self-anchored suspension bridge on the Qiantang River. The cables are made of 109 parallel steel wires in the diameter of 7 mm. Cable forces are calculated by finite element method in the service period with and without traffic load. Two parameters α and β are introduced to account for the additional tightening and loosening effects of cables in two different ways. The fatigue crack growth rate coefficient C₀ is determined from the fatigue experimental result. It can be concluded from numerical results that the size of initial microscopic defects is a dominant factor for the fatigue life of steel wires. In general, the tightening effect of cables would decrease the fatigue life while the loosening effect would impede the fatigue crack growth. However, the result can be reversed in some particular conditions. Moreover, the different evolution modes of three basic parameters μ^∗, σ^∗ and d^∗ actually have the different influences on the fatigue crack growth behavior of steel wires. Finally the methodology developed in this work can apply to all cracking-induced failure problems of polycrystal materials, not only fatigue, but also creep rupture and cracking under both static and dynamic load and so on.     

THE APPLICATION OF VARIATIONAL MULTISCALE METHOD ON A ONE-DIMENSIONAL MECHANICAL MODEL

将变分多尺度方法应用于一维缆索模型,导出受力缆索的宏观有限元模型并求得细观位移解析解,总结出变分多尺度方法应用于具体模型的关键点和缺陷. 假定刚度为常值,数值模拟一定边界和受力下的缆索,得到宏观和细观位移. 将细观与宏观位移叠加,相比于精确位移得出：细观位移可视为常规有限元模型的后验误差. 变分多尺度方法在一维力学模型中的成功应用,推进了其实用性,为其在更多力学及工程问题中的运用和发展提供了参考.     

Optimal lower bounds on the hydrostatic stress amplification inside random two-phase elastic composites

Composites made from two linear isotropic elastic materials are subjected to a uniform hydrostatic stress. It is assumed that only the volume fraction of each elastic material is known. Lower bounds on all rth moments of the hydrostatic stress field inside each phase are obtained for r?2. A lower bound on the maximum value of the hydrostatic stress field is also obtained. These bounds are given by explicit formulas depending on the volume fractions of the constituent materials and their elastic moduli. All of these bounds are shown to be the best possible as they are attained by the hydrostatic stress field inside the Hashin-Shtrikman coated sphere assemblage. The bounds provide a new opportunity for the assessment of load transfer between macroscopic and microscopic scales for statistically defined microstructures.     

Oblique edge crack in an anisotropic material under antiplane shear

An oblique edge crack in an anisotropic material under antiplane shear loadings is investigated. The antiplane problems are formulated based on a linear transformation method. An anisotropic solid containing an edge crack subjected to concentrated forces is first considered. The stress intensity factor for the edge crack with concentrated forces is obtained from the solution of the transformed edge crack in an isotropic material which is solved by using conformal mapping technique and complex function theory. The solution of the edge crack under concentrated loads is used to construct the stress intensity factor for the oblique edge crack in the anisotropic material subjected to antiplane distributed loads. Some numerical computations are carried out to calculate the stress intensity factors for the edge crack in inclined orthotropic materials subjected to point forces as well as distributed tractions.     

On the stochastic interpretation of gradient-dependent constitutive equations

The paper elaborates on the statistical interpretation of a class of gradient models by resorting to both microscopic and macroscopic considerations. The microscopic stochastic representation of stress and strain fields reflects the heterogeneity inherently present in engineering materials at small scales. A physical argument is advanced to conjecture that stress shows small fluctuations and strong spatial correlations when compared to those of strain; then, a series expansion in the respective constitutive equations renders unimportant stress gradient terms, in contrast to strain gradient terms, which should be retained. Each higher-order strain gradient term is given a physically clear interpretation. The formulation also allows for the underlying microstrain field to be statistically non-stationary, e.g., of fractal character. The paper concludes with a comparison between surface effects predicted by gradient and stochastic formulations.     

Electroelasticity of polymer networks

A multiscale analysis of the electromechanical coupling in elastic dielectrics is conducted, starting from the discrete monomer level through the polymer chain and up to the macroscopic level. Three models for the local relations between the molecular dipoles and the electric field that can fit a variety of dipolar monomers are considered. The entropy of the network is accounted for within the framework of statistical mechanics with appropriate kinematic and energetic constraints. At the macroscopic level closed-form explicit expressions for the behaviors of amorphous dielectrics and isotropic polymer networks are determined, none of which admits the commonly assumed linear relation between the polarization and the electric field. The analysis reveals the dependence of the macroscopic coupled behavior on three primary microscopic parameters: the model assumed for the local behavior, the intensity of the local dipole, and the length of the chain. We show how these parameters influence the directional distributions of the monomers and the hence the resulting overall response of the network. In particular, the dependences of the polarization and the polarization induced stress on the deformation of the dielectric are illustrated. More surprisingly, we also reveal a dependence of the stress on the electric field which stems from the kinematic constraint imposed on the chains.     

非均质材料动力分析的广义多尺度有限元法

自然界和工程中的大部分材料都具有多尺度特征,当考察尺度小到一定程度后,都将表现出非均质性.针对非均质材料的动力问题,提出了一种广义多尺度有限元方法,其基本思想是利用静态凝聚法以及罚函数法构造能够反映单元内部材料非均质特性的多尺度位移基函数.与传统扩展多尺度有限元法中的基函数构造方式不同,广义多尺度有限元法的基函数无需通过在子网格域上多次求解椭圆问题得到,而可直接通过矩阵运算获得.其主要步骤如下:利用数值基函数将一个非均质单胞等效为一个宏观单元,进而形成整个结构的等效刚度矩阵,并得到宏观网格的节点位移,最后再次利用数值基函数得到微观尺度上的位移结果.该广义多尺度有限元法是扩展多尺度有限元法的一种新的拓展,可模拟具有更加复杂几何的非均质单胞的力学行为.通过数值算例,模拟了非均质材料的静力问题、广义特征值问题以及瞬态响应问题,计算结果表明:在边界条件一样的情况下,广义多尺度有限元法的计算结果与传统有限元的计算结果保持高度一致.与传统有限元相比,该方法在保证计算精度的同时极大地提高了计算效率.研究结果表明,广义多尺度有限元法能够很好地模拟非均质单胞的力学行为,具有良好的工程应用潜力.      

Multiscale aspects of heat and mass transfer during drying

The macroscopic formulation of coupled heat and mass transfer has been widely used during the past two decades to model and simulate the drying of one single piece of product, including the case of internal vaporization. However, more often than expected, the macroscopic approach fails and several scales have to be considered at the same time. This paper is devoted to multiscale approaches to transfer in porous media, with particular attention to drying. The change of scale, namely homogenization, is presented first and used as a generic approach able to supply parameter values to the macroscopic formulation. The need for a real multiscale approach is then exemplified by some experimental observations. Such an approach is required as soon as thermodynamic equilibrium is not ensured at the microscopic scale. A stepwise presentation is proposed to formulate such situations.     

The microstructural origin of strain hardening in two-dimensional open-cell metal foams

This paper aims at elucidating the microstructural origin of strain hardening in open-cell metal foams. We have developed a multiscale model that allows to study the development of plasticity at two length scales: (i) the development of plastic zones inside individual struts (microscopic scale) and (ii) the formation of plastic localization bands at the scale of the cellular architecture (mesoscopic scale). We address how plasticity at both scales contribute to the macroscopic yielding and strain hardening of cellular metals. One of the important results is that, in contrast to strain hardening in dense metals, strain hardening in cellular metals consist of a synergistic contribution of two sources: (i) strain hardening of the solid material (microscopic scale) and (ii) geometric hardening due to strut reorientation (mesoscopic scale). We show that the synergy of the two leads to an enhanced macroscopic hardening capacity. Our results are in qualitative agreement with experimental studies and elucidate the microstructural origin of plastic hardening in this class of materials.     

An approach to solving mechanics problems for materials with multiscale self-similar microstructure

This article proposes an efficient method for solving mechanics boundary value problems formulated for domains with multiscale self-similar microstructure. In particular, composite materials for which one of the phases has a fractal-like structure with scale cut-offs are considered. The boundary value problems are solved using a finite element procedure with enriched shape functions that incorporate information about the geometric complexity. The use of these shape functions makes possible the definition of a unique, parametrically defined model from which the solution for configurations with an arbitrary number of scales can be derived. The proposed method is primarily useful for structures with a large number of self-similar scales for which using the usual finite element method would be too expensive. In order to exemplify the method, a 2D composite with fractal microstructure is considered and several boundary value problems are solved.