与非平衡问题相关的尺度效应:场与微粒

纳米技术的出现,使我们有必要更好地了解,在原子水平上材料微结构的变化是如何影响和控制着材料的宏观性能.这一挑战涉及到许多以前不曾考虑和不曾了解的现象.其中,位错理论的基础现在知道是有问题的.宏观尺度下采用的简化假设,也许不能用于微观和纳米尺度.尺度效应的含义,涉及到物理系统的非均质和非平衡特性.宏观尺度下的均匀与平衡特性,在材料的物理尺度减少到微米量级时就不再保持了.这些基本观点不能够为了方便而随意到处使用,因为这会改变预测的结果.更令人不满的是在建立物理模型时缺乏一致性.由此产生的问题是在确定制造过程中的有关参数时无能为力,导致由于成本过高而不切实际的终端产品.先进的复合材料和陶瓷材料就存在这样的问题.本文将要讨论的是在原子尺度与连续介质尺度下应用理论模型时存在的潜在问题,而不是去揭示自然的真相.主要讨论微粒,均匀连续介质或者两者的结合.尺度效应问题当前的发展趋势,趋向于在有或者没有时间效应的情况下寻找材料微结构的不同特征尺寸.从原子模拟模型中将了解到许多情况,原子模拟计算将揭示计算结果如何随着边界条件和尺度变化而不同.量子力学,连续介质力学和宇宙模型证明,没有普遍适用的方法.当前的主要兴趣也许是针对多尺度物理问题在技术上建立更高的精度,以得到一个更好的表达结果.      

Atomistic viewpoint of the applicability of microcontinuum theories

Microcontinuum field theories, including Micromorphic theory, Microstructure theory, Micropolar theory, Cosserat theory, nonlocal theory and couple stress theory, are the extensions of the classical field theories for the applications in microscopic space and time scales. They have been expected to overlap atomic model at microscale and encompass classical continuum mechanics at macroscale. This work provides an atomic viewpoint to examine the physical foundations of those well-established microcontinuum theories, and to justify their applicability through lattice dynamics and molecular dynamics.     

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.     

Coupled twoscale analysis of fiber reinforced composite structures with microscopic damage evolution

The simultaneous twoscale analysis of unidirectionally fiber reinforced composite structures with attention to damage evolution is the objective of the contribution. The heterogeneous microstructure of the composite represents the microscale, whereas the laminate or the structural component are addressed as the macroscale. The macroscale is conventionally discretized by the finite element method (FEM). The generalized method of cells (GMC) in its efficient stress based formulation serves as the discrete microscale model. The stiff and brittle fibers behave linearly elastic. The epoxy resin is described by the nonlinear-elastic model of Ramberg–Osgood. By introducing microcrack models, the damage of the epoxy matrix under combined tensile and shear loading is taken into account. The cell boundaries of the micromodel are used to locate microscopic cracks deterministically. Interface models for the representation of damage in the matrix phase as well as for the weakening of the fiber–matrix-bond are used. This approach circumvents the need for the regularization, as it would be necessary for continuum damage models with softening characteristics. Hence, the micromodel is numerically stable and convergent. The GMC allows to obtain the consistently linearized constitutive tensor in the case of nonlinear material behavior in a simple and straight forward manner which is easily implemented in comparison to micromodels based on the finite element technique. The damage evolution on the microscale manifests itself macroscopically in the degradation of the homogenized stiffnesses.     

Localized deformation and fracture of polycrystals at mesolevel

Recent experiments have shown that shear band formation and rotation of structural elements at the mesolevel are fundamental to the development of plastic deformation and fracture of solids. Attention should be focused on a mesovolume of deformed material because the local stress and strain differ from those averaged at the macroscale. The discrete nature of the microshears and restricted deformation of the mesofragments should be accounted for. Rotation of the different mesofragments being parts of a grain, grains, grain conglomerates, etc., plays an important role in plasticity. Moreover, knowledge of the local parameters is needed for developing plasticity theories and fracture criteria. Models have been proposed within the framework of the physical mesomechanics. They take into account structural elements of different scales for simulating shear band nucleation and propagation in addition to mesofragment rotations. Calculations have been made for different mesovolumes under dynamic loading. In this work, a new criterion of plasticity is considered at the mesolevel. It accounts for the nucleation of plastic shears at the surfaces and interaction of structural elements. The numerical technique combines both the continuum mechanics approach and discrete cellular automata method.     

大规模颗粒系统的精确缩尺和粗粒化离散元方法

计算效率是制约工程尺度大规模颗粒系统离散元计算发展的重要因素,现有的粗粒化处理方法局限于特定应用并且缺少一般的理论依据。本文采用量纲分析方法,描述了在精确缩尺系统中各物理量应当满足的缩放定律;通过在粗粒化系统和原始系统的代表性体积单元之间建立质量、动量和能量的近似守恒关系,采用多尺度的描述方法得到了粗粒化系统与原始系统之间宏观和细观两种不同尺度的缩放关系,即双尺度粗粒化模型;精确缩尺系统中得到的缩放定律及离散元接触模型处理方法,完全适用于粗粒化系统中细观颗粒层面相关物理量的缩放,通过筒仓侧壁压力和休止角两个算例对精确缩尺模型在粗粒化系统中的有效性进行了验证。     

Distribution-enhanced homogenization framework and model for heterogeneous elasto-plastic problems

Multi-scale computational models offer tractable means to simulate sufficiently large spatial domains comprised of heterogeneous materials by resolving material behavior at different scales and communicating across these scales. Within the framework of computational multi-scale analyses, hierarchical models enable unidirectional transfer of information from lower to higher scales, usually in the form of effective material properties. Determining explicit forms for the macroscale constitutive relations for complex microstructures and nonlinear processes generally requires numerical homogenization of the microscopic response. Conventional low-order homogenization uses results of simulations of representative microstructural domains to construct appropriate expressions for effective macroscale constitutive parameters written as a function of the microstructural characterization. This paper proposes an alternative novel approach, introduced as the distribution-enhanced homogenization framework or DEHF, in which the macroscale constitutive relations are formulated in a series expansion based on the microscale constitutive relations and moments of arbitrary order of the microscale field variables. The framework does not make any a priori assumption on the macroscale constitutive behavior being represented by a homogeneous effective medium theory. Instead, the evolution of macroscale variables is governed by the moments of microscale distributions of evolving field variables. This approach demonstrates excellent accuracy in representing the microscale fields through their distributions. An approximate characterization of the microscale heterogeneity is accounted for explicitly in the macroscale constitutive behavior. Increasing the order of this approximation results in increased fidelity of the macroscale approximation of the microscale constitutive behavior. By including higher-order moments of the microscale fields in the macroscale problem, micromechanical analyses do not require boundary conditions to ensure satisfaction of the original form of Hill's lemma. A few examples are presented in this paper, in which the macroscale DEHF model is shown to capture the microscale response of the material without re-parametrization of the microscale constitutive relations.     

Effective characteristics and stress concentrations in materials with self-similar microstructure

It is proposed to model materials with self-similar structure by a continuum sequence of continua of increasing scales each determined by its own size of the averaging volume element. The scaling is represented by power laws with the exponents determined by the microstructure, but not necessarily by the material fractal dimension. The scaling laws for tensors are shown to be always isotropic (the same exponent for all non-zero components) with the prefactors accounting for anisotropy. For materials with self-similar distributions of pores, cracks and rigid inclusions the scaling laws for elastic characteristics were determined using the differential self-consistent method. Stresses are defined in each continuum (and are measured in conventional units of stress) with the scaling law controlling the transition from one continuum to another, i.e. from one stress field to another. In the case of strong self-similarity the scaling exponent for the stress field is uniform, coincides with the one for the average (nominal) stress and is controlled by the sectional fractal dimension of the material. Within each continuum the stress concentrators––point force, dislocation, semi-infinite crack––produce conventional stress singularities. However, as the point of singularity is approached, the transition to finer continua is necessary, resulting, in some cases, in apparent non-conventional exponent of the stress increase.     

Computational nanoscale plasticity simulations using embedded atom potentials

In determining structure–property relations for plasticity at different size scales, it is desired to bridge concepts from the continuum to the atom. This raises many questions related to volume averaging, appropriate length scales of focus for an analysis, and postulates in continuum mechanics. In a preliminary effort to evaluate bridging size scales and continuum concepts with descritized phenomena, simple shear molecular dynamics simulations using the Embedded Atom Method (EAM) potentials were performed on single crystals. In order to help evaluate the continuum quantities related to the kinematic and thermodynamic force variables, finite element simulations (with different material models) and macroscale experiments were also performed. In this scoping study, various parametric effects on the stress state and kinematics have been quantified. The parameters included the following: crystal orientation (single slip, double slip, quadruple slip, octal slip), temperature (300 and 500 K), applied strain rate (10⁶–10¹² s⁻¹), specimen size (10 atoms to 2 μm), specimen aspect ratio size (1:8–8:1), deformation path (compression, tension, simple shear, and torsion), and material (nickel, aluminum, and copper). Although many conclusions can be drawn from this work, which has provided fodder for more studies, several major conclusions can be drawn.

• The yield stress is a function of a size scale parameter (volume-per-surface area) that was determined from atomistic simulations coupled with experiments. As the size decreases, the yield stress increases.

• Although the thermodynamic force (stress) varies at different size scales, the kinematics of deformation appears to be very similar based on atomistic simulations, finite element simulations, and physical experiments.

Atomistic simulations, that inherently include extreme strain rates and size scales, give results that agree with the phenomenological attributes of plasticity observed in macroscale experiments. These include strain rate dependence of the flow stress into a rate independent regime; approximate Schmid type behavior; size scale dependence on the flow stress, and kinematic behavior of large deformation plasticity.     

Near-grazing dynamics of base excited cantilevers with nonlinear tip interactions

In this article, nonsmooth dynamics of impacting cantilevers at different scales is explored through a combination of analytical, numerical, and experimental efforts. For off-resonance and harmonic base excitations, period-doubling events close to grazing impacts are experimentally studied in a macroscale system and a microscale system. The macroscale test apparatus consists of a base excited aluminum cantilever with attractive and repulsive tip interactions. The attractive force is generated through a combination of magnets, one located at the cantilever structure??s tip and another attached to a high-resolution translatory stage. The repulsive forces are generated through impacts of the cantilever tip with the compliant material that covers the magnet on the translatory stage. The microscale system is an atomic force microscope cantilever operated in tapping mode. In this mode, this microcantilever experiences a long-range attractive van der Waals force and a repulsive force as the cantilever tip comes close to the sample. The qualitative changes observed in the experiments are further explored through numerical studies, assuming that the system response is dominated by the fundamental cantilever vibratory mode. In both the microscale and macroscale cases, contact is modeled by using a quadratic repulsive force. A reduced-order model, which is developed on the basis of a single mode approximation, is employed to understand the period-doubling phenomenon experimentally observed close to grazing in both the macroscale and microscale systems. The associated near-grazing dynamics is examined by carrying out local analyses with Poincaré map constructions to show that the observed period-doubling events are possible for the considered nonlinear tip interactions. In the corresponding experiments, the stability of the observed grazing periodic orbits has been assessed by constructing the Jacobian matrix from the experimentally obtained Poincaré map. The present study also sheds light on the use of macroscale systems to understand near-grazing dynamics in microscale systems.     

Dynamic fracture instabilities in brittle crystals generated by thermal phonon emission: Experiments and atomistic calculations

Dynamic cleavage fracture experiments of brittle single crystal silicon revealed several length scales of surface and path instabilities: macroscale path selection, mesoscale crack deflection, and nanoscale surface ridges. These phenomena cannot be predicted or explained by any of the continuum mechanics based equations of motion of dynamic cracks, as presumably critical energy dissipation mechanisms are not fully accounted for in the theories. Experimentally measured maximum crack speed, always lower than the theoretical limit, is another phenomenon that is as yet not well understood.We suggest that these phenomena depend on velocity dependent and anisotropic material property that resists crack propagation. The basic approach is that the bond breaking mechanisms during dynamic crack propagation vibrate the atoms at the crack front to generate thermal phonon emission, or heat, which provides additional energy dissipation mechanisms. This energy dissipation mechanism is a material property that resists crack propagation. To evaluate this property, we combined the continuum based elastodynamic Freund equation of motion with molecular dynamics atomistic computer “experiments”.We analyzed the above experimental dynamic fracture instabilities in silicon with the obtained velocity dependent and anisotropic material property and show its importance in cleavage of brittle crystals.     

基于分子动力学模拟的多晶结构微观热-力耦合行为的计算

基于分子动力学模拟,建立了一套可用于表征微观下多晶结构热-力耦合行为的算法框架。该算法的要点是将连续模型和分子模拟耦合起来,并使守恒定律在微观连续模型和原子层次上都得到满足,与利用传统的连续介质力学建立晶界与晶粒的本构方程相比,本模型中的连续流是通过原子模型准确计算得到的,从而避免了使用经验的本构方程。     

High frequency homogenization for structural mechanics

We consider a net created from elastic strings as a model structure to investigate the propagation of waves through semi-discrete media. We are particularly interested in the development of continuum models, valid at high frequencies, when the wavelength and each cell of the net are of similar order. Net structures are chosen as these form a general two-dimensional example, encapsulating the essential physics involved in the two-dimensional excitation of a lattice structure whilst retaining the simplicity of dealing with elastic strings.Homogenization techniques are developed here for wavelengths commensurate with the cellular scale. Unlike previous theories, these techniques are not limited to low frequency or static regimes, and lead to effective continuum equations valid on a macroscale with the details of the cellular structure encapsulated only through integrated quantities. The asymptotic procedure is based upon a two-scale approach and the physical observation that there are frequencies that give standing waves, periodic with the period or double-period of the cell. A specific example of a net created by a lattice of elastic strings is constructed, the theory is general and not reliant upon the net being infinite, none the less the infinite net is a useful special case for which Bloch theory can be applied. This special case is explored in detail allowing for verification of the theory, and highlights the importance of degenerate cases; the specific example of a square net is treated in detail. An additional illustration of the versatility of the method is the response to point forcing which provides a stringent test of the homogenized equations; an exact Green's function for the net is deduced and compared to the asymptotics.     

Multiscale constitutive modeling and numerical simulation of fabric material

A multiscale model for a fabric material is introduced. The model is based on the assumption that on the macroscale the fabric behaves as a continuum membrane, while on the microscale the properties of the microstructure are accounted for by a constitutive law derived by modeling a pair of overlapping crimped yarns as extensible elasticae. A two-scale finite element method is devised to solve selected boundary-value problems.     

Mesofracture mechanics: a necessary link

Classical fracture mechanics is based on the premise that small scale features could be averaged to give a larger scale property such that the assumption of material homogeneity would hold. Involvement of the material microstructure, however, necessitates different characteristic lengths for describing different geometric features. Macroscopic parameters could not be freely exchanged with those at the microscopic scale level. Such a practice could cause misinterpretation of test data. Ambiguities arising from the lack of a more precise range of limitations for the definitions of physical parameters are discussed in connection with material length scales. Physical events overlooked between the macroscopic and microscopic scale could be the link that is needed to bridge the gap. The classical models for the creation of free surface for a liquid and solid are oversimplified. They consider only the translational motion of individual atoms. Movements of groups or clusters of molecules deserve attention. Multiscale cracking behavior also requires the distinction of material damage involving at least two different scales in a single simulation. In this connection, special attention should be given to the use of asymptotic solution in contrast to the full field solution when applying fracture criteria. The former may leave out detail features that would have otherwise been included by the latter. Illustrations are provided for predicting the crack initiation sites of piezoceramics. No definite conclusions can be drawn from the atomistic simulation models such as those used in molecular dynamics until the non-equilibrium boundary conditions can be better understood. The specification of strain rates and temperatures should be synchronized as the specimen size is reduced to microns. Many of the results obtained at the atomic scale should be first identified with those at the mesoscale before they are assumed to be connected with macroscopic observations. Hopefully, “mesofracture mechanics” could serve as the link to bring macrofracture mechanics closer to microfracture mechanics.     

Cotransport of Graphene Oxide Nanoparticles and Kaolinite Colloids in Porous Media

Optimising production from heterogeneous and anisotropic reservoirs challenges the modern hydrocarbon industry because such reservoirs exhibit extreme inter-well variability making them very hard to model. Reasonable reservoir models can be obtained using modern geostatistical techniques, but all of them rely on significant variability in the reservoir only occurring at a scale at or larger than the inter-well spacing. In this paper we take a different, generic approach. We have developed a method for constructing realistic synthetic heterogeneous and anisotropic reservoirs which can be made to represent the reservoir under test. The main physical properties of these synthetic reservoirs are distributed fractally. The models are fully controlled and reproducible and can be extended to model multiple facies reservoir types. This paper shows how the models can be constructed and how they have been tested. Reservoir simulation results of a number of generated 3-D heterogeneous and anisotropic models show that heterogeneity, in terms of only the geometric distribution of reservoir properties, has a little effect on oil production from high and moderate quality reservoirs. However, if the effect of heterogeneity on capillary pressure is taken into account, the effect becomes striking, where varying the heterogeneity of reservoirs properties can lead to a 70 % change in the predicted oil production rate and a significant early shift of water breakthrough time. Hence, it is the heterogeneity consequences that are really substantial if not taken into account. These are very significant uncertainties for a hydrocarbon company if the heterogeneity of their reservoir is not well defined.