基于界面层模型的双周期纳米夹杂复合材料反平面问题研究

利用复变函数方法并结合双准周期Riemann边值问题理论,获得了含双周期分布非均匀相（夹杂/界面层）的复合材料在远场均匀反平面应力下弹性场的全场解答．该解答可用于对纳米夹杂复合材料的应力进行分析,结合平均场理论也用于预测纳米夹杂复合材料的有效性能．计算结果表明：当夹杂尺度在纳米量级时,应力和有效反平面剪切模量具有明显的尺度依赖性,并且随着夹杂尺寸的增加,趋近于不考虑界面效应时的结果;界面层厚度和性能对应力和有效反平面剪切模量明显变化时所对应的夹杂尺度范围和趋近于无界面效应结果的快慢有显著影响;当界面厚度足够薄时,界面层模型可用于模拟零厚度界面情况．     

Evaluation of the effective elastic moduli of tetragonal fiber-reinforced composites based on Maxwell’s concept of equivalent inhomogeneity

Maxwell’s concept of an equivalent inhomogeneity is employed for evaluating the effective elastic properties of tetragonal, fiber-reinforced, unidirectional composites with isotropic phases. The microstructure induced anisotropic effective elastic properties of the material are obtained by comparing the far-field solutions for the problem of a finite cluster of isotropic, circular cylindrical fibers embedded in an infinite isotropic matrix with that for the problem of a single, tetragonal, circular cylindrical equivalent inhomogeneity embedded in the same isotropic matrix. The former solutions precisely account for the interactions between all fibers in the cluster and for their geometrical arrangement. The solutions to several example problems that involve periodic (square arrays) composites demonstrate that the approach adequately captures microstructure induced anisotropy of the materials and provides reasonably accurate estimates of their effective elastic properties.     

A screw dislocation near a circular nano-inhomogeneity in gradient elasticity

A screw dislocation outside an infinite cylindrical nano-inhomogeneity of circular cross section is considered within the isotropic theory of gradient elasticity. Fields of total displacements, elastic and plastic distortions, elastic strains and stresses are derived and analyzed in detail. In contrast with the case of classical elasticity, the gradient solutions are shown to possess no singularities at the dislocation line. Moreover, all stress components are continuous and smooth at the interface unlike the classical solution. As a result, the image force exerted on the dislocation due to the differences in elastic and gradient constants of the matrix and inhomogeneity, remains finite when the dislocation approaches the interface. The gradient solution demonstrates a non-classical size-effect in such a way that the stress level inside the inhomogeneity decreases with its size. The gradient and classical solutions coincide when the distances from the dislocation line and the interface exceed several atomic spacings.     

Elastic field of an isotropic matrix with a nanoscale elliptical inhomogeneity

In traditional continuum mechanics, the effect of surface energy is ignored as it is small compared to the bulk energy. For nanoscale materials and structures, however, the surface effects become significant due to the high surface/volume ratio. In this paper, two-dimensional elastic field of a nanoscale elliptical inhomogeneity embedded in an infinite matrix under arbitrary remote loading and a uniform eigenstrain in the inhomogeneity is investigated. The Gurtin–Murdoch surface/interface elasticity model is applied to take into account the surface/interface stress effects. By using the complex variable technique of Muskhelishvili, the analytic potential functions are obtained in the form of an infinite series. Selected numerical results are presented to study the size-dependency of the elastic field and the effects of surface elastic moduli and residual surface stress. It is found that the elastic field of an elliptic inhomogeneity under uniform eigenstrain is no longer uniform when the interfacial stress effects are taken into account.     

Atomistic/continuum simulation of interfacial fracture Part II: Atomistic/dislocation/continuum simulation

Coupled atomistic/dislocation/continuum simulation of interfacial fracture is performed in this paper. The model consists of a nanoscopic core made by atomistic assembly and a surrounding elastic continuum with discrete dislocations. Atomistic dislocations nucleate from the crack tip and move to the continuum layer where they glide according to the dislocation dynamics curve. An atoms/continuum averlapping belt is devised to facilitate the transition between the two scales. The continuum constraint on the atomic assembly is imposed through the mechanics atmosphere along the overlapping belt. Transmissions of mechanics parameters such as displacements, stresses, masses and momenta across the belt are realized. The present model allows us to explore interfacial fracture processes under different mode mixity. The effect of atomistic zigzag interface on the fracture process is revealed: it hinders dislocation emission from the crack tip, especially under high mode mixity. The project supported by the National Natural Science Foundation of China     

Dynamic interaction between a matrix crack and a circular inhomogeneity with a distinct interphase

This article provides a theoretical treatment of the dynamic interaction between a matrix crack and an arbitrarily located circular inhomogeneity with a distinct interphase under antiplane loading. The matrix⧹inhomogeneity interphase is characterized by a linear spring model. The theoretical formulations governing the steady state problem are based upon the use of integral transform techniques, Bessel function expansions and a Pseudo-incident wave technique. The closed form expression for the resulting stress intensity factor at the matrix crack is obtained by solving the appropriate singular integral equations using Chebyshev polynomials. Typical examples are provided to show the effect of the location of the inhomogeneity, the material combination and the interface property upon the dynamic stress intensity factor of the matrix crack.     

The influence of elastic constants on the shape of an inclusion

A continuum mechanics model is proposed to investigate coherent misfitting precipitates in a matrix material. This elasticity based method takes arbitrary anisotropic materials, eigenstrains and interface energies into account. The equilibrium shape of the precipitate is described in terms of Eshelby’s driving forces acting on the precipitate interface. According to this force, an efficient shape optimization technique is formulated to investigate the influence of various parameters such as particle size, elastic constants and inhomogeneity on the equilibrium morphology. Using stable equilibrium shapes, the macroscopical response of the composite is calculated and compared with some common approximation techniques. The numerical treatment is realised with the finite element method.     

Coupled quantum–continuum analysis of crack tip processes in aluminum

A concurrent multiscale method is presented that couples a quantum mechanically governed atomistic domain to a continuum domain. The approach is general in that it is applicable to a wide range of quantum and continuum material modeling methodologies. It also provides quantifiable and controllable coupling errors via a force-based-coupling strategy. The applications presented here utilize an atomistic region that is governed by Kohn–Sham density functional theory and a continuum region governed by linear elasticity with discrete dislocation capabilities. As a validation we compute the core structure of a screw dislocation in aluminum and compare to previously published results. Then we investigate two crack orientations in aluminum and predict the critical load at which crack propagation and crack tip dislocation nucleation occurs. We compute critical loads with both LDA and GGA exchange correlation functionals and compare our results to popular empirical potentials in the context of classical continuum models. Overall this work aims to lay a foundation for future quantum mechanics-based investigations of crack tip processes involving Al alloys and impurity elements.     

A new method for characterizing the interphase regions of carbon nanotube composites

The elastic properties of a carbon nanotube (CNT) reinforced composite are affected by many factors such as the CNT–matrix interphase. As such, mechanical analysis without sufficient consideration of these factors can give rise to incorrect predictions. Using single-walled carbon nanotube (SWCNT) reinforced Polyvinylchloride (PVC) as an example, this paper presents a new technique to characterize interphase regions. The representative volume element (RVE) of the SWCNT–PVC system is modeled as an assemblage of three phases, the equivalent solid fiber (ESF) mimicking the SWCNT under the van der Waals (vdW) forces, the dense interphase PVC of appropriate thickness and density, and the bulk PVC matrix. Two methods are proposed to extract the elastic properties of the ESF from the atomistic RVE and the CNT-cluster. Using atomistic simulations, the thickness and the average density of interphase matrix are determined and the elastic properties of amorphous interphase matrix are characterized as a function of density. The method is examined in a continuum-based three-phase model developed with the aid of molecular mechanics (MM) and the finite element (FE) method. The predictions of the continuum-based model show a good agreement with the atomistic results verifies that the interphase properties of amorphous matrix in CNT-composites could be approximated as a function of density. The results show that ignoring either the vdW interaction region or the interphase matrix layer can bring about misleading results, and that the effect of internal walls of multi-walled carbon nanotubes (MWCNTs) on the density and thickness of the dense interphase is negligible.     

An atomistically validated continuum model for strain relaxation and misfit dislocation formation

In this paper, molecular dynamics (MD) calculations have been used to examine the physics behind continuum models of misfit dislocation formation and to assess the limitations and consequences of approximations made within these models. Without compromising the physics of misfit dislocations below a surface, our MD calculations consider arrays of dislocation dipoles constituting a mirror imaged “surface”. This allows use of periodic boundary conditions to create a direct correspondence between atomistic and continuum representations of dislocations, which would be difficult to achieve with free surfaces. Additionally, by using long-time averages of system properties, we have essentially reduced the errors of atomistic simulations of large systems to “zero”. This enables us to deterministically compare atomistic and continuum calculations. Our work results in a robust approach that uses atomistic simulation to accurately calculate dislocation core radius and energy without the continuum boundary conditions typically assumed in the past, and the novel insight that continuum misfit dislocation models can be inaccurate when incorrect definitions of dislocation spacing and Burgers vector in lattice-mismatched systems are used. We show that when these insights are properly incorporated into the continuum model, the resulting energy density expression of the lattice-mismatched systems is essentially indistinguishable from the MD results.     

The effects of chirality and boundary conditions on the mechanical properties of single-walled carbon nanotubes

The effects of chirality and boundary conditions on the elastic properties and buckling behavior of single-walled carbon nanotubes are investigated using atomistic simulations. The influences of the tube length and diameter are also included. It is found that the elastic properties of carbon nanotubes at small deformations are insensitive to the tube chirality and boundary conditions during compression. However, for large deformations occurred upon both compression and bending, the tube buckling behavior is shown to be very sensitive to both tube chirality and boundary conditions. Therefore, while the popular continuum thin shell model can be successfully applied to describe nanotube elastic properties at small deformation such as the Young’s modulus, it cannot correctly account for the buckling behavior. These results may allow better evaluation of nanotube mechanical properties via appropriate atomistic simulations.     

Thermo-elastic properties of heterogeneous materials with imperfect interfaces: Generalized Levin's formula and Hill's connections

We study the thermo-elastic properties of heterogeneous materials containing spherical particles or cylindrical fibres. The interface between the matrix and second-phase inhomogeneity is imperfect with either the displacement or the stress experiencing a jump across it. We relate the effective coefficient of thermal expansion (CTE) to the effective elastic moduli and thereby generalize Levin's formula, and reveal two connections among the effective elastic moduli, thereby generalizing Hill's connections. In contrast to the classical results, the effective CTE in the presence of an imperfect interface is strongly dependent on the size of the inhomogeneity, besides the interface elastic and thermo-elastic properties. This size dependence has been accurately captured by simple scaling laws.     

Stress analysis of a wedge disclination dipole interacting with a circular nanoinhomogeneity

This paper investigates the interaction between a wedge disclination dipole and a circular nanoinhomogeneity embedded in an infinite matrix. The Gurtin–Murdoch surface/interface elasticity model is applied to account for the interface stress effect of the nanoinhomogeneity. A closed form solution for the stress fields inside the inhomogeneity and matrix is derived with the complex variable method of Muskhelishvili. The influences of the interfacial and bulk material properties as well as the geometric parameters on the material force of the wedge disclination dipole are systematically discussed. It is found that the interface stress effect may influence the material force of the wedge disclination dipole significantly.     

The effects of the interphase and strain gradients on the elasticity of layer by layer (LBL) polymer/clay nanocomposites

A synergistic stiffening effect observed in the elastic mechanical properties of LBL assembled polymer/clay nanocomposites is studied via two continuum mechanics approaches. The nanostructure of the representative volume element (RVE) includes an effective interphase layer that is assumed to be perfectly bonded to the particle and matrix phases. An inverse method to determine the effective thickness and stiffness of the interphase layer using finite element (FE) simulations and experimental data previously published in Kaushik et al. (2009), is first illustrated. Next, a size-dependent strain gradient Mori–Tanaka (M–T) model (SGMT) is developed by applying strain gradient elasticity to the classical M–T method. Both approaches are applied to LBL-assembled polyurethane–montmorillonite (PU–MTM) clay nanocomposites. Both two-dimensional (2D) and three-dimensional (3D) FE models used in the first approach are shown to be able to accurately predict the stiffness of the PU–MTM specimens with various volume fractions. The SGMT model also accurately predicts the experimentally observed increase in stiffness of the PU–MTM nanocomposite with increasing volume fraction of clay. An analogy between the strain gradient effect and the role of an interphase in accounting for the synergistic elastic stiffening in nanocomposites is provided.     

Anti-plane time-harmonic Green's functions for a circular inhomogeneity in piezoelectric medium with a spring- or membrane-type interface

The present work focuses on the two-dimensional anti-plane time-harmonic dynamic Green's functions for a circular inhomogeneity immersed in an infinite matrix with an imperfect interface, where both the inhomogeneity and matrix are assumed to be piezoelectric and transversely isotropic. Two types of imperfect interface, the spring-type interface with electromechanical coupling and the membrane-type interface, are considered. The former type is often used to model the electromechanical damage along the interface while the latter is largely employed to simulate surface/interface effect of nano-sized inhomogeneity. By using the Bessel function expansions, explicit solutions for the electromechanical fields induced by a time-harmonic anti-plane line force and line charge located in an unbounded matrix as well as the circular inhomogeneity are respectively derived. The present solutions can recover the anti-plane Green's functions for some special cases, such as the dynamic or quasi-static Green's functions of piezoelectricity with perfect interface as well as the dynamic or quasi-static Green's functions of pure elasticity with imperfect interface. For detailed discussions, selected analytical results are presented. Dependence of the electromechanical fields on circular frequency as well as interface properties is examined. The size effect related to interfacial imperfection is also discussed.     

Effective moduli for micropolar composite with interface effect

Size-dependence is well observed for metal matrix composites, however the classical micromechanical model fails to describe this phenomenon. There are two different ways to consider this size-dependency: the first approach is to include the nonlocal effect by idealizing the matrix material as a high order continuum (e.g., micropolar or strain gradient); the second is to take into account the interface effect. In this work, we combine these two approaches together by introducing the interface effect into a micropolar micromechanical model. The interface constitutive relations and the generalized Young–Laplace equation for micropolar material model are firstly presented. Then they are incorporated into the micropolar micromechanical model to predict the effective bulk and shear moduli of a fiber-reinforced composite. Two intrinsic length scales appear: one is related to the microstructure of the matrix material, the other comes from the interface effect. The size-dependent effective moduli due to the nonlocal effect and interface effect can be synchronized or desynchronized for nanosize fibers, depending on the nature of the interface. For the relatively large fiber size, the size-dependence is dominated by the nonlocal effect. As expected, when the fiber size tends to infinity, classical result can be recovered.     

Size-dependent effective thermoelastic properties of nanocomposites with spherically anisotropic phases

Composites made of semi-crystalline polymers and nanoparticles have a spherulitic microstructure which can be reasonably represented by a spherically anisotropic volume element. Due to the high surface-to-volume ratio of a nanoparticle, the particle-matrix interface stress, usually neglected in determining the effective elastic moduli of particle-reinforced composites, may have a non-negligible effect. To account for the latter in estimating the effective thermoelastic properties of a composite consisting of nanoparticles embedded in a semi-crystalline polymeric matrix, this work adopts a coherent interface model for the nanoparticle-matrix interface and proposes an extended version of the classical generalized-self consistent method. In particular, Eshelby's formulae widely used to calculate the elastic energy change of a homogeneous medium due to the introduction of an inhomogeneity are extended to the thermoelastic case. The nanoparticle size effect on the effective thermoelastic moduli of the composite are theoretically shown and numerically illustrated.     

Structural interfaces in linear elasticity. Part II: Effective properties and neutrality

The model of structural interfaces developed in Part I of this paper allows us to analytically attack and solve different problems of stress concentration and composites. In particular, (i) new formulae are given for effective properties of composite materials containing dilute suspensions of (randomly oriented) reinforced elliptical voids or inclusions; (ii) a new definition is proposed for inclusion neutrality (to account for the fact that the matrix is always ‘overstressed’, and thus non-neutral in a classical sense, at the contacts with the interfacial structure), which is shown to provide interesting stress optimality conditions. More generally, it is shown that the incorporation of an interfacial structure at the contact between two elastic solids exhibits properties that cannot be obtained using the more conventional approach of the zero-thickness, linear interface. For instance: contrary to the zero-thickness interface, both bulk and shear effective moduli can be optimized for a structural interface; effective properties higher that those possible with a perfect interface can be attained with a structural interface; and neutrality holds with a structural interface for a substantially broader range of parameters than for a zero-thickness interface.     

Edge dislocation interacting with an interfacial crack along a circular inhomogeneity

The elastic interaction of an edge dislocation, which is located either outside or inside a circular inhomogeneity, with an interfacial crack is dealt with. Using Riemann–Schwarz’s symmetry principle integrated with the analysis of singularity of the complex potentials, the closed form solutions for the elastic fields in the matrix and inhomogeneity regions are derived explicitly. The image force on the dislocation is then determined by using the Peach–Keohler formula. The influence of the crack geometry and material mismatch on the dislocation force is evaluated and discussed when the dislocation is located in the matrix. It is shown that the interfacial crack has significant effect on the equilibrium position of the edge dislocation near a circular interface. The results also reveal a strong dependency of the dislocation force on the mismatch of the shear moduli and Poisson’s ratios between the matrix and inhomogeneity.     

Effective mechanical properties of unidirectional composites in the presence of imperfect interface

In this paper, the equivalent inclusion method is implemented to estimate the effective mechanical properties of unidirectional composites in the presence of an imperfect interface. For this purpose, a representative volume element containing three constituents, a matrix, and interface layer, and a fiber component, is considered. A periodic eigenstrain defined in terms of Fourier series is then employed to homogenize non-dilute multi-phase composites. In order to take into account the interphase imperfection effects on mechanical properties of composites, a stiffness parameter in terms of a matrix and interphase elastic modulus is introduced. Consistency conditions are also modified accordingly in such a way that only the part of the fiber lateral stiffness is to be effective in estimating the equivalent composite mechanical properties. Employing the modified consistency equations together with the energy equivalence relation leads to a set of linear equations that are consequently used to estimate the average values of eigenstrain in non-homogeneous phases. It is shown that for composites with both soft and hard reinforcements, largest stiffness parameter that indicates complete fiber–matrix interfacial debonding causes the same equivalent lateral properties.