Nonlinear waves in diatomic crystals

A possible improvement of a continuum model for diatomic crystals is examined using continuum limit of a discrete diatomic model. For this purpose, various discrete models of diatomic lattice are compared at the linearized and weakly nonlinear levels. The suitable numbering of the atoms in the lattice is found which is better adopted for continualization than the familiar pair numbering introducing two sub-lattices. The coupled governing partial nonlinear differential equations for longitudinal strain and relative distance between the atoms are obtained in the continuum limit that allows us to describe localization of the strains due to the presence of the atoms of two kinds. It is found, that the equations obtained possess two kinds of localized wave solutions, one related to the acoustical branch and the other one related to the optical branch.     

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.     

Long-range cohesive interactions of non-local continuum faced by fractional calculus

A non-local continuum model including long-range forces between non-adjacent volume elements has been studied in this paper. The proposed continuum model has been obtained as limit case of two fully equivalent mechanical models: (i) A volume element model including contact forces between adjacent volumes as well as long-range interactions, distance decaying, between non-adjacent elements. (ii) A discrete point-spring model with local springs between adjacent points and non-local springs with distance-decaying stiffness connecting non-adjacent points. Under the assumption of fractional distance-decaying interactions between non-adjacent elements a fractional differential equation involving Marchaud-type fractional derivatives has been obtained for unbounded domains. It is shown that for unbounded domains the two mechanical models revert to Lazopoulos and Eringen model with fractional distance-decaying functions. It has also been shown that for a confined bar, the stress–strain relation is substantially different from that obtained simply using the truncated Marchaud derivatives since a double integral instead of convolution integral appears. Moreover, in the analysis of bounded domains, the governing equations turn out to an integro-differential equation including only the integral part of Marchaud fractional derivatives on finite interval. The mechanical boundary condition for the proposed model has been introduced consistently on the basis of mechanical considerations, and the constitutive law of the proposed continuum model has been reported by mathematical induction. Several numerical applications have been reported to show, verify and assess the concepts listed in this paper.     

Higher-order continua derived from discrete media: continualisation aspects and boundary conditions

In this paper, the derivation of higher-order continuum models from a discrete medium is addressed, with the following aims: (i) for a given discrete model and a given coupling of discrete and continuum degrees of freedom, the continuum should be defined uniquely, (ii) the continuum is isotropic, and (iii) boundary conditions are derived consistently with the energy functional and the equations of motion of the continuum. Firstly, a comparison is made between two continualisation methods, namely based on the equations of motion and on the energy functional. They are shown to give identical results. Secondly, the issue of isotropy is addressed. A new approach is developed in which two, rather than one, layers of neighbouring particles are considered. Finally, the formulation and interpretation of boundary conditions is treated. By means of the Hamilton–Ostrogradsky principle, boundary conditions are derived that are consistent with the energy functional and the equations of motion. A relation between standard stresses and higher-order stresses is derived and used to make an interpretation of the higher-order stresses. An additional result of this study is the non-uniqueness of the higher-order contributions to the energy.     

Comparison of kinetic and continuum approaches for simulation of shock wave/boundary layer interaction

The present paper, which is a collaboration between three different research groups, analyzes the efficiency of various numerical approaches to describe the complex problem of shock wave/boundary layer interaction. Computations were carried out based on a kinetic approach (Direct Simulation Monte Carlo method) and on two continuum approaches (Navier-Stokes equations and quasigasdynamic equations), which are validated by comparison with experimental results obtained in the R5Ch blowdown Hypersonic Wind Tunnel in ONERA. The influence of the slip boundary conditions for two continuum approaches are also studied. The results obtained by all models display the good prediction of the main structure of the flow and the levels of the flux coefficients are very close to those measured. The implementation of the slip boundary condition for the continuum approaches improves the agreement with the experimental data. Received 12 July 2001 / Accepted 24 May 2002 /Published online 4 December 2002 Correspondence to: D. Zeitoun (e-mail: David.Zeitoun@polytech.univ-mrs.fr) An abridged version of this paper was presented at the 23rd Int. Symposium on Shock Waves at Fort Worth, Texas, from July 22 to 27, 2001     

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。     

Multiscale plasticity modeling: coupled atomistics and discrete dislocation mechanics

A computational method (CADD) is presented whereby a continuum region containing dislocation defects is coupled to a fully atomistic region. The model is related to previous hybrid models in which continuum finite elements are coupled to a fully atomistic region, with two key advantages: the ability to accomodate discrete dislocations in the continuum region and an algorithm for automatically detecting dislocations as they move from the atomistic region to the continuum region and then correctly “converting” the atomistic dislocations into discrete dislocations, or vice-versa. The resulting CADD model allows for the study of 2d problems involving large numbers of defects where the system size is too big for fully atomistic simulation, and improves upon existing discrete dislocation techniques by preserving accurate atomistic details of dislocation nucleation and other atomic scale phenomena. Applications to nanoindentation, atomic scale void growth under tensile stress, and fracture are used to validate and demonstrate the capabilities of the model.     

Finite deformation continuum model for single-walled carbon nanotubes

A continuum-based model for computing strain energies and estimating Young’s modulus of single-walled carbon nanotubes (SWCNTs) is developed by using an energy equivalence-based multi-scale approach. A SWCNT is viewed as a continuum hollow cylinder formed by rolling up a flat graphite sheet that is treated as an isotropic continuum plate. Kinematic analysis is performed on the continuum level, with the Hencky (true) strain and the Cauchy (true) stress being employed to account for finite deformations. Based on the equivalence of the strain energy and the molecular potential energy, a formula for calculating Young’s modulus of SWCNTs is derived. This formula, containing both the molecular and continuum scale parameters, directly links macroscopic responses of nanotubes to their molecular structures. Sample numerical results show that the predictions by the new model compare favorably with those by several existing continuum and molecular dynamics models.     

Equivalent mechanical properties of textile monolayers from discrete asymptotic homogenization

The determination of the effective mechanical moduli of textiles from mechanical measurements is usually difficult due to their discrete architecture, which makes micromechanical analyses a relevant alternative to access those properties. Micropolar continuum models describing the effective mechanical behavior of woven fabric monolayers are constructed from the homogenization of an identified repetitive pattern of the textile within a representative unit cell. The interwoven yarns within the textile are represented as a network of trusses connected by nodes at their crossover points. These trusses have extensional and bending rigidities to allow for yarn stretching and flexion, and a transverse shear deformation is additionally considered. Interactions between yarns at the crossover points are captured by beam segments connecting the nodes. The woven fabric is modeled after homogenization as an anisotropic planar continuum with two preferred material directions in the mean plane of the textile. Based on the developed methodology, the effective mechanical properties of plain weave and twill are evaluated, including their bending moduli and characteristic flexural lengths. A satisfactory agreement is obtained between the effective moduli obtained by homogenization and numerical values obtained by finite element simulations performed over periodic unit cells.     

Multi-scale micromorphic theory for hierarchical materials

For the design of materials, it is important to faithfully model macroscopic materials response together with mechanisms and interactions occurring at the microstructural scales. While brute-force modeling of all the details of the microstructure is too costly, many of the current homogenized continuum models suffer from their inability to capture the correct underlying deformation mechanisms—especially when localization and failure are concerned. To overcome this limitation, a multi-scale continuum theory is proposed so that kinematic variables representing the deformation at various scales are incorporated. The method of virtual power is then used to derive a system of coupled governing equations, each representing a particular scale and its interactions with the macro-scale. A constitutive relation is then introduced to preserve the underlying physics associated with each scale. The inelastic behavior is represented by multiple yield functions, each representing a particular scale of microstructure, but collectively coupled through the same set of internal variables. The theory is illustrated by two applications. First, a one-dimensional example of a three-scale material is presented. After the onset of softening, the model shows that the localization zone is distributed according to two distinct length scale determined by the model. Second, a two-scale continuum model is introduced for the failure of porous metals. By comparing the theory to a direct numerical simulation (DNS) of the microstructure for a specimen in tension, we show that the model capture the main physics, and at the same time, remains computationally affordable.     

Constitutive modeling of discontinuities by means of discrete and continuum approximations and damage models

In this paper the mathematical modeling of discontinuities using the discrete approximation and the continuum approximation with weak discontinuities is presented. First, the kinematics of discontinuities is discussed, then two constitutive models based on the continuum damage mechanics theory are developed. The first model is an isotropic damage model and is used in the discrete approximation. The second model is an anisotropic damage model and is used in the continuum approximation. These models are characterized for weighing the mode of failure in the failure criterion. An energy analysis is proposed to establish the equations that relate the parameters of both constitutive models; the fulfillment of the involved equations guarantee that both models are energetically equivalent. It is concluded that the proposed models are suitable to reproduce the constitutive behavior of discontinuities.     

Simulation of particle/fluid flows in vertical circular pipes

A two fluid continuum model is applied to the simulation of steady fully developed particle/fluid flow in a vertical circular pipe. Both closed form and numerical solutions are obtained to the associated governing equations. These solutions are compared to the predictions of another two fluid continuum model. These comparisons are used to illustrate the differences in the predictions of two widely used models, even in the fundamental problem of steady flow in a circular pipe.     

Continuum dynamics of the formation,migration and dissociation of self-locked dislocation structures on parallel slip planes

In continuum models of dislocations, proper formulations of short-range elastic interactions of dislocations are crucial for capturing various types of dislocation patterns formed in crystalline materials. In this article, the continuum dynamics of straight dislocations distributed on two parallel slip planes is modelled through upscaling the underlying discrete dislocation dynamics. Two continuum velocity field quantities are introduced to facilitate the discrete-to-continuum transition. The first one is the local migration velocity of dislocation ensembles which is found fully independent of the short-range dislocation correlations. The second one is the decoupling velocity of dislocation pairs controlled by a threshold stress value, which is proposed to be the effective flow stress for single slip systems. Compared to the almost ubiquitously adopted Taylor relationship, the derived flow stress formula exhibits two features that are more consistent with the underlying discrete dislocation dynamics: (i) the flow stress increases with the in-plane component of the dislocation density only up to a certain value, hence the derived formula admits a minimum inter-dislocation distance within slip planes; (ii) the flow stress smoothly transits to zero when all dislocations become geometrically necessary dislocations. A regime under which inhomogeneities in dislocation density grow is identified, and is further validated through comparison with discrete dislocation dynamical simulation results. Based on the findings in this article and in our previous works, a general strategy for incorporating short-range dislocation correlations into continuum models of dislocations is proposed.     

裂隙岩体中非饱和渗流与运移的概念模型及数值模拟

探讨了裂隙岩体中非饱和地下水渗流与溶质运移的几种概念模型的构造及数值模拟问题 ,如裂隙网络模型、连续体模型、等效连续体模型、双孔隙度 (单渗透率 )模型、双渗透率模型、多组份连续体模型等。在裂隙岩体中 ,非饱和地下水的渗流可能只局限于岩体中的岩石组份、或裂隙网络 ,也可能在裂隙和岩石中同时发生 ;对前一种情形只需考虑单一连续体中的流动 ,而后一种情况则需要包括地下水在岩石和裂隙之间的交换。岩体中的裂隙网络往往是溶质运移的主要通道 ;但当溶质在裂隙与岩石之间的渗透和扩散是重要的运移机制时 ,就需要考虑岩石与裂隙界面处的溶质交换。为了模拟岩石与裂隙之间地下水和溶质的交换 ,就需要了解岩石与裂隙之间相互作用的模式和范围 ,使得这类问题的概念模型较单一连续体模型多了一层不确定性、其数值模拟也变得更为困难。因为在实际问题中不易、甚至根本不能判别非饱和渗流的实际形态 ,具体采用哪种模型主要取决于分析的目的和对现场数据的掌握程度。不论哪种模型都会受到模型及参数不确定性的影响 ,因此必须考虑与其他辅助模型的比较.     

Multiresolution modeling of ductile reinforced brittle composites

Tungsten carbide-cobalt (WC-Co) is an important ductile reinforced brittle composite used in a range of important applications. The relationship between microstructure and mechanical properties of WC-Co is truly multiscale; micromechanical processes interact at different scales, resulting in permanent plastic deformation, damage accumulation and final failure of the composite. The goal of the current paper is to develop a continuum-based model, which captures the progressively finer scales of strain localization observed in WC-Co composites during plastic deformation and failure. This is achieved via a set of multiresolution governing equations; a microstress is introduced at each scale of strain localization, which represents the resistance to inhomogeneous strain localization at that scale. The extra constitutive models associated with these microstresses can be elucidated from the average response of separate computational cell models of a representative microstructure. The final multiresolution continuum model is capable of capturing the important length scales of deformation during the plastic stage of deformation without resorting to modeling microstructural scale features directly. The result is a more realistic continuum model; in particular the fracture toughness prediction is more physical when these length scales are incorporated compared to a conventional continuum approach.