Design of microstructure-sensitive properties in elasto-viscoplastic polycrystals using multi-scale homogenization

Evolution of properties during processing of materials depends on the underlying material microstructure. A finite element homogenization approach is presented for calculating the evolution of macro-scale properties during processing of microstructures. A mathematically rigorous sensitivity analysis of homogenization is presented that is used to identify optimal forging rates in processes that would lead to a desired microstructure response. Macro-scale parameters such as forging rates are linked with microstructure deformation using boundary conditions drawn from the theory of multi-scale homogenization. Homogenized stresses at the macro-scale are obtained through volume-averaging laws. A constitutive framework for thermo-elastic–viscoplastic response of single crystals is utilized along with a fully-implicit Lagrangian finite element algorithm for modelling microstructure evolution. The continuum sensitivity method (CSM) used for designing processes involves differentiation of the governing field equations of homogenization with respect to the processing parameters and development of the weak forms for the corresponding sensitivity equations that are solved using finite element analysis. The sensitivity of the deformation field within the microstructure is exactly defined and an averaging principle is developed to compute the sensitivity of homogenized stresses at the macro-scale due to perturbations in the process parameters. Computed sensitivities are used within a gradient-based optimization framework for controlling the response of the microstructure. Development of texture and stress–strain response in 2D and 3D FCC aluminum polycrystalline aggregates using the homogenization algorithm is compared with both Taylor-based simulations and published experimental results. Processing parameters that would lead to a desired equivalent stress–strain curve in a sample poly-crystalline microstructure are identified for single and two-stage loading using the design algorithm.     

Method of homogenization applied to dispersion in porous media

The theory of homogenization which is a rigorous method of averaging by multiple scale expansions, is applied here to the transport of a solute in a porous medium. The main assumption is that the matrix has a periodic pore structure on the local scale. Starting from the pores with the Navier-Stokes equations for the fluid motion and the usual convective-diffusion equation for the solute, we give an alternative derivation of the three-dimensional macroscale dispersion tensor for solute concentration. The original result was first found by Brenner by extending Brownian motion theory. The method of homogenization is an expedient approach based on conventional continuum equations and the technique of multiple-scale expansions, and can be extended to more complex media involving three or more contrasting scales with periodicity in every but the largest scale.     

A Lagrangian-based continuum homogenization approach applicable to molecular dynamics simulations

The continuum notions of effective mechanical quantities as well as the conditions that give meaningful deformation processes for homogenization problems with large deformations are reviewed. A continuum homogenization model is presented and recast as a Lagrangian-based approach for heterogeneous media that allows for an extension to discrete systems simulated via molecular dynamics (MD). A novel constitutive relation for the effective stress is derived so that the proposed Lagrangian-based approach can be used for the determination of the “stress–deformation” behavior of particle systems. The paper is concluded with a careful comparison between the proposed method and the Parrinello–Rahman approach to the determination of the “stress–deformation” behavior for MD systems. When compared with the Parrinello–Rahman method, the proposed approach clearly delineates under what conditions the Parrinello–Rahman scheme is valid.     

Cosserat modeling of cellular solidsModélisation des solides cellulaires selon Cosserat

Cellular solids inherit their macroscopic mechanical properties directly from the cellular microstructure. However, the characteristic material length scale is often not small compared to macroscopic dimensions, which limits the applicability of classical continuum-type constitutive models. Cosserat theory, however, offers a continuum framework that naturally features a length scale related to rotation gradients. In this paper a homogenization procedure is proposed that enables the derivation of macroscopic Cosserat constitutive equations based on the underlying microstructural morphology and material behavior. To cite this article: P.R. Onck, C. R. Mecanique 330 (2002) 717–722.     

Multiscale Model for Assessing Effect of Bacterial Growth on Intrinsic Permeability of Soil: Model Description

A multiscale model is proposed for assessing the impact of bacterial growth attached to soil particles on intrinsic permeability of soil. The model combines two modules. One of the modules solves the equations describing multiphase reaction–diffusion–transport model at the macroscopic [Representative Elementary Volume (REV)] scale, augmented with an equation for attached biomass growth. This module is used as an upscaling environment. The other module in the coupling set is a cellular automaton (CA) model for bacterial growth attached to soil particles. The coupling is achieved by having the CA module model bacterial growth at the pore level and integrating the result to provide information at the REV level. The details of the two modules, the links between them and an algorithm for simulation using the coupled model are described. The two modules are designed to work alternately till the end of a simulation period. The continuum module (reaction–diffusion–transport augmented with attached biomass growth equation) calculates the change in attached biomass. This is followed by the determination of a change in the states of cells in the CA module. Any change in the states necessitates a recalculation of permeability values to be used for the next time step of the continuum module. A companion paper gives results on using this coupled model to simulate a column experiment.     

Multiphase approach as a generalized homogenization procedure for modelling the macroscopic behaviour of soils reinforced by linear inclusions

This paper examines the possibility of applying a homogenization procedure to soils reinforced by linear inclusions, regarded as elastic periodic composites for which scale effects have to be considered, as shown by the preliminary numerical analysis of two illustrative problems. A so-called multiphase model is developed for this purpose, aimed at improving the classical homogenization method on two decisive points. First, by modelling the reinforced soil at the macroscopic scale as the superposition of two mutually interacting continuous phases, describing the soil and the reinforcement network, respectively. Second, by assuming that the reinforcements display a shear and flexural behaviour, in addition to the axial one, so that the corresponding phase may be described as a micropolar continuum. Its is shown that such a multiphase approach can be interpreted as an extension of the homogenization procedure, making it thus possible to capture the previously mentioned scale effects, provided that the constitutive parameters of the model can be properly identified from the reinforced soil characteristics.     

Quantitative Stochastic Homogenization of Elliptic Equations in Nondivergence Form

We introduce a new method for studying stochastic homogenization of elliptic equations in nondivergence form. The main application is an algebraic error estimate, asserting that deviations from the homogenized limit are at most proportional to a power of the microscopic length scale, assuming a finite range of dependence. The results are new even for linear equations. The arguments rely on a new geometric quantity which is controlled in part by adapting elements of the regularity theory for the Monge–Ampère equation.     

Homogenization of interlocking masonry structures using a generalized differential expansion technique

In this paper a micromorphic continuum is derived for the homogenization of masonry structures with interlocking blocks. This is done by constructing a continuum which maps exactly the kinematics of the corresponding discrete masonry structure and has the same internal and kinetic energy for any ‘virtual’ translational- and rotational-field. The obtained continuum is an anisotropic micromorphic continuum of second order. The enriched kinematics of micromorphic continua allows to model microelement systems undergoing both translations and rotations. The homogenization technique applied here excludes averaging and keeps all the necessary information of the discrete structure. Therefore, all the dispersion curves of the discrete system are reproduced in the continuum model.     

Computational multiscale methods for granular materials

The fine-scale heterogeneity of granular material is characterized by its polydisperse microstructure with randomness and no periodicity. To predict the mechanical response of the material as the microstructure evolves, it is demonstrated to develop computational multiscale methods using discrete particle assembly-Cosserat continuum modeling in micro- and macro- scales, respectively. The computational homogenization method and the bridge scale method along the concurrent scale linking approach are briefly introduced. Based on the weak form of the Hu-Washizu variational principle, the mixed finite element procedure of gradient Cosserat continuum in the frame of the second-order homogenization scheme is developed. The meso-mechanically informed anisotropic damage of effective Cosserat continuum is characterized and identified and the microscopic mechanisms of macroscopic damage phenomenon are revealed.     

Coupled Navier–Stokes—Molecular dynamics simulations using a multi‐physics flow simulation framework

Simulation of nano‐scale channel flows using a coupled Navier–Stokes/Molecular Dynamics (MD) method is presented. The flow cases serve as examples of the application of a multi‐physics computational framework put forward in this work. The framework employs a set of (partially) overlapping sub‐domains in which different levels of physical modelling are used to describe the flow. This way, numerical simulations based on the Navier–Stokes equations can be extended to flows in which the continuum and/or Newtonian flow assumptions break down in regions of the domain, by locally increasing the level of detail in the model. Then, the use of multiple levels of physical modelling can reduce the overall computational cost for a given level of fidelity. The present work describes the structure of a parallel computational framework for such simulations, including details of a Navier–Stokes/MD coupling, the convergence behaviour of coupled simulations as well as the parallel implementation. For the cases considered here, micro‐scale MD problems are constructed to provide viscous stresses for the Navier–Stokes equations. The first problem is the planar Poiseuille flow, for which the viscous fluxes on each cell face in the finite‐volume discretization are evaluated using MD. The second example deals with fully developed three‐dimensional channel flow, with molecular level modelling of the shear stresses in a group of cells in the domain corners. An important aspect in using shear stresses evaluated with MD in Navier–Stokes simulations is the scatter in the data due to the sampling of a finite ensemble over a limited interval. In the coupled simulations, this prevents the convergence of the system in terms of the reduction of the norm of the residual vector of the finite‐volume discretization of the macro‐domain. Solutions to this problem are discussed in the present work, along with an analysis of the effect of number of realizations and sample duration. The averaging of the apparent viscosity for each cell face, i.e. the ratio of the shear stress predicted from MD and the imposed velocity gradient, over a number of macro‐scale time steps is shown to be a simple but effective method to reach a good level of convergence of the coupled system. Finally, the parallel efficiency of the developed method is demonstrated. Copyright © 2009 John Wiley & Sons, Ltd.     

The relation between a microscopic threshold-force model and macroscopic models of adhesion

This paper continues our recent work on the relationship between discrete contact interactions at the microscopic scale and continuum contact interactions at the macroscopic scale(Hulikal et al., J. Mech. Phys. Solids 76,144–161, 2015). The focus of this work is on adhesion. We show that a collection of a large number of discrete elements governed by a threshold-force based model at the microscopic scale collectively gives rise to continuum fracture mechanics at the macroscopic scale. A key step is the introduction of an efficient numerical method that enables the computation of a large number of discrete contacts. Finally,while this work focuses on scaling laws, the methodology introduced in this paper can also be used to study roughsurface adhesion.     

Modeling of properties and motions of an inhomogeneous one-dimensional continuum of a complicated Cosserat-type microstructure

We consider an approach to modeling the properties of the one-dimensional Cosserat continuum [1] by using the mechanical modeling method proposed by Il’yushin in [2] and applied in [3]. In this method, elements (blocks, cells) of special form are used to develop a discrete model of the structure so that the average properties of the model reproduced the properties of the continuum under study. The rigged rod model, which is an elastic structure in the form of a thin rod with massive inclusions (pulleys) fixed by elastic hinges on its elastic line and connected by elastic belt transmissions, is taken to be the original discrete model of the Cosserat continuum. The complete system of equations describing the mechanical properties and the dynamical equilibrium of the rigged rod in arbitrary plane motions is derived. These equations are averaged in the case of a sufficiently smooth variation in the parameters of motion along the rod (the long-wave approximation). It was found that the average equations exactly coincide with the equations for the one-dimensional Cosserat medium [1] and, in some specific cases, with the classical equations of motion of an elastic rod [4–6]. We study the plane motions of the one-dimensional continuum model thus constructed. The equations characterizing the continuum properties and motions are linearized by using several assumptions that the kinematic parameters are small. We solve the problem of natural vibrations with homogeneous boundary conditions and establish that each value of the parameter distinguishing the natural vibration modes is associated with exactly two distinct vibration mode shapes (in the same mode), each of which has its own frequency value.     

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.     

Multiple spatial and temporal scales method for numerical simulation of non-classical heat conduction problems: one dimensional case

A multiple spatial and temporal scales method is studied to simulate numerically the phenomenon of non-Fourier heat conduction in periodic heterogeneous materials. The model developed is based on the higher-order homogenization theory with multiple spatial and temporal scales in one dimensional case. The amplified spatial scale and the reduced temporal scale are introduced respectively to account for the fluctuations of non-Fourier heat conduction due to material heterogeneity and non-local effect of the homogenized solution. By separating the governing equations into various scales, the different orders of homogenized non-Fourier heat conduction equations are obtained. The reduced time dependence is thus eliminated and the fourth-order governing differential equations are derived. To avoid the necessity of C¹ continuous finite element implementation, a C⁰ continuous mixed finite element approximation scheme is put forward. Numerical results are shown to demonstrate the efficiency and validity of the proposed method.     

Ideal nonsymmetric 4D-medium as a model of invertible dynamic thermoelasticity

The space-time continuum (4D-medium) is considered, and a generalized model of reversible dynamic thermoelasticity is constructed as a theory of elasticity of an ideal (defect-free) nonsymmetric 4D-medium that is transversally-isotropic with respect to the time coordinate. The definitions of stresses and strains for the space-time continuum are introduced. The constitutive equations of the medium model relating the components of nonsymmetric stress and distortion 4D-tensors are stated. Physical interpretations of all tensor components of the thermomechanical properties are given. The Lagrangian of the generalized model of coupled dynamic thermoelasticity is presented, and the Euler equations are analyzed. It is shown that the three Euler equations are generalized equations of motion of the dynamic classical thermoelasticity, and the last, fourth, equation is a generalized heat equation which allows one to predict the wave properties of heat. An energy-consistent version of thermoelasticity is constructed where the Duhamel-Neumann and Maxwell-Cattaneo laws (a nonclassical generalization of the Fourier law for the heat flow) are direct consequences of the constitutive equations.     

Non‐intrusive reduced‐order modelling of the Navier–Stokes equations based on RBF interpolation

We present a new non‐intrusive model reduction method for the Navier–Stokes equations. The method replaces the traditional approach of projecting the equations onto the reduced space with a radial basis function (RBF) multi‐dimensional interpolation. The main point of this method is to construct a number of multi‐dimensional interpolation functions using the RBF scatter multi‐dimensional interpolation method. The interpolation functions are used to calculate POD coefficients at each time step from POD coefficients at earlier time steps. The advantage of this method is that it does not require modifications to the source code (which would otherwise be very cumbersome), as it is independent of the governing equations of the system. Another advantage of this method is that it avoids the stability problem of POD/Galerkin. The novelty of this work lies in the application of RBF interpolation and POD to construct the reduced‐order model for the Navier–Stokes equations. Another novelty is the verification and validation of numerical examples (a lock exchange problem and a flow past a cylinder problem) using unstructured adaptive finite element ocean model. The results obtained show that CPU times are reduced by several orders of magnitude whilst the accuracy is maintained in comparison with the corresponding high‐fidelity models. Copyright © 2015 John Wiley & Sons, Ltd.     

Simulation of the rarefied gas flow around a perpendicular disk

The present work contributes to define the domain of validity of two continuum approaches, based on Navier–Stokes (NS) and quasi gas-dynamic (QGD) equations, respectively. Results obtained using each method are compared with those obtained using a direct simulation Monte Carlo (DSMC) method considered as a reference. QGD equations differ from NS ones by the presence of additional dissipative terms. The present paper includes a brief presentation of QGD equations and DSMC procedures used here. The rarefied flow around a perpendicular disk has been considered for a freestream Mach number varying from 2 to 20, a Knudsen number equal to 0.1 and two levels of wall temperature.