Closure method for spatially averaged dynamics of particle chains

We study the closure problem for continuum balance equations that model the mesoscale dynamics of large ODE systems. The underlying microscale model consists of classical Newton equations of particle dynamics. As a mesoscale model we use the balance equations for spatial averages obtained earlier by a number of authors: Murdoch and Bedeaux, Hardy, Noll and others. The momentum balance equation contains a flux (stress), which is given by an exact function of particle positions and velocities. We propose a method for approximating this function by a sequence of operators applied to the average density and momentum. The resulting approximate mesoscopic models are systems in closed form. The closed form property allows one to work directly with the mesoscale equations without the need to calculate the underlying particle trajectories, which is useful for the modeling and simulation of large particle systems. The proposed closure method utilizes the theory of ill-posed problems, in particular iterative regularization methods for solving first order linear integral equations. The closed form approximations are obtained in two steps. First, we use Landweber regularization to (approximately) reconstruct the interpolants of the relevant microscale quantities from the average density and momentum. Second, these reconstructions are substituted into the exact formulas for stress. The developed general theory is then applied to non-linear oscillator chains. We conduct a detailed study of the simplest zero-order approximation, and show numerically that it works well as long as the fluctuations of velocity are nearly constant.     

A finite element phase field model for relaxor ferroelectrics

A mechanically coupled phase field model is presented for the domain evolution and mesoscopic response of relaxor ferroelectrics. In the model the spontaneous polarization is treated as order parameter. The model is derived from thermodynamic analysis including the material force theory. Random field theory is adopted to take the disorder of relaxor ferroelectrics into account. Results show that the model is capable of reproducing relaxor features, such as domain miniaturization, small remnant polarization and large piezoelectric response. Dependence of these features on the random field strength is discussed. (© 2015 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Geometric Ergodicity for Piecewise Contracting Processes with Applications for Tropical Stochastic Lattice Models

Stochastic lattice models are increasingly prominent as a way to capture highly intermittent unresolved features of moist tropical convection in climate science and as continuum mesoscopic models in material science. Stochastic lattice models consist of suitably discretized continuum partial differential equations interacting with Markov jump processes at each lattice site with transition rates depending on the local value of the continuum equation; they are a special case of piecewise deterministic Markov processes but often have an infinite state space and unbounded transition rates. Here a general theorem on geometric ergodicity for piecewise deterministic contracting processes is developed with full generality to apply to stochastic lattice models. A highly nontrivial application to the stochastic skeleton model for the Madden‐Julian oscillation (Thual et al., 2013) is developed here where there is an infinite state space with unbounded and also degenerate transition rates. Geometric ergodicity for the stochastic skeleton model guarantees exponential convergence to a unique invariant measure that defines the statistical tropical climate of the model. Another application of the general framework is developed here for stochastic lattice models designed to capture intermittent fluctuation in the simplest tropical climate models. Other straightforward applications to models motivated by material science are mentioned briefly here. © 2016 Wiley Periodicals, Inc.     

Second‐neighbor interactions in classical field theories: invariance of the relative power and covariance

We propose a model‐building framework unifying those continuum models of condensed matter accounting for second‐neighbor interactions. A notion of material isomorphism justifies restrictions that we impose to changes in observers on the material manifold. In the presence of dissipation due to evolution of inhomogeneities, we extend the notion of relative power including hyperstresses and derive pertinent balance equations by exploiting an invariance axiom. The scheme presented here permits an extension of the multi‐field model‐building framework for complex materials to account at a gross scale for second‐neighbor microstructural interactions. Copyright © 2016 John Wiley & Sons, Ltd.     

A thermodynamically consistent model of shape-memory alloys

This contribution presents a non-isothermal mesoscopic model of single-crystalline shape-memory alloys within the framework of continuum mechanics. We briefly recall static mesoscopic modeling concepts as presented in e.g. [4, 5] and propose a thermomechanically consistent model featuring the heat equation and thermo-mechanical coupling. (© 2011 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Thermodynamically consistent mesoscopic model of the ferro/paramagnetic transition

A continuum evolutionary model for micromagnetics is presented that, beside the standard magnetic balance laws, includes thermomagnetic coupling. To allow conceptually efficient computer implementation, inspired by relaxation method of static minimization problems, our model is mesoscopic in the sense that possible fine spatial oscillations of the magnetization are modeled by means of Young measures. Existence of weak solutions is proved by backward Euler time discretization.     

On domain switching in deformable ferroelectrics, seen as continua with microstructure

We obtain a three-dimensional continuum model for deformable ferroelectric bodies in their polar phase characterized by a spontaneous polarization. This is accomplished by assuming the body as comprised of a continuum with vectorial microstructure: in each point of the body therefore a gross and a fine structure are superposed, the gross structure representing a non linear polarizable elastic body and the vectorial fine structure describing the spontaneous polarization.¶Among the distinctive features of ferroelectric materials, the most interesting is represented by the organization of spontaneous polarization into a domain structure, which minimizes electrostatic energy and which can be modified by the application of electric and deformation fields. This process, called "polarization reversal" or "domain switching", is associated with various hysteresis loops, the most typical being those between spontaneous polarization and electric field (dielectric hysteresis), and between strain and electric field ("butterfly" loop).¶From the balance laws of continua with vectorial microstructure and dissipation inequality we arrive at the evolution equation for the spontaneous polarization which allows for both inertial and dissipative terms and describes domain switching. We postulate a simple interaction mechanism between the spontaneous polarization and the pair electric field, deformation and arrive at, in the quasi-static case, to a minimization problem for a functional which reminds the micromagnetic energy of deformable ferromagnetics.¶For linearized kinematics we study, in the one-dimensional case, stable relative minimizers and give a simple justification for dielectric hysteresis and butterfly loops: under the hypothesis that the domain walls are sharp interfaces, the solutions we find explain the banded twin domains morphology which is typical of many ferroelectrics.     

Interaction of point defects in ferroelectrics -parameter identification and simulation

Ferroelectric materials are used in a wide field of applications, where they are exposed to a high number of mechanical and electrical load cycles. This involves degradation of the material and a decrease of the electromechanical coupling capability, which is usually called electric fatigue. The causes are assumed to be ionic and electronic charge carriers, which interact with each other, with microstructural elements in the bulk and with interfaces. Accumulation of defects can lead to degradation, mechanical damage and dissociation reactions, for more details see e.g. [3]. In order to get a better understanding of the defect accumulation processes, a model based on material forces is used in [6] to simulate the interaction of defects in periodic and in infinite cells. Applying thermodynamically reasonable kinetic laws, defect migration is simulated in a deterministic way in order to understand the general tendency of defect formations. The transversally isotropic material is modelled with linear electromechanical coupling. Here, the defect parameters used in the continuum model are obtained by fitting the results of molecular dynamics (MD) simulations to the continuous spatial fields. Transferring data from the atomic to the continuum level is a field of active research and no unique solution can be presented. On the atomic level, Coulomb–interaction causes a displacement field incompatible to an elastic solution. To address this difficulty, the volume change of a domain around the defect is used to determine defect parameters. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

From particle mechanics to microcontinuum theories

Microcontinuum theories enable the consideration of particle-based microstructures within a continuum mechanical framework. Several classes of microcontinua, such as the micromorphic, the micropolar, the microstrain or the microstrech formulation, have been successfully applied to engineering applications, although a clear physical determination and interpretation of the kinematical extensions and the resulting higher-order stresses within the formulation is frequently missing. In this regard, the present contribution focuses on establishing the physical link between discrete contact forces, stresses and deformation of particle-based microstructures and the characteristic stress states of microcontinuum theories. Representative Elementary Volumes (REVs) are therefore constructed on the mesoscale as ensembles of deformable particles from the mircoscale. Establishing the REV balance relations justifies the common generalisation of the angular momentum balance commonly applied in microcontinuum theories. It furthermore leads to the identification of the continuum stresses based on micro-quantities and enables the application of homogenisation techniques by exploitation of the equilibrium conditions of a REV. In order to investigate the hereby established link from the micro- to the macroscale, granular materials are simulated using the Discrete-Element Method (DEM). In particular, localisation phenomena in granulates, e. g. in biaxial compression tests or during ground-failure processes are studied. This implies the formulation of the contact between particles in an appropriate constitutive manner in accordance to the envisaged granular material behaviour, e. g. whether loose material, such as sand, or bonded multi-component material, such as polyurethan-sand compounds for metal casting applications are of interest. With the full solution of a particle-based initial-boundary-value problem, the homogenisation formalism is applied and enables the study of the extended continuum field quantities, essentially demonstrating the applicability of microcontinuum theories in the field of granular material. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A Navier–Stokes–Fourier system for incompressible fluids with temperature dependent material coefficients

We consider a complete thermodynamic model for unsteady flows of incompressible homogeneous Newtonian fluids in a fixed bounded three-dimensional domain. The model comprises evolutionary equations for the velocity, pressure and temperature fields that satisfy the balance of linear momentum and the balance of energy on any (measurable) subset of the domain, and is completed by the incompressibility constraint. Finding a solution in such a framework is tantamount to looking for a weak solution to the relevant equations of continuum physics. If in addition the entropy inequality is required to hold on any subset of the domain, the solution that fulfills all these requirements is called the suitable weak solution. In our setting, both the viscosity and the coefficient of the thermal conductivity are functions of the temperature. We deal with Navier’s slip boundary conditions for the velocity that yield a globally integrable pressure, and we consider zero heat flux across the boundary. For such a problem, we establish the large-data and long-time existence of weak as well as suitable weak solutions, extending thus Leray [J. Leray, Sur le mouvement d’un liquide visquex emplissant l’espace, Acta Math. 63 (1934) 193–248] and Caffarelli, Kohn and Nirenberg [L. Caffarelli, R. Kohn, L. Nirenberg, Partial regularity of suitable weak solutions of the Navier–Stokes equations, Comm. Pure Appl. Math. 35 (6) (1982) 771–831] results, that deal with the problem in a purely mechanical context, to the problem formulated in a fully thermodynamic setting.     

Macroscopic and mesoscopic modeling based on the concept of generalized stresses for cutting simulation

Based on the concept of generalized stresses proposed by GURTIN [2] and FOREST et al. [1] macro- and meso-scopic modelling are presented. For the macroscopic modelling we develop a multi-mechanism model for strain rate and temperature dependent asymmetric plastic material behavior accompanied by phase transformation with consideration of the trip-strain. Furthermore, we extend the multi-mechanism model with the gradient of phase fraction, which is considered as an extra degree of freedom. For mesoscopic modelling a phase field model is implemented for describing phase transformations. For the scenario of a cutting process we have a martensite-austenite-martensite transformation. A generalized principle of virtual power is postulated involving generalized stresses and used to derive the constitutive equations for both approaches. Furthermore, parameters of the multi-mechanism model related to visco-plasticity with SD-effect and the trip-strain are identified for the material DIN 100Cr6. In the examples a cutting simulation for testing the multi-mechanism model and a phase-transformation simulation are shown. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Finite element methods for strongly-coupled systems of fluid-structure interaction with application to granular flow in silos

A monolithic approach to fluid-structure interactions based on the space-time finite element method is presented to investigate stress states in silos filled with granular material during discharge. The thin-walled silo-shell is discretized by continuum based, mixed-hybrid finite elements, whereas the flowing granular material is described by an enhanced viscoplastic non-Newtonian fluid model. To adapt the mesh nodes of the fluid domain to the structural deformations, a mesh-moving scheme using a pseudo-solid is applied. The level-set-method involving XFEM is used, including a 4D split algorithm for the space-time finite elements, in order to describe free surfaces. The method is applied to 3D silo discharges. (© 2010 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

A multicomponent flow model in deformable porous media

We propose a model for multicomponent flow of immiscible fluids in a deformable porous medium accounting for capillary hysteresis. Oil, water, and air in the soil pores offer a typical example of a real situation occurring in practice. We state the problem within the formalism of continuum mechanics as a slow diffusion process in Lagrange coordinates. The balance laws for volumes, masses, and momentum lead to a degenerate parabolic PDE system. In the special case of a rigid solid matrix material and three fluid components, we prove under further technical assumptions that the system is mathematically well posed in a small neighborhood of an equilibrium.     

Localisation in granular media: Particle approach,homogenisation and continuum modelling

The individual motion of grains in granular material has a strong influence on the macroscopic material behaviour, which is in particular the case for the phenomena of strain localisation in shear zones and justifies the need for techniques that incorporate a micro-macro transition. In this contribution, granular media are investigated in three steps. Firstly, a microscopic particle-based modelling is set up, where individual grains are considered as rigid uncrushable particles while their motion is obtained through Newton's equations of state. The inter-particle contact forces are thereby determined via constitutive contact-force formulations, which have to account for the envisaged material behaviour. The second step is the homogenisation of the obtained particle's displacements and contact forces through a particle-centre-based strategy towards continuum quantities. Therefore, Representative Elementary Volumes (REV) are introduced on the mesoscale and the specific construction of the REV boundary leads to the understanding of granular media as a micropolar continuum. Finally, in order to verify the homogenisation strategy, a continuum based micropolar model is applied to model localisation phenomena and a comparative study of the results is carried out in a qualitative way. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On the interrelation of the basic laws of continuum mechanics

It has been shown by the present authors in a recent paper [1] that if some conservation and balance laws of continuum mechanics are represented in a 4 × 4 form, balance of linear physical momentum (i. e., stress) and balance of mass become closely linked. This seemingly novel result was reached in a completely ad‐hoc fashion by treating time on the same level as the spatial coordinates, and not as parameter, as it is usually done. In order to place the above ad‐hoc result on a firmer foundation and since it is in the theory of relativity that space and time are considered on the same footing, an attempt is made to derive several tensors of continuum mechanics in a systematic manner as 4 × 4 invariant objects.     

An energy consistent hybrid space-time Galerkin method for nonlinear thermomechanical problems

In this paper, we present an energy consistent hybrid space-time discretisation for thermomechanical coupled continuum dynamics, which is directly derived from the total energy itself. In comparison to a standard time approximation, we obtain the same advantages as for viscoelasticity [1], which are numerical stability and time step size independent balance laws as well as qualitative solutions. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Numerical homogenization of foam-like structures based on the FE2-approach

The computation of foam–like structures is still a topic of research. There are two basic approaches: the microscopic model where the foam–like structure is entirely resolved by a discretization (e.g. with Timoshenko beams) on a micro level, and the macroscopic approach which is based on a higher order continuum theory. A combination of both of them is the FE²-approach where the mechanical parameters of the macroscopic scale are obtained by solving a Dirichlet boundary value problem for a representative microstructure at each integration point. In this contribution, we present a two–dimensional geometrically nonlinear FE²-framework of first order (classical continuum theories on both scales) where the microstructures are discretized by continuum finite elements based on the p-version. The p-version elements have turned out to be highly efficient for many problems in structural mechanics. Further, a continuum–based approach affords two additional advantages: the formulation of geometrical and material nonlinearities is easier, and there is no problem when dealing with thicker beam–like structures. In our numerical example we will investigate a simple macroscopic shear test. Both the macroscopic load displacement behavior and the evolving anisotropy of the microstructures will be discussed. (© 2008 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)     

About an analytical approach to a quasicontinuum method via Γ-convergence

We report on an analytical study of a quasicontinuum method in the context of fracture mechanics in a one-dimensional setting. To this end, we compare the asymptotic behaviour of a discrete model with pairwise interactions of Lennard-Jones type and its quasicontinuum approximation via Γ-convergence. In an elastic regime the limiting behavior of the orginal model and its quasicontinuum approximation coincide. In the case of fracture it turns out that it is necessary to coarse grain the quasicontinuum approximation in the continuum region and at the atomistic/continuum interface in order to capture the same behavior as the atomistic model. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)