Application of the string method to compute minimum energy paths for a chain of bi-stable elements using the finite element method and molecular dynamics

Activated processes are frequently found in solid state mechanics. The energy landscape of such processes show a non-convex behaviour, and therefore the computation of energy barriers between two stable minima is of importance. Such barriers are revealed by computing minimum energy paths. The string method is a simple and efficient algorithm to move curves over an energy landscape and to identify minimum energy paths. A hierarchical two-scale model recently introduced to the literature (molecular dynamics coupled with the finite element method) is used in this paper to investigate the string method in a model phase transition in a copper single crystal. To do so, bi-stable elements are constructed and the energetic behaviour of a two-elements chain is investigated. We identify successfully the minimum energy path between two local stable minima of the chain and demonstrate thereby the performance of the string method applied to a complex multiscale model. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

On a Deformation-Driven Continuum-Related Parrinello-Rahman Molecular Dynamics

Investigations into the atomistic-to-continuum coupling are recently pursued in literature. A hierarchical modelling in terms of a macroscale treated by continuum mechanics and the microscale governed by statistical mechanics may be a very fruitful combination. If the microscale is simulated with the help of molecular dynamics, the isostress-isoenthalpic ensemble as proposed by Parrinello and Rahman presents a beneficial choice. This statistical ensemble is remarkable as the equations of motion are derived from a Lagrangian. Recently, this Lagrangian was situated into a continuum mechanics setting. This paper investigates the behavior of this continuum-related Lagrangian in a kinetics-driven setting (by imposing an external stress) and a kinematics-driven setting (by imposing the shape of the molecular dynamics cell) in terms of a numerical example. (© 2013 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Improving the convergence behavior of hierarchical atomistic-to-continuum multiscale models using stochastic approximation

The aim of this work is to provide an improved information exchange in hierarchical atomistic-to-continuum models by applying stochastic approximation (SA) methods. A typical hierarchical two-scale model is chosen and enhanced. Due to very high computational cost, the microscale of this model may not be sufficiently sampled in practical calculations; a problem, which was recently investigated in [1]. As a consequence, the microscale produces noise-corrupted output due to thermal effects. The thermal noise creates a setting that shows remarkable resemblance to the Robbins-Monro iteration scheme known from SA. This resemblance justifies the use of two averaging strategies known to improve the convergence behavior of SA schemes under certain, fairly general, conditions. No additional computational cost is introduced by this approach. The proposed strategies implemented in the multiscale model are tested on a numerical example. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Derivation of a bidomain model for bundles of myelinated axons

The work concerns the multiscale modeling of a nerve fascicle of myelinated axons. We present a rigorous derivation of a macroscopic bidomain model describing the behavior of the electric potential in the fascicle based on the FitzHugh–Nagumo membrane dynamics. The approach is based on the two-scale convergence machinery combined with the method of monotone operators.     

A computational two scaled model for the simulation of micro-heterogeneous low-alloyed TRIP steels

In transformation induced plasticity (TRIP) steel a diffusionless austenitic-martensitic phase transformation induced by plastic deformation can be observed, resulting in excellent macroscopic properties. In particular low-alloyed TRIP steels, which can be obtained at lower production costs than high-alloyed TRIP steel, combine this mechanism with a heterogeneous arrangement of different phases at the microscale, namely ferrite, bainite, and retained austenite. The macroscopic behavior is governed by a complex interaction of the phases at the micro-level and the inelastic phase transformation from retained austenite to martensite. A reliable model for low-alloyed TRIP steel should therefore account for these microstructural processes to achieve an accurate macroscopic prediction. To enable this, we focus on a multiscale method often referred to as FE² approach, see [6]. In order to obtain a reasonable representative volume element, a three-dimensional statistically similar representative volume element (SSRVE) [1] can be used. Thereby, also computational costs associated with FE² calculations can be significantly reduced at a comparable prediction quality. The material model used here to capture the above mentioned microstructural phase transformation is based on [3] which was proposed for high alloyed TRIP steels, see also e.g. [8]. Computations based on the proposed two-scale approach are presented here for a three dimensional boundary value problem to show the evolution of phase transformation at the microscale and its effects on the macroscopic properties. (© 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Stress continuity in DEM-FEM multiscale coupling based on the generalized bridging domain method

Concurrent multiscale method is a spatial and temporal combination of two different scale models for describing the micro/meso and macro mixed behaviors observed in strain localization, failure and phase transformation processes, etc. Most of the existing coupling schemes use the displacement compatibility conditions to glue different scale models, which leads to displacement continuity and stress discontinuity for the obtained multiscale model. To overcome stress discontinuity, this paper presented a multiscale method based on the generalized bridging domain method for coupling the discrete element (DE) and finite element (FE) models. This coupling scheme adopted displacement and stress mixed compatibility conditions. Displacements that were interpolated from FE nodes were prescribed on the artificial boundary of DE model, while stresses at numerical integration points that were extracted from DE contact forces were applied on the material transition zone of FE model (the coupling domain and the artificial boundary of FE model). In addition, this paper proposed an explicit multiple time-steps integration algorithm and adopted Cundall nonviscous damping for quasi-static problems. DE and FE parameters were calibrated by DE simulations of a biaxial compression test and a deposition process. Numerical examples for a 2D cone penetration test (CPT) show that the proposed multiscale method captures both mesoscopic and macroscopic behaviors such as sand soil particle rearrangement, stress concentration near the cone tip, shear dilation, penetration resistance vibration and particle rotation, etc, during the cone penetration process. The proposed multiscale method is versatile for maintaining stress continuity in coupling different scale models.     

Multiscale method based on discontinuous Galerkin methods for homogenization problems

We propose a multiscale method for elliptic problems with highly oscillating coefficients based on a coupling of macro and micro methods in the framework of the heterogeneous multiscale method. The macro method, defined on a macroscopic triangulation, aims at recovering the effective (homogenized) solution of an unknown macro model. The unspecified data of this model are computed by micro methods on sampling domains during the macro assembly process. In this Note, we show how to construct such a coupling with a discontinuous macro finite element space. We show that the flux information needed in this formulation in order to impose weak interelement continuity can be recovered from the known micro calculations on the sampling domains. A fully discrete analysis is presented. To cite this article: A. Abdulle, C. R. Acad. Sci. Paris, Ser. I 346 (2008).     

The heterogeneous multiscale finite element method for elliptic homogenization problems in perforated domains

In this contribution we analyze a generalization of the heterogeneous multiscale finite element method for elliptic homogenization problems in perforated domains. The method was originally introduced by E and Engquist (Commun Math Sci 1(1):87–132, 2003) for homogenization problems in fixed domains. It is based on a standard finite element approach on the macroscale, where the stiffness matrix is computed by solving local cell problems on the microscale. A-posteriori error estimates are derived in L ²(Ω) by reformulating the problem into a discrete two-scale formulation (see also, Ohlberger in Multiscale Model Simul 4(1):88–114, 2005) and using duality methods afterwards. Numerical experiments are given in order to numerically evaluate the efficiency of the error estimate.     

Analysis of a Prototypical Multiscale Method Coupling Atomistic and Continuum Mechanics： the Convex Case

In order to describe a solid which deforms smoothly in some region,but non smoothly in someother region,many multiscale methods have been recently proposed that aim at coupling an atomistic model(discrete mechanics) with a macroscopic model (continuum mechanics).We provide here a theoretical basis forsuch a coupling in a one-dimensional setting,in the case of convex energy.     

A posteriori error analysis of the heterogeneous multiscale method for homogenization problems

In this Note we derive a posteriori error estimates for a multiscale method, the so-called heterogeneous multiscale method, applied to elliptic homogenization problems. The multiscale method is based on a macro-to-micro formulation. The macroscopic method discretizes the physical problem in a macroscopic finite element space, while the microscopic method recovers the unknown macroscopic data on the fly during the macroscopic stiffness matrix assembly process. We propose a framework for the analysis allowing to take advantage of standard techniques for a posteriori error estimates at the macroscopic level and to derive residual-based indicators in the macroscopic domain for adaptive mesh refinement. To cite this article: A. Abdulle, A. Nonnenmacher, C. R. Acad. Sci. Paris, Ser. I 347 (2009).     

Multiscale computational method for thermoelastic problems of composite materials with orthogonal periodic configurations

This study develops a novel multiscale computational method for thermoelastic problems of composite materials with orthogonal periodic configurations. Firstly, the multiscale asymptotic analysis for these multiscale problems is given successfully, and the formal second-order two-scale approximate solutions for these multiscale problems are constructed based on the above-mentioned analysis. Then, the error estimates for the second-order two-scale (SOTS) solutions are obtained. Furthermore, the corresponding SOTS numerical algorithm based on finite element method (FEM) is brought forward in details. Finally, some numerical examples are presented to verify the feasibility and effectiveness of our multiscale computational method. Moreover, our multiscale computational method can accurately capture the local thermoelastic responses in composite block structure, plate, cylindrical and doubly-curved shallow shells.     

Derivation of the Boltzmann equation and entropy production in functional mechanics

A derivation of the Boltzmann equation from the Liouville equation by the use of the Grad limiting procedure in a finite volume is proposed. We introduce two scales of space-time: macro- and microscale and use the BBGKY hierarchy and the functional formulation of classical mechanics. According to the functional approach to mechanics, a state of a system of particles is formed from the measurements, which are rational numbers. Hence, one can speak about the accuracy of the initial probability density function in the Liouville equation. We assume that the initial data for the microscopic density functions are assigned by the macroscopic one (so one can say about a kind of hierarchy and subordination of the microscale to the macroscale) and derive the Boltzmann equation, which leads to the entropy production.     

A posteriori error estimates in quantities of interest for the finite element heterogeneous multiscale method

We present an “a posteriori” error analysis in quantities of interest for elliptic homogenization problems discretized by the finite element heterogeneous multiscale method. The multiscale method is based on a macro‐to‐micro formulation, where the macroscopic physical problem is discretized in a macroscopic finite element space, and the missing macroscopic data are recovered on‐the‐fly using the solutions of corresponding microscopic problems. We propose a new framework that allows to follow the concept of the (single‐scale) dual‐weighted residual method at the macroscopic level in order to derive a posteriori error estimates in quantities of interests for multiscale problems. Local error indicators, derived in the macroscopic domain, can be used for adaptive goal‐oriented mesh refinement. These error indicators rely only on available macroscopic and microscopic solutions. We further provide a detailed analysis of the data approximation error, including the quadrature errors. Numerical experiments confirm the efficiency of the adaptive method and the effectivity of our error estimates in the quantities of interest. © 2013 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2013     

Distribution of dislocation density and residual stresses in plastically deformed specimens: numerical studies

A two-scale approach to the simulation of mechanical properties of metallic materials is considered. On the macroscopic level, the material behavior is described by a phenomenological model of finite strain viscoplasticity with nonlinear kinematic hardening. In particular, the process-induced plastic anisotropy is captured by backstresses. On the microstructural level, the so called “load path sensitive two-population dislocation cell model” is implemented. It describes an evolving dislocation cell structure with dislocation populations for dislocation cell walls and the cell interior. Owing to the coupling with the phenomenological plasticity model, it can describe the evolution of the dislocation densities depending on the load path. The applicability of the multiscale approach to the FEM simulation of severe plastic deformation processes such as Equal Channel Angular Pressing is demonstrated. (© 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Numerical stability analysis of an acceleration scheme for step size constrained time integrators

Time integration schemes with a fixed time step, much smaller than the dominant slow time scales of the dynamics of the system, arise in the context of stiff ordinary differential equations or in multiscale computations, where a microscopic time-stepper is used to compute macroscopic behaviour. We discuss a method to accelerate such a time integrator by using extrapolation. This method extends the scheme developed by Sommeijer [Increasing the real stability boundary of explicit methods, Comput. Math. Appl. 19(6) (1990) 37–49], and uses similar ideas as the projective integration method. We analyse the stability properties of the method, and we illustrate its performance for a convection–diffusion problem.