The Peierls--Nabarro FE model in two-phase microstructures -- a comparison with atomistics

This paper evaluates qualitatively as well as quantitatively the accuracy of a recently proposed Peierls--Nabarro Finite Element (PN-FE) model for dislocations by a direct comparison with an equivalent molecular statics simulation. To this end, a two-dimensional microstructural specimen subjected to simple shear is considered, consisting of a central soft phase flanked by two hard-phase regions. A hexagonal atomic structure with equal lattice spacing is adopted, the interactions of which are described by the Lennard--Jones potential with phase specific depths of its energy well. During loading, edge dislocation dipoles centred in the soft phase are introduced, which progress towards the phase boundaries, where they pile up. Under a sufficiently high external shear load, the leading dislocation is eventually transmitted into the harder phase. The homogenized PN-FE model is calibrated to an atomistic model in terms of effective elasticity constants and glide plane properties as obtained from simple uniform deformations. To study the influence of different formulations of the glide plane potential, multiple approaches are employed, ranging from a simple sinusoidal function of the tangential disregistry to a complex model that couples the influence of the tangential and the normal disregistries. The obtained results show that, qualitatively, the dislocation structure, displacement, strain fields, and the dislocation evolution are captured adequately. The simplifications of the PN-FE model lead, however, to some discrepancies within the dislocation core. Such discrepancies play a dominant role in the dislocation transmission process, which thus cannot quantitatively be captured properly. Despite its simplicity, the PN-FE model proves to be an elegant tool for a qualitative study of edge dislocation behaviour in two-phase microstructures, although it may not be quantitatively predictive.Comment: 29 pages, 11 figures, 5 tables, abstract shortened to fulfill 1920 character limit, small changes after revie

On Micromechanical Parameter Identification With Integrated DIC and the Role of Accuracy in Kinematic Boundary Conditions

Integrated Digital Image Correlation (IDIC) is nowadays a well established full-field experimental procedure for reliable and accurate identification of material parameters. It is based on the correlation of a series of images captured during a mechanical experiment, that are matched by displacement fields derived from an underlying mechanical model. In recent studies, it has been shown that when the applied boundary conditions lie outside the employed field of view, IDIC suffers from inaccuracies. A typical example is a micromechanical parameter identification inside a Microstructural Volume Element (MVE), whereby images are usually obtained by electron microscopy or other microscopy techniques but the loads are applied at a much larger scale. For any IDIC model, MVE boundary conditions still need to be specified, and any deviation or fluctuation in these boundary conditions may significantly influence the quality of identification. Prescribing proper boundary conditions is generally a challenging task, because the MVE has no free boundary, and the boundary displacements are typically highly heterogeneous due to the underlying microstructure. The aim of this paper is therefore first to quantify the effects of errors in the prescribed boundary conditions on the accuracy of the identification in a systematic way. To this end, three kinds of mechanical tests, each for various levels of material contrast ratios and levels of image noise, are carried out by means of virtual experiments. For simplicity, an elastic compressible Neo-Hookean constitutive model under plane strain assumption is adopted. It is shown that a high level of detail is required in the applied boundary conditions. This motivates an improved boundary condition application approach, which considers constitutive material parameters as well as kinematic variables at the boundary of the entire MVE as degrees of freedom in...Comment: 37 pages, 25 figures, 2 tables, 2 algorithm

Extended Micromorphic Computational Homogenization for Mechanical Metamaterials Exhibiting Multiple Geometric Pattern Transformations

Honeycomb-like microstructures have been shown to exhibit local elastic buckling under compression, with three possible geometric buckling modes, or pattern transformations. The individual pattern transformations, and consequently also spatially distributed patterns, can be induced by controlling the applied compression along two orthogonal directions. Exploitation of this property holds great potential in, e.g., soft robotics applications. For fast and optimal design, efficient numerical tools are required, capable of bridging the gap between the microstructural and engineering scale, while capturing all relevant pattern transformations. A micromorphic homogenization framework for materials exhibiting multiple pattern transformations is therefore presented in this paper, which extends the micromorphic scheme of Roko\v{s} et al., J. Mech. Phys. Solids 123, 119-137 (2019), for elastomeric metamaterials exhibiting only a single pattern transformation. The methodology is based on a suitable kinematic ansatz consisting of a smooth part, a set of spatially correlated fluctuating fields, and a remaining, spatially uncorrelated microfluctuation field. Whereas the latter field is neglected or condensed out at the level of each macroscopic material point, the magnitudes of the spatially correlated fluctuating fields emerge at the macroscale as micromorphic fields. We develop the balance equations which these micromorphic fields must satisfy as well as a computational homogenization approach to compute the generalized stresses featuring in these equations. To demonstrate the potential of the methodology, loading cases resulting in mixed modes in both space and time are studied and compared against full-scale simulations. It is shown that the proposed framework is capable of capturing the relevant phenomena, although the inherent multiplicity of solutions entails sensitivity to the initial guess.Comment: 22 pages, 13 figures, Extreme Mechanics Letters, 8 April 202

Enriched Computational Homogenization Schemes Applied to Pattern-Transforming Elastomeric Mechanical Metamaterials

Elastomeric mechanical metamaterials exhibit unconventional mechanical behaviour owing to their complex microstructures. A clear transition in the effective properties emerges under compressive loading, which is triggered by local instabilities and pattern transformations of the underlying cellular microstructure. Such transformations trigger a non-local mechanical response resulting in strong size effects. For predictive modelling of engineering applications, the effective homogenized material properties are generally of interest. For mechanical metamaterials, these can be obtained in an expensive manner by ensemble averaging of the direct numerical simulations for a series of translated microstructures, applicable especially in the regime of small separation of scales. To circumvent this expensive step, computational homogenization methods are of benefit, employing volume averaging instead. Classical first-order computational homogenization, which relies on the standard separation of scales principle, is unable to capture any size and boundary effects. Second-order computational homogenization has the ability to capture strain gradient effects at the macro-scale, thus accounting for the presence of non-localities. Another alternative is micromorphic computational homogenization scheme, which is tailored to pattern-transforming metamaterials by incorporating prior kinematic knowledge. In this contribution, a systematic study is performed, assessing the predictive ability of computational homogenization schemes in the realm of elastomeric metamaterials. Three representative examples with distinct mechanical loading are employed for this purpose: uniform compression and bending of an infinite specimen, and compression of a finite specimen. Qualitative and quantitative analyses are performed for each of the load cases where the ensemble average solution is set as a reference.Comment: 32 pages, 19 figures, 1 table, abstract shortened to fulfil 1920 character limi

Experimental Full-field Analysis of Size Effects in Miniaturized Cellular Elastomeric Metamaterials

Cellular elastomeric metamaterials are interesting for various applications, e.g. soft robotics, as they may exhibit multiple microstructural pattern transformations, each with its characteristic mechanical behavior. Numerical literature studies revealed that pattern formation is restricted in (thick) boundary layers causing significant mechanical size effects. This paper aims to experimentally validate these findings on miniaturized specimens, relevant for real applications, and to investigate the effect of increased geometrical and material imperfections resulting from specimen miniaturization. To this end, miniaturized cellular metamaterial specimens are manufactured with different scale ratios, subjected to in-situ micro-compression tests combined with digital image correlation yielding full-field kinematics, and compared to complementary numerical simulations. The specimens' global behavior agrees well with the numerical predictions, in terms of pre-buckling stiffness, buckling strain and post-buckling stress. Their local behavior, i.e. pattern transformation and boundary layer formation, is also consistent between experiments and simulations. Comparison of these results with idealized numerical studies from literature reveals the influence of the boundary conditions in real cellular metamaterial applications, e.g. lateral confinement, on the mechanical response in terms of size effects and boundary layer formation.Comment: 20 pages, 6 figures, Materials & Design, 11 May 202

Level set based eXtended finite element modelling of the response of fibrous networks under hygroscopic swelling

Materials like paper, consisting of a network of natural fibres, exposed to variations in moisture, undergo changes in geometrical and mechanical properties. This behaviour is particularly important for understanding the hygro-mechanical response of sheets of paper in applications like digital printing. A two-dimensional microstructural model of a fibrous network is therefore developed to upscale the hygro-expansion of individual fibres, through their interaction, to the resulting overall expansion of the network. The fibres are modelled with rectangular shapes and are assumed to be perfectly bonded where they overlap. For realistic networks the number of bonds is large and the network is geometrically so complex that discretizing it by conventional, geometry-conforming, finite elements is cumbersome. The combination of a level-set and XFEM formalism enables the use of regular, structured grids in order to model the complex microstructural geometry. In this approach, the fibres are described implicitly by a level-set function. In order to represent the fibre boundaries in the fibrous network, an XFEM discretization is used together with a Heaviside enrichment function. Numerical results demonstrate that the proposed approach successfully captures the hygro-expansive properties of the network with fewer degrees of freedom compared to classical FEM, preserving desired accuracy.Comment: 27 pages, 22 figures, 4 tables, J. Appl. Mech. June 19, 202

A Newton Solver for Micromorphic Computational Homogenization Enabling Multiscale Buckling Analysis of Pattern-Transforming Metamaterials

Mechanical metamaterials feature engineered microstructures designed to exhibit exotic, and often counter-intuitive, effective behaviour. Such a behaviour is often achieved through instability-induced transformations of the underlying periodic microstructure into one or multiple patterning modes. Due to a strong kinematic coupling of individual repeating microstructural cells, non-local behaviour and size effects emerge, which cannot easily be captured by classical homogenization schemes. In addition, the individual patterning modes can mutually interact in space as well as in time, while at the engineering scale the entire structure can buckle globally. For efficient numerical macroscale predictions, a micromorphic computational homogenization scheme has recently been developed. Although this framework is in principle capable of accounting for spatial and temporal interactions between individual patterning modes, its implementation relied on a gradient-based quasi-Newton solution technique. This solver is suboptimal because (i) it has sub-quadratic convergence, and (ii) the absence of Hessians does not allow for proper bifurcation analyses. Given that mechanical metamaterials often rely on controlled instabilities, these limitations are serious. To address them, a full Newton method is provided in detail in this paper. The construction of the macroscopic tangent operator is not straightforward due to specific model assumptions on the decomposition of the underlying displacement field pertinent to the micromorphic framework, involving orthogonality constraints. Analytical expressions for the first and second variation of the total potential energy are given, and the complete algorithm is listed. The developed methodology is demonstrated with two examples in which a competition between local and global buckling exists and where multiple patterning modes emerge.Comment: 34 pages, 17 figures, 1 table, 1 algorithm, abstract shortened to fulfill 1920 character limi