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

Microstructural topology effects on the onset of ductile failure in multi-phase materials - a systematic computational approach

Multi-phase materials are key for modern engineering applications. They are generally characterized by a high strength and ductility. Many of these materials fail by ductile fracture of the, generally softer, matrix phase. In this work we systematically study the influence of the arrangement of the phases by correlating the microstructure of a two-phase material to the onset of ductile failure. A single topological feature is identified in which critical levels of damage are consistently indicated. It consists of a small region of the matrix phase with particles of the hard phase on both sides in a direction that depends on the applied deformation. Due to this configuration, a large tensile hydrostatic stress and plastic strain is observed inside the matrix, indicating high damage. This topological feature has, to some extent, been recognized before for certain multi-phase materials. This study however provides insight in the mechanics involved, including the influence of the loading conditions and the arrangement of the phases in the material surrounding the feature. Furthermore, a parameter study is performed to explore the influence of volume fraction and hardness of the inclusion phase. For the same macroscopic hardening response, the ductility is predicted to increase if the volume fraction of the hard phase increases while at the same time its hardness decreases

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

Fracture initiation in multi-phase materials: a systematic three-dimensional approach using a FFT-based solver

This paper studies a two-phase material with a microstructure composed of a hard brittle reinforcement phase embedded in a soft ductile matrix. It addresses the full three-dimensional nature of the microstructure and macroscopic deformation. A large ensemble of periodic microstructures is used, whereby the individual grains of the two phases are modeled using equi-sized cubes. A particular solution strategy relying on the Fast Fourier Transform is adopted, which has a high computational efficiency both in terms of speed and memory footprint, thus enabling a statistically meaningful analysis. This solution method naturally accompanies the regular microstructural model, as the Fast Fourier Transform relies on a regular grid. Using the many considered microstructures as an ensemble, the average arrangement of phases around fracture initiation sites is objectively identified by the correlation between microstructure and fracture initiation -- in three dimensions. The results show that fracture initiates where regions of the hard phase are interrupted by bands of the soft phase that are aligned with the direction of maximum shear. In such regions, the hard phase is arranged such that the area of the phase boundary perpendicular to the principal strain direction is maximum, leading to high hydrostatic tensile stresses, while not interrupting the shear bands that form in the soft phase. The local incompatibility that is present around the shear bands is responsible for a high plastic strain. By comparing the response to a two-dimensional microstructure it is observed that the response is qualitatively similar (both macroscopically and microscopically). One important difference is that the local strain partitioning between the two phases is over-predicted by the two-dimensional microstructure, leading to an overestimation of damage

Dynamic instabilities of fracture under biaxial strain using a phase field model

We present a phase field model of the propagation of fracture under plane strain. This model, based on simple physical considerations, is able to accurately reproduce the different behavior of cracks (the principle of local symmetry, the Griffith and Irwin criteria, and mode-I branching). In addition, we test our model against recent experimental findings showing the presence of oscillating cracks under bi-axial load. Our model again reproduces well observed supercritical Hopf bifurcation, and is therefore the first simulation which does so