Micromechanical behaviour of Si-based particulate assemblies: A comparative study using DEM and atomistic simulations

In this paper, we investigate the micromechanical behaviour of Si-based particulate systems subjected to tri-axial compression loading. The investigations are based on three-dimensional discrete element modelling (DEM) and simulations. At first, we compare the variation of mean compressive stress for a silicon assembly subjected to tri-axial compression, predicted at two different scales: at the particulate scale, using the DEM simulation (mono-dispersed particulates) and at the atomistic scale using the molecular dynamics (MD) simulation results for silicon mono-crystal reported by Mylvaganam and Zhang (2003) [K. Mylvaganam, L. Zhang, Key Eng. Mater. 233–236 (2003) 615–620]. Both the simulation methods considered the silicon assembly subjected to an identical (tri-axial) loading condition. We observed a good qualitative agreement between the DEM and MD simulation results for the mean compressive stress when the assembly was subjected to small volumetric strain. However, at large volumetric strain, the mean stress of the silicon assembly predicted from MD simulation did not scale-up with the DEM results. This discrepancy could be due to that MD simulation is only valid for particle contacts, which are independent of one another and does not consider the inherent ‘discrete’ nature of particulates and the induced anisotropy prevailing at particulate scale. The micromechanical behaviour of particulate assemblies strongly depends on the inherent discrete nature of the particles, their single-particle properties and the induced anisotropy during mechanical loading. At the second stage, using DEM, we present the evolution of macroscopic compressive stress and several micromechanical features for four cases of the commonly used Si based poly-dispersed particulate assemblies (Si, SiC,Si3N4 and SiO2) under tri-axial compression loading. We also present the evolution of several other phenomena occurring at particulate scale, such as the energy dissipation characteristics due to sliding contacts and the features of fabric structures developed during mechanical loading. The study shows that the single-particle properties of the Si based assemblies considered here significantly affect the micromechanical behaviour of the assemblies and DEM is a powerful tool to get insights on the internal behaviour of discrete particulates under mechanical loading.