Papers by Author: Guillaume Michal

Abstract: This paper presents a three-dimensional multiscale computational model, which is proposed to combine the simplicity of FEM model and the atomistic interactions between two solids. A significant advantage of the model is that atoms are populated in the contact regions, which saves significant computation time compared to fully MD simulations. The model is used in the case of asperity contact. The normal displacement, contact radius and pressure distribution are compared with those from Hertz’s solution and atomistic simulations in the literature. Some important features of nanoscale contacts obtained by MD simulations can be caught by the model with acceptable accuracy and low computational cost.

Abstract: A finite-temperature analysis of a multiscale model, which couples finite element and molecular dynamics, is presented in this paper. The model is evaluated by the patch test and demonstrates its capacity. Then, the multiscale scheme is used to study 3D nanoscale contacts. The linear relationship between the contact area ratio and load is observed at small loads, but the temperature effect is small. However, the change in the root mean square (RMS) of heights depends on the temperature at high loads.

Abstract: A deeper understanding of CO₂ dispersion resulting from accidental releases is essential to evaluate the risk associated with the Carbon Capture and Storage (CCS) technology. The dispersion patterns of CO₂, which is a heave gas, may vary according to local conditions. In this study the possibility of simulating the dispersion of CO₂ clouds over a real topographically complex area in Australia by a general purpose Computational Fluid Dynamics (CFD) code is investigated. The study may offer a viable method for assessment of risks associated with CCS.

Abstract: This paper proposes a criterion for crack opening in FCC single crystals based on analyses of lattice orientation and interface energy of two adjacent crystals in a crystal plasticity finite element model (CPFEM). It also demonstrates the implementation of the criterion in Abaqus/Standard to simulate crack initiation and propagation in single-edged notch single crystal aluminium samples. Elements in the FEM mesh that have crystalline structures satisfying the crack opening criterion are removed from the mesh at the end of every loading step and FEM analyses are restarted on the new mesh in the next loading step. Removed elements effectively act as voids in the material due to crack nucleation. Similarly, the coalescence of newly removed elements at the end of a loading step with the existent ones simulates crack growth in the material. Two advantages of this approach are noted. Firstly, crack nucleation and its subsequent growth in the material is simulated solely based on lattice evolution history in the material without any presumptions of crack paths or regions where cracks are likely to occur. Secondly, as the criterion for crack nucleation is evaluated based on, and thus changes with, the lattice evolution during loading, a predefined energy criterion for crack opening, which could be erroneous, is avoided. Preliminary results of void nucleation and void growth around the notch tip in Cube and Brass oriented samples using CPFEM modelling appear to agree with molecular dynamics simulations of void growth in FCC single crystals.

Abstract: In this paper, molecular dynamics method has been employed to model mode I crack propagation in body center cubic (BCC) single iron crystal. To maximize the simulation efficiency the parallel computing was performed. Six cases with different lattice orientations have been simulated to investigate the crack propagation behaviors at atomic level. The strain distributions have been calculated to indicate the density of dislocation. It has been found that the lattice orientation significantly affects the propagation behaviors. The crack in BCC iron propagates more readily along the direction <111> on the plane {1-10}.