Numerical Simulation of Crack Propagation and Deformation Mechanism Around Crack Tip across Atomistic/Meso/Continuum Scales

Abstract

In this paper, an across scale numerical model with five regions is proposed to simulate the deformation around crack tip and the crack extension at atomic scale, which carry out the coupling transmission of mechanical parameters among 5 different scales for single side crack of ï¡ï€ iron. Under macro-scale loading, the processes of deformation near crack tip and crack propagation were simulated. The crack propagation and deformation mechanisms included dislocation and phase transfer were described in discrete atomic region and the crack fork was observed. The special displacement connection method named as “the piecewise linear fitting†was proposed to carry out the transition of mechanical parameter both in discrete atomistic region and continuous media.