Crack Propagation Behavior in Nano Size HCP Crystals by Molecular Dynamic Simulation

Abstract

A crack propagation behavior of hcp crystal has been simulated by molecular dynamics method using Lennard-Jones type potential. A notch was introduced to model crystals with free surfaces. The size of the model was 13nm×24nm×4.6nm and about 80000 atoms were included in the model. A crack propagated by applying tensile strain on top and bottom layer of the model crystal. A definite dependence of crystallographic orientation on crack propagation behavior was obtained. In a model crystal with initial notch plane and direction were (101 0), [1 210], the crack propagated parallel to notch plane and two sets of prismatic slips were occurred at the crack. Therefore, the crack in this crystal is deduced to extend by alternating shear on two intersecting {101 0}, <1 210> prismatic slip systems. In a model crystal with (0001), [101 0] initial crack, {101 1} first order pyramidal slip occurred at crack tip and following {101 2} twin was also observed. In a model crystal with (10 1 0), [0001] initial crack, the crack propagates parallel to initial crack plane. Crack propagation rate of the crack near surface is faster than the crack in interior of the model. In this case, two prismatic slips were occurred in front of the crack. This result explains a mechanism of forming ‘Herring-born pattern’ which was observed in the titanium single crystal. Results obtained by these three models are well described the fatigue crack propagation behavior in hcp titanium crystals.