| 摘 要： | The deformation and failure mechanisms of γ-TiAl alloy with pre-existing crack and twin boundary are investigated by using molecular dynamics simulation. The effects of the crack position on the deformation and failure mechanisms of γ-TiAl specimen are analysed through the snapshots of crack propagation, microstructure of crack tip and stress-strain curves. The simulation results show that the dislocation motion is impeded, the good ductility can be maintained and the strength would be improved simultaneously by the twin boundary. The microstructure evolution of crack tip would change with crack positions. Essentially,the deformation behaviour mainly results from the reaction of dislocation-dislocation, dislocation-twin and twin-twin. Besides,the hierarchical twin is a main plastic deformation mechanism leading to strength of γ-TiAl specimen enhancement with noncompromising ductility and strain hardening. Based on stress-strain curves, it can be concluded that the yield strength varies with crack positions. They are the determinant factors for variation of the yield strength with different crack positions such as dislocation behaviour, stacking fault and hierarchical twin. The ductile-brittle transition associated with the dislocation motion and the decohesion failure of crack tip atom can be observed from the lower boundary crack and the center crack models. The crack propagation caused by the coalescent of the void and the crack tip is the main failure mechanism of γ-TiAl specimen. In addition, the results reveal that the mechanism of crack propagation would be influenced by pre-existing twin boundary which can prevent the crack propagation and improve the fracture toughness.
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