Atomistic simulation of fracture in Ni3Al


The molecular dynamics method has been used to simulate mode I cracking in Ni3Al. Close attention has been paid to the process of atomic configuration evolution of the cracks. The simulation results show that at low temperature, the Shockley partial dislocations are emitted before the initiation of the crack propagation, subsequently forming the pseudo-twins on (111) planes in crack-tip zone, and then the crack cleavage occurs. The emitting of the Shockley partial dislocations accompanies the crack cleavage during the simulation process. At the higher temperature, the blunting at the crack tip is caused by the [110] superdislocations emitted on (100) plane. The present work also shows that the dipole dislocations on (111) planes in the 1/2[110] dislocation core can be formed.

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This research was supported by National Basic Research Program of China (Grant No. 2006CB605102) and National Natural Science Foundation of China (Grant No. 90306016).

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Correspondence to Hong-Xian Xie.

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Xie, HX., Wang, CY. & Yu, T. Atomistic simulation of fracture in Ni3Al. Journal of Materials Research 23, 1597–1603 (2008).

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