Atomistic simulation of crack propagation in single crystal tungsten under cyclic loading

The propagation of a pre-existing center crack in single crystal tungsten under cyclic loading was examined by molecular dynamics (MD) simulations at various temperatures. The results indicated that the deformation mechanism and fracture behavior at crack tip were differences for variously oriented cracks. The [001](010) crack propagated as the form of the formation of slip, while the deformation mechanisms of [10–1](101) crack were blunting voids at 300 K. At higher temperature, many more slip systems were activated resulting in the change of mode of crack propagation. Simulated results showed that the effect of temperature on deformation mechanism and fracture behavior of [001](010) crack was more sensitive than that of [10–1](101) crack. Meanwhile, the influence of a 5〈310〉{110} model grain boundary (GB) on crack propagation was also discussed. Detailed analysis showed that the grain boundary resisted the crack growth by changing the deformation mechanisms and the path of crack propagation at crack tip before the crack reached the grain boundary, and had an important influence on the crack growth rate.