Cracking a Tough Nut with a big Computer

We have simulated the dynamical failure of three-dimensional notched solids under tension using molecular dynamics and up to 100 million atoms. We discovered a dynamical brittle-to-ductile transition in the rapid cleavage of rare-gas solids when the crack velocity approaches one-third of the Rayleigh sound speed. At this transition, the crack tip has already begun to roughen on the atomic scale. This suggests that the brittle crack undergoes a dynamic instability which immediately leads to the initiation of plastic failure by the spontaneous emission and proliferation of dislocations and crack arrest.