Cracking a tough NUT^* with a big computer

Abstract

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. * NUT: nanocrystal under tension. We make note of P-G. de Gennes comment '...refrain from immediately resorting to a jackhammer to break open a hazelnut without first checking for an incipient crack on the surface of the shell.' in Fragile Objects (Copernicus, NY, 1996).