Mechanics of nanocrack: Fracture, dislocation emission, and amorphization

Understanding the nanoscale fracture mechanisms is critical for tailoring the mechanical properties of materials at small length scales. We perform an atomistic study to characterize the formation and extension of nano-sized cracks. By using atomistic reaction pathway calculations, we determine the energetics governing the brittle and ductile responses of an atomically sharp crack in silicon, involving the competing processes of cleavage bond breaking, dislocation emission, and amorphization by the formation of five- and seven-membered rings. We show that the nanoscale fracture process depends sensitively on the system size and loading method. Our results offer new perspectives on the brittle-to-ductile transition of fracture at the nanoscale.