Crack Tip Opening Displacement in atomistic modeling of fracture of silicon

We analyze the fracture of single crystal silicon simulated by atomistic modeling with ReaxFF first principles based reactive force field. The simulations are performed at three temperatures: 500 K, 800 K and 1200 K, capturing both brittle and ductile behavior for the selected crystallographic orientation with (1 0 0) as the fracture plane. Three failure mechanisms are observed: bond breaking, amorphization and emission of dislocations. We demonstrate that the Crack Tip Opening Displacement (CTOD) gives a realistic estimate of the fracture toughness of brittle fracture, linking continuum mechanics fracture theory with the direct crack tip atomistic approach. We discuss the physics based mechanisms of failure in silicon in view of the CTOD measurements.

► The atomic level fracture of single crystal silicon is quantified by the crack tip displacement, CTOD. ► The linear-elastic Griffith analysis is extended by directly estimating the local crack tip deformations. ► The mechanisms includes covalent bond breaking, lattice trapping and amorphization.