Atomistic/continuum simulation of interfacial fracture part I: Atomistic simulation

The phenomenon of interfacial fracture, as manifested by atomistic cleavage, debonding and dislocation emission provides a challenge for combined atomistic-continuum analysis. As a precursor for fully coupled atomistic-continuum simulation[1] of interfacial fracture, we focus here on the atomistic behavior within a nanoscopic core surrounding the crack tip. The inter-atomic potential under Embedded Atom Method is recapitulated to form an essential framework of atomistic simulation. The calculations are performed for a side-cracked disc configuration under a remoteK field loading. It is revealed that a critical loading rate defines the brittle-to-ductile transition of homogeneous materials. We further observe that the near tip mode mixity dictates the nanoscopic profile near an interfacial crack tip. A zigzag interface structure is simulated which plays a significant role in the dislocation emission from an interfacial crack tip, as will be explored in the second part of this investigation.