Large-scale atomistic simulations of dynamic fracture

The authors provide a survey of state-of-the-art molecular dynamics simulation of materials, shedding light on various facets of the rich phenomena of dynamic fracture. It is concluded that within 10 years, we will see petaflop computers perform trillion-atom MD simulations to include the effects of microstructures that span diverse length scales up to the mesoscale regime above micron. Within the same time frame, the interatomic potential models used in MD simulations will be refined with input from quantum-mechanical calculations of electronic structures. These atomistic simulations will be seamlessly combined with continuum schemes based on finite element methods to model truly macroscopic dynamic fractures at all length scales.