Multiscale modeling of dynamic crack propagation

A multiscale approach is employed to investigate a center-cracked specimen with the purpose to redefine fracture toughness from the atomistic perspective and to simulate different modes of crack propagation. The specimen is divided into three regions: (1) far field, modeled by classical fracture mechanics, (2) near field, modeled by a multiscale field theory and analyzed by a generalized finite element method, and (3) crack tip atomic region, modeled by molecular dynamics (MD). The exact and analytical solution of the far field is utilized to specify boundary conditions at the interface between the far field and the near field. The interaction between the near field and the crack tip region is described by full-blown interatomic forces. In this work, crystals of perovskite (Barium Titanate) and rocksalt (Magnesia) have been studied. Fracture toughness is defined as a material property associated with instability of the MD simulation. Mode I, Mode II, and mixed mode fracture have been investigated and numerical results will be presented and discussed.