Atomistic configurational forces in crystalline fracture

Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines release of total potential energy an system upon variation positions relative initial atomic configuration. These drive energetically favorable irreversible re-organizations material body, and thus characterize tendency crystalline defects propagate. In this work, we provide new expressions for two realistic interatomic potentials, i.e. embedded atom (EAM) metals, second generation reactive bond order (REBO-II) hydrocarbons. We present a range numerical examples involving quasistatic fracture both FCC metals mono bi-layer graphene at zero Kelvin demonstrate ability predict defect nucleation evolution using proposed approach. Furthermore, contributions each including two-body stretching, three-body mixed-mode stretching-bending, four-body stretching-bending-twisting terms make towards propagation.