Dynamical coupling atomistic and continuum simulations

Multiscale modeling makes simulations at large length and time scales feasible because of limiting capability of massively parallel computers. Here a dynamical multiscale method is implemented which couples the molecular dynamics method for atomistic region and atomic-based finite element method for continuum region, matching much better than conventional finite element method originating from linear elastic mechanics. As for spurious reflection induced by the coupled interface, a new damping method theoretically derived from filter principle is proposed, which dampens the reflection of high-frequency phonons while keeping the low-frequency phonons traveling. A serial of numerical simulations validate these schemes.