A dynamic atomistic-continuum method for the simulation of crystalline materials

[摘要] We present a coupled atomistic-continuum method for the modeling of defects and interface dynamics in crystalline materials. The method uses atomistic models such as molecular dynamics near defects and interfaces, and continuum models away from defects and interfaces. We propose a new class of matching conditions between the atomistic and the continuum regions. These conditions ensure the accurate passage of large-scale information between the atomistic and the continuum regions and at the same time minimize the reflection of phonons at the atomistic-continuum interface. They can be made adaptive by choosing appropriate weight functions. We present applications to dislocation dynamics, friction between two-dimensional crystal surfaces, and fracture dynamics. We compare results of the coupled method and of the detailed atomistic model. (C) 2002 Elsevier Science (USA).

[发布日期] 2002-10-10

[关键词] atomistic-continuum method;molecular dynamics;dislocation;phonons;friction;crack propagation