Adaptive multiscale method for two-dimensional nanoscale adhesive contacts

Abstract

There are two separate traditional approaches to model contact problems: continuum and atomistic theory. Continuum theory is successfully used in many domains, but when the scale of the model comes to nanometer, continuum approximation meets challenges. Atomistic theory can catch the detailed behaviors of an individual atom by using molecular dynamics (MD) or quantum mechanics, although accurately, it is usually time-consuming. A multiscale method coupled MD and finite element (FE) is presented. To mesh the FE region automatically, an adaptive method based on the strain energy gradient is introduced to the multiscale method to constitute an adaptive multiscale method. Utilizing the proposed method, adhesive contacts between a rigid cylinder and an elastic substrate are studied, and the results are compared with full MD simulations. The process of FE meshes refinement shows that adaptive multiscale method can make FE mesh generation more flexible. Comparison of the displacements of boundary atoms in the overlap region with the results from full MD simulations indicates that adaptive multiscale method can transfer displacements effectively. Displacements of atoms and FE nodes on the center line of the multiscale model agree well with that of atoms in full MD simulations, which shows the continuity in the overlap region. Furthermore, the Von Mises stress contours and contact force distributions in the contact region are almost same as full MD simulations. The method presented combines multiscale method and adaptive technique, and can provide a more effective way to multiscale method and to the investigation on nanoscale contact problems.