Adaptive Finite Element Approach to Atomic-Scale Mechanics: The Quasicontinuum Method

摘要

Two primary thrusts have been put forth in our recent work on the quasicontinuum method. First, the method was generalized so as to allow for the treatment of materials involving multiple grains. A second key development has been the extension of the method to three dimensions. These developments have made it possible to examine the detailed microscopic mechanisms that accompany defect interactions. In particular, we have examined dislocation-grain boundary interactions, crack-grain boundary interactions and dislocation-dislocation interactions.