An adaptive finite element approach to atomic-scale mechanics - the quasicontinuum method

Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasicontinuum method links atomistic and continuum models through the device of the finite element met hod which permits a reduction of the full set of atomistic degrees of freed om. The present paper gives a full description of the quasicontinuum method , with special reference to the ways in which the method may be used to mod el crystals with more than a single grain. The formulation is validated in terms of a series of calculations on grain boundary structure and energetic s. The method is then illustrated in terms of the motion of a stepped twin boundary where a critical stress for the boundary motion is calculated and nanoindentation into a solid containing a subsurface grain boundary to stud y the interaction of dislocations with grain boundaries. (C) 1999 Elsevier Science Ltd. All rights reserved.