An adaptive finite element approach to atomic-scale mechanics. – The quasicontinuum method. (English) Zbl 0982.74071

From the summary: The paper gives a description of the quasicontinuum method, with special reference to the ways in which the method may be used to model crystals with more than a single grain. The formulation is validated in terms of a series of calculations on grain boundary structure and energetics. The method is then illustrated on the motion of a stepped twin boundary where a critical stress for the boundary motion is calculated, and on the nanoindentation into a solid containing a subsurface grain boundary to study the interaction of dislocations with grain boundaries.


74S05 Finite element methods applied to problems in solid mechanics
74M25 Micromechanics of solids
82D25 Statistical mechanics of crystals
74E15 Crystalline structure
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