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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.

MSC:

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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