Xianqiao Wang1, James D. Lee2
CMES-Computer Modeling in Engineering & Sciences, Vol.69, No.3, pp. 199-222, 2010, DOI:10.3970/cmes.2010.069.199
Abstract This paper presents an atom-based continuum (ABC) method aiming at a seamless transition from the atomistic to the continuum description of multi-element crystalline solids (which has more than one kind of atom in the unit cell). Contrary to many concurrent multiscale approaches, ABC method is naturally suitable for the analysis of multi-element crystals within a finite element (FE) framework. Taking both efficiency and accuracy into account, we adopt a cluster-based summation rule for atomic force calculations in the FE formulations. Single-crystals MgO, BaTiO3 and Cu under mechanical loading are modeled and simulated. With a coarse-grained mesh, ABC method is shown… More >
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