Bin Gu1,2,3, L. C. Zhang2, Weifeng Yuan1, Youjun Ning1
CMES-Computer Modeling in Engineering & Sciences, Vol.88, No.4, pp. 309-324, 2012, DOI:10.3970/cmes.2012.088.309
Abstract Bridging the atomic and continuous analyses is an important aspect in multi-scale mechanics. This paper develops a computational method to integrate the atomic potential of a material with the finite element method. The novelty of this method is that strain energy is calculated from the atomic potential without the assumption in the Cauchy-Born rule that deformation in a virtual atomic cell is homogeneous. In this new method, the virtual atomic cell deformation is interpolated according to the continuum displacements associated with the shape functions. The applications of the method to single crystal Si and Ge bars under uniaxial tension and… More >
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