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    Atomic-scale Modeling of Self-Positioning Nanostructures

    Y. Nishidate1, G. P. Nikishkov1,2

    CMES-Computer Modeling in Engineering & Sciences, Vol.26, No.2, pp. 91-106, 2008, DOI:10.3970/cmes.2008.026.091

    Abstract Atomic-scale finite element procedure for modeling of self-positioning nanostructures is developed. Our variant of the atomic-scale finite element method is based on a meshless approach and on the Tersoff interatomic potential function. The developed algorithm is used for determination of equilibrium configuration of atoms after nanostructure self-positioning. Dependency of the curvature radius of nanostructures on their thickness is investigated. It is found that for thin nanostructures the curvature radius is considerably smaller than predicted by continuum mechanics equations. Curvature radius variation with varying orientation of crystallographic axes is also modeled and results are compared to finite element continuum anisotropic solution. More >

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