A domain-reduction approach to bridging-scale simulation of one-dimensional nanostructures

Abstract

We present a domain-reduction approach for the simulation of one-dimensional nanocrystalline structures. In this approach, the domain of interest is partitioned into coarse and fine scale regions and the coupling between the two is implemented through a bridging-scale interfacial boundary condition. The atomistic simulation is used in the fine scale region, while the discrete Fourier transform is applied to the coarse scale region to yield a compact Green‟s function formulation that represents the effects of the coarse scale domain upon the fine/coarse scale interface. This approach facilitates the simulations for the fine scale, without the requirement to simulate the entire coarse scale domain. After the illustration in a simple 1D problem and comparison with analytical solutions, the proposed method is then implemented for carbon nanotube structures. The robustness of the proposed multiscale method is demonstrated after comparison and verification of our results with benchmark results from fully atomistic simulations.