Domain Reduction Method for Periodic Nanostructure Modeling: Gold Nanorods, Carbon Nanotubes and Graphene Applications

A domain-reduction approach for the simulation of one- and two-dimensional nanocrystalline structures is demonstrated. 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 multiscale 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. Robustness of the proposed domain-reduction method is demonstrated via comparison and verification of the results with benchmark data from fully atomistic simulations. Demonstrated applications include deformation of crystalline Au (111) nanorods, CNT bending and buckling, and graphene nanoindentation.