Algorithm 778: L-BFGS-B: Fortran subroutines for large-scale bound-constrained optimization
ACM Transactions on Mathematical Software (TOMS)
Coupling of atomistic and continuum simulations using a bridging scale decomposition
Journal of Computational Physics
Three-dimensional bridging scale analysis of dynamic fracture
Journal of Computational Physics
Domain reduction method for atomistic simulations
Journal of Computational Physics
Artificial boundary conditions for atomic simulations of face-centered-cubic lattice
Computational Mechanics
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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.