Open Access

ARTICLE

Integrated Green's Function Molecular Dynamics Method for Multiscale Modeling of Nanostructures: Application to Au Nanoisland in Cu¹

V.K. Tewary², D.T. Read²

1 Contribution of the National Institute of Standards and Technology, an agency of the US Govt. Not subject to copyright in the USA.
2 N.I.S.T., Boulder, CO, USA

Computer Modeling in Engineering & Sciences 2004, 6(4), 359-372. https://doi.org/10.3970/cmes.2004.006.359

Abstract

An integrated Green's function and molecular dynamics technique is developed for multiscale modeling of a nanostructure in a semi-infinite crystal lattice. The equilibrium configuration of the atoms inside and around the nanostructure is calculated by using molecular dynamics that accounts for nonlinear interatomic forces. The molecular dynamics is coupled with the lattice statics Green's function for a large crystallite containing a million or more atoms. This gives a fully atomistic description of a nanostructure in a large crystallite that includes the effect of nonlinear forces. The lattice statics Green's function is then related to the anisotropic continuum Green's function that is used to model the free surface and also to relate the discrete lattice distortion to measurable parameters such as the displacement and the strain fields at the free surface. Thus the model seamlessly links the length scales from sub-nano in the core of the nanostructure to macroscopic parameters at the free surface. The model is applied to calculate the equilibrium configuration of atoms in and around an Au nanoisland embedded in fcc Cu, and the displacement and the strain fields on a free (0,0,1) surface in fcc Cu in which the nanoisland is embedded.

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