Atomistic Simulations of Metallic Cluster Coalescence

Abstract

A new computational method is introduced to investigate the stresses developed in the island-coalescence stage of polycrystalline film formation during deposition. The method uses molecular dynamics to examine the behavior of clusters of atoms both in free space and on substrates. Continuum treatments used in previous models may not be applicable at small length scales or low dimensionality. In atomistic simulations, the effects of surface diffusion, bond straining and defect formation can be directly studied. TEM experiments will be used to evaluate the validity of the simulation model.