Authors: J. Sprague, F. Montalenti and A.F. Voter
Affilation: Naval Research Laboratory, United States
Pages: 152 - 155
Keywords: molecular dynamics, surface diffusion, thin films, copper, silver
The initial stages of growth of (001) Cu films on (001) Ag substrates have been investigated using the temperature accelerated dynamics (TAD) method. The acceleration provided by this method made it possible to simulate the deposition of Cu on (001) Ag at 77 K using a deposition rate of 0.04 ML/s, which matched previously reported experiments of Egelhoff and Jacob. These simulations were achieved without a priori knowledge of the significant atomic processes. The present TAD simulation results showed that the increased lattice parameter in the film plane of the pseudomorphic Cu reduces the activation energy for the exchange mode of surface diffusion, allowing the formation of compact Cu islands at 77 K. Furthermore, the TAD simulation showed that the in-plane lattice expansion promoted some complex surface diffusion processes.