Crystal growth study using combination of molecular dynamics and Monte Carlo methods

Abstract

Molecular dynamics method although provides details of energies of the system as a function of time, is not suited to simulate the processes involving activation processes. Therefore, we attempted to combine the molecular dynamics and Monte Carlo methods. Using molecular dynamics, the energies of the system were calculated which were subsequently combined with Monte Carlo method using random numbers, epitaxial growth of (111) plane of copper, silver, and gold. While surface adsorption and surface diffusion for copper, silver, and gold were simulated by use of molecular dynamics method, the relation between the growth rate of thin films and the packing density of atoms were obtained using Monte Carlo simulation. Thus, by combining the results of the molecular dynamics method and the Monte Carlo method the growth process of thin films at elevated temperatures were obtained, which is too tedious to be calculated by molecular dynamics alone.