Kinetic Monte Carlo (KMC) Algorithm for nanocrystal growth.
by
Sione Paea, Shaun Hendy
School of Mathematics, Statistics and Operations Research, Victoria University of Wellington.

We use a Kinetic Monte Carlo (KMC) algorithm to examine the structure of a Face Centred Cubic (fcc) nano-crystal in liquid environments. This method uses a set of rates that determine the crystal growth process and how the structure of the crystal subsequently relaxes. We have extended the KMC algorithm to the process of a solidification event in order to extend our understanding of the suitability of the KMC algorithm for exploring the evolution of crystal structure. We provide a simple and straight forward approached of developing a multiscale simulation method for the growth of nanocrystal in solution that couples a KMC description of the crystal relaxation process to solute reaction-diffusion equations. A numerical finite difference method is applied, using an explicit discretization to solve the continuum model for heat and diffusion equations at the solid-liquid interface. The dendritic growth of the crystals under various growth parameters is computed.

Date received: December 6, 2009