Langevin dynamics simulation of 3D colloidal crystal vacancies and phase transitions.

We study the mechanism of vacancy migration and phase transitions of 3D crystalline colloidal arrays (CCA) using Langevin dynamics simulations. We calculate the self-diffusion coefficient of the colloid particles and the diffusion constant for vacancies as a function of temperature and DLVO potential parameters. We investigate the phase behavior of several systems with different interaction potential parameters using Voronoi analysis. Voronoi polyhedra tessellation, which is a useful method for characterizing the nearest neighbor environment around each atom, provides an efficient and effective way to identify phase transitions as well as geometrical changes in crystals. Using Voronoi analysis, we show that several neighboring particles are involved in the vacancy migration process that causes the vacancy to diffuse.