Vacancy diffusion in colloidal crystals as determined by dynamical density-functional theory and the phase-field-crystal model

Abstract

A two-dimensional crystal of repulsive dipolar particles is studied in the vicinity of its melting transition by using Brownian dynamics computer simulation, dynamical density-functional theory, and phase-field-crystal modeling. A vacancy is created by taking out a particle from an equilibrated crystal, and the relaxation dynamics of the vacancy is followed by monitoring the time-dependent one-particle density. We find that the vacancy is quickly filled up by diffusive hopping of neighboring particles towards the vacancy center. We examine the temperature dependence of the diffusion constant and find that it decreases with decreasing temperature in the simulations. This trend is reproduced by the dynamical density-functional theory. Conversely, the phase-field-crystal calculations predict the opposite trend. Therefore, the phase-field model needs a temperature-dependent expression for the mobility to predict trends correctly.