A detailed kinetic Monte Carlo study of growth from solution using MD-derived rate constants

摘要

The crystal growth from solution of a fcc LJ system has been studied using a kMC model based on MD-derived rate constants. While classifying the surface states based solely on the number of nearest neighbors limits the model to qualitative insights, a number of approximations employed in previous kMC simulations of Kossel-type lattices have been found to be unsuitable for the current system. This likely stems form the integration-controlled nature of the growth in the MD simulations. Using both "direct" and supersaturation scaled MD-derived rate constants, the kMC simulations have been used to explore growth at high and low temperatures, revealing non-linear growth behavior at low temperatures that could not be seen on the MD timescale.