Kinetic Monte Carlo study of crystal growth from solution

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

“…Many of the fundamental studies of crystal growth from solution using kMC have employed Kossel-type lattices [6,7,19], where a particles has six nearest neighbors, four in the plane and one above and below it. This type of surface has been studied in the context of a number of different types of growth mechanisms.…”

“…While the Kossel lattice differs slightly from the fcc model used here, it is still instructive to compare the expressions for the rate constants used in the previous studies and the values found here directly from the MD simulations. For the previous Kosseltype studies the equilibrium rate constant for growth took the form of [6,7,19] …”

“…In many previous simulations the chemical potential, Dm, has been used as a scaling factor [6][7][8]19]:…”

“…As it was found that the activity of the solute increased with the mole fraction, it is likely that the term lnða=a sat Þ is larger than that of lnðx=x sat Þ, which would lead to the driving force for growth being underestimated in our simulations. As the use of mole fractions in place of activities is a common approximation in solution kMC simulations [8,19], care must be taken when employing it for real systems or misleading results may be obtained.…”

Birth-and-spread growth on the Kossel and a non-Kossel surface

“…The expression for A can differ from model to model, depending on whether surface diffusion is taken into account [2,3] or not [4][5][6]. Usually, not all quantities in the parameters A and B are known.…”