[122] Simulation studies of the combined effect of mass transport and impurities on step growth

James F. Lutsko and Dominique Maes "Simulation studies of the combined effect of mass transport and impurities on step growth", J. Crystal Growth, ??, ???(2022); doi:10.1016/j.jcrysgro.2022.126956 http://jimlutsko.github.io/files/???.pdf

Abstract

A new kinetic Monte Carlo simulation approach for crystal growth from solution is presented. The simulations include an explicit representation of an extended volume of solution above the crystal face and realistically treats voids within the forming crystal, step overhangs and concentration gradients in the mother solution. The effect of impurities on step growth is investigated and it is shown that the results depend on a complex interplay between concentration gradients in solution driven by the consumption of material during step growth, the lifetime of impurities on the crystal surface and the geometry of the steps.