Morphology prediction of crystals grown in the presence of impurities and solvents — An evaluation of the state of the art

摘要

Computational methods enable to calculate relative face growth rates and crystal shape from structural information alone. Even if these models are sufficient for the calculation of the habit of a vapor grown crystal, most of them fail to correctly reproduce the habit of crystal growth from solution. In recent years, new approaches have been proposed based on the substitution of additive molecules in the crystal lattice or on the surface of the crystal. The new computer-based approaches provide a fundamental understanding of processes of crystal growth from solution. The number of methods proposed in morphology prediction is enormous. Herein, an overview of these methods and approaches is provided.