Crystal growth and morphology: New developments in an integrated Hartman-Perdok-connected net-roughening transition theory, supported by computer simulations

Bennema P, Meekes H, Boerrigter SXM, Cuppen HM, Deij MA, van Eupent J, Verwer P, Vlieg E

Abstract:
 In this paper, 200 years of modeling crystal growth and morphology are reviewed. From the discovery of the law of rational indices, the interplanar distance law of Bravais, Friedel, Donnay, and Harker, to more structural theories such as the Hartman-Perdok theory, as well as statistical mechanical cell models, we arrive at the modern growth theories supported by Monte Carlo growth simulations. Shortcomings in the classical Hartman-Perdok theory are highlighted, and the concept of weakening of connected nets by connected net interactions is explained using a theoretical example. In the last section, our new insights are applied to three examples-crystal structures of venlafaxine, paracetamol, and triacylglycerols-to illustrate their scope and applicability.