Molecular Mechanism for the Cross-Nucleation between Polymorphs

• DOI: 10.1021/ja063218f
• Publication Date: 2006-07-25T09:00:32Z
• Authors: Caroline Desgranges; Jerome Delhommelle
• Keywords: 0103 physical sciences; 01 natural sciences

We use molecular simulations to study the early stages of crystallization in a supercooled liquid of Lennard-Jones particles. We observe the onset of concomitant polymorphism and demonstrate that this phenomenon results from the cross-nucleation of a metastable polymorph on the stable polymorph. We also show that cross-nucleation is selective as it only takes place between polymorphs of almost equivalent free energy. Our simulations provide detailed insights into the molecular mechanism underlying concomitant polymorphism and cross-nucleation between polymorphs.