We study transformation pathways leading from 4- to 6-coordinated silica using an improved version of the metadynamics method for the study of structural phase transitions in crystals. The technique is able to simulate complex reconstructive structural transformations proceeding via number of intermediate states. In particular, we reproduce the experimentally observed crystal structures that are found upon pressurization of α -quartz. We also predict a low-energy transformation pathway from coesite to the metastable α-Pb O2 phase.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 30 Jul 2007|