From four- to six-coordinated silica: Transformation pathways from metadynamics

Roman Martoňák, Davide Donadio, Artem R. Oganov, Michele Parrinello

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number014120
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number1
DOIs
Publication statusPublished - 30 Jul 2007
Externally publishedYes

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