Influence of temperature and anisotropic pressure on the phase transitions in alpha-cristobalite.
The role of temperature and anisotropy of the applied load in the pressure-induced transformations of alpha-cristobalite is investigated by means of first principles molecular dynamics combined with the metadynamics algorithm for the study of solid-solid phase transitions. We reproduce the transition to alpha-PbO2 as found in experiments and we observe that the transition paths are qualitatively different and yield different products when a nonhydrostatic load is applied, giving rise to a new class of metastable structures with mixed tetrahedral and octahedral coordination.
Department of Chemistry, University of California at Davis, One Shields Avenue, Davis, California 95616, USA. ddonadio@ucdavis.edu
Davide
D
Donadio
Roman
R
Martonák
Paolo
P
Raiteri
Michele
M
Parrinello