Influence of Temperature and Anisotropic Pressure on the Phase Transitions in α-Cristobalite

作     者：Davide Donadio Roman Martoňák Paolo Raiteri Michele Parrinello 

作者机构：Department of Chemistry University of California at Davis One Shields Avenue Davis California 95616 USA Department of Experimental Physics Faculty of Mathematics Physics and Informatics Comenius University Mlynská dolina F2 842 48 Bratislava Slovakia Computational Science Department of Chemistry and Applied Biosciences ETH Zurich USI Campus Via Giuseppe Buffi 13 CH-6900 Lugano Switzerland 

出 版 物：《Physical Review Letters》 (Phys Rev Lett)

年 卷 期：2008年第100卷第16期

页      面：165502-165502页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

主　　题：Silicate minerals 

摘      要：The role of temperature and anisotropy of the applied load in the pressure–induced transformations of α-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 α−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.