Nano Science and Technology Institute
Nanotech 2001 Vol. 2
Nanotech 2001 Vol. 2
Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
 
Chapter 6: Computational Materials
 

Ab Initio Molecular Dynamics Study of the Pressure Induced Phase Transformations in Cristobalite

Authors:D.D. Klug, R. Rousseau, K. Uehara, M. Bernasconi and J.S. Tse
Affilation:National Research Council of Canada, CA
Pages:129 - 132
Keywords:high-pressure, ab initio calculations, Car-Parrinello, SiO2
Abstract:The mechanism for the pressure induced transformation of cristobalite to stishovite and post-stishovite phases has been obtained from constant pressure ab initio molecular dynamics simulations. The cristobalite to stishovite transformation is found to be a two step process where SiO4 tetrahedra first rotate followed by a lattice distortion to yield the 6-coordinated stishovite structure. Further compression of stishovite yields the CaCl2 structure and is followed by another 6-coordinated structure with symmetry P21/n (at 11 Mbar) which remains stable to a pressure of about 14 Mbar and then transforms into a 9-coordinated P21/m structure.
Ab Initio Molecular Dynamics Study of the Pressure Induced Phase Transformations in CristobaliteView PDF of paper
ISBN:0-9708275-3-9
Pages:218
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