Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite

D. D. Klug, R. Rousseau, K. Uehara, M. Bernasconi, J. S. Tse

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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.

Original languageEnglish
Title of host publication2001 International Conference on Computational Nanoscience - ICCN 2001
EditorsM. Laudon, B. Romanowicz
Pages129-132
Number of pages4
Publication statusPublished - Dec 1 2001
Event2001 International Conference on Computational Nanoscience - ICCN 2001 - Hilton Head Island, SC, United States
Duration: Mar 19 2001Mar 21 2001

Publication series

Name2001 International Conference on Computational Nanoscience - ICCN 2001

Other

Other2001 International Conference on Computational Nanoscience - ICCN 2001
CountryUnited States
CityHilton Head Island, SC
Period3/19/013/21/01

Keywords

  • Ab Initio calculations
  • Car-Parrinello
  • High-pressure
  • SiO

ASJC Scopus subject areas

  • Engineering(all)

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    Klug, D. D., Rousseau, R., Uehara, K., Bernasconi, M., & Tse, J. S. (2001). Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite. In M. Laudon, & B. Romanowicz (Eds.), 2001 International Conference on Computational Nanoscience - ICCN 2001 (pp. 129-132). (2001 International Conference on Computational Nanoscience - ICCN 2001).