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

D. D. Klug, Roger 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 - 2001
Event2001 International Conference on Computational Nanoscience - ICCN 2001 - Hilton Head Island, SC, United States
Duration: Mar 19 2001Mar 21 2001

Other

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

Fingerprint

Molecular dynamics
Phase transitions
Computer simulation

Keywords

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

ASJC Scopus subject areas

  • Engineering(all)

Cite this

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)

Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite. / Klug, D. D.; Rousseau, Roger; Uehara, K.; Bernasconi, M.; Tse, J. S.

2001 International Conference on Computational Nanoscience - ICCN 2001. ed. / M. Laudon; B. Romanowicz. 2001. p. 129-132.

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

Klug, DD, Rousseau, R, Uehara, K, Bernasconi, M & Tse, JS 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, Hilton Head Island, SC, United States, 3/19/01.
Klug DD, Rousseau R, Uehara K, Bernasconi M, Tse JS. Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite. In Laudon M, Romanowicz B, editors, 2001 International Conference on Computational Nanoscience - ICCN 2001. 2001. p. 129-132
Klug, D. D. ; Rousseau, Roger ; Uehara, K. ; Bernasconi, M. ; Tse, J. S. / Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite. 2001 International Conference on Computational Nanoscience - ICCN 2001. editor / M. Laudon ; B. Romanowicz. 2001. pp. 129-132
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