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

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 proceeding › Conference contribution › peer-review

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 P2_1/n (at 11 Mbar) which remains stable to a pressure of about 14 Mbar and then transforms into a 9-coordinated P2_1/m structure.

Original language	English
Title of host publication	2001 International Conference on Computational Nanoscience - ICCN 2001
Editors	M. Laudon, B. Romanowicz
Pages	129-132
Number of pages	4
State	Published - 2001
Externally published	Yes
Event	2001 International Conference on Computational Nanoscience - ICCN 2001 - Hilton Head Island, SC, United States Duration: Mar 19 2001 → Mar 21 2001

Publication series

Name	2001 International Conference on Computational Nanoscience - ICCN 2001

Conference

Conference	2001 International Conference on Computational Nanoscience - ICCN 2001
Country/Territory	United States
City	Hilton Head Island, SC
Period	03/19/01 → 03/21/01

Keywords

Ab Initio calculations
Car-Parrinello
High-pressure
SiO

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). (2001 International Conference on Computational Nanoscience - ICCN 2001).

@inproceedings{f8b6337a1e3544f191407428a3af8a60,

title = "Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite",

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.",

keywords = "Ab Initio calculations, Car-Parrinello, High-pressure, SiO",

author = "Klug, {D. D.} and R. Rousseau and K. Uehara and M. Bernasconi and Tse, {J. S.}",

year = "2001",

language = "English",

isbn = "0970827539",

series = "2001 International Conference on Computational Nanoscience - ICCN 2001",

pages = "129--132",

editor = "M. Laudon and B. Romanowicz",

booktitle = "2001 International Conference on Computational Nanoscience - ICCN 2001",

note = "2001 International Conference on Computational Nanoscience - ICCN 2001 ; Conference date: 19-03-2001 Through 21-03-2001",

}

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. 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, 03/19/01.

Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite. / Klug, D. D.; Rousseau, R.; Uehara, K. et al.
2001 International Conference on Computational Nanoscience - ICCN 2001. ed. / M. Laudon; B. Romanowicz. 2001. p. 129-132 (2001 International Conference on Computational Nanoscience - ICCN 2001).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

TY - GEN

T1 - Ab initio molecular dynamics study of the pressure induced phase transformations in cristobalite

AU - Klug, D. D.

AU - Rousseau, R.

AU - Uehara, K.

AU - Bernasconi, M.

AU - Tse, J. S.

PY - 2001

Y1 - 2001

N2 - 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 - 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.

KW - Ab Initio calculations

KW - Car-Parrinello

KW - High-pressure

KW - SiO

UR - http://www.scopus.com/inward/record.url?scp=6344277184&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:6344277184

SN - 0970827539

T3 - 2001 International Conference on Computational Nanoscience - ICCN 2001

SP - 129

EP - 132

BT - 2001 International Conference on Computational Nanoscience - ICCN 2001

A2 - Laudon, M.

A2 - Romanowicz, B.

T2 - 2001 International Conference on Computational Nanoscience - ICCN 2001

Y2 - 19 March 2001 through 21 March 2001

ER -

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

Abstract

Publication series

Conference

Keywords

Other files and links

Fingerprint

Cite this