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Phase transitions in silicate perovskites from first principles

Published online by Cambridge University Press:  05 July 2018

Michele C. Warren ,
Graeme J. Ackland ,
Bijaya B. Karki  and
Stewart J. Clark
Michele C. Warren
Affiliation:
Department of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, The King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK
Graeme J. Ackland
Affiliation:
Department of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, The King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK
Bijaya B. Karki
Affiliation:
Department of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, The King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK
Stewart J. Clark
Affiliation:
Department of Physics and Astronomy, The University of Edinburgh, James Clerk Maxwell Building, The King's Buildings, Mayfield Road, Edinburgh EH9 3JZ, UK
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Abstract

The equilibrium structures of cubic, tetragonal and orthorhombic phases of magnesium silicate perovskite are found from first principles electronic structure calculations. Zone centre and zone boundary phonons of each phase are also calculated from ab initio forces from finite displacments, and phase transitions between the phases are analysed in terms of phonon instabilities, and coupling between modes. Both the cubic and tetragonal phases have strongly unstable modes dominated by rotation of the SiO6 octahedra, which freeze in to ultimately form the orthorhombic phase. First priniciples molecular dynamics simulations at finite temperatures are used to further investigate the stability of the intermediate tetragonal phase and the coupling between participating phonon modes. The implications for a transition temperature between orthorhombic and tetragonal phases are discussed.

Keywords

perovskitephase transitionphononsilicate
Type
Research Article
Information
Mineralogical Magazine , Volume 62 , Issue 5 , October 1998 , pp. 585 - 598
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1998

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Footnotes

1

Present address: Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ UK

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