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Phase transitions in silicate perovskites from first principles

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 o...

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Publication status:
Published

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Publisher copy:
10.1180/002646198547981

Authors


Warren, MC More by this author
Ackland, GJ More by this author
Journal:
MINERALOGICAL MAGAZINE
Volume:
62
Issue:
5
Pages:
585-598
Publication date:
1998-10-05
DOI:
EISSN:
1471-8022
ISSN:
0026-461X
URN:
uuid:5859fa60-d141-4278-83ae-c3890144aab2
Source identifiers:
389735
Local pid:
pubs:389735
Language:
English
Keywords:

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