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Transformations between tetrahedrally and octahedrally coordinated crystals: the wurtzite -> rocksalt and blende -> rocksalt mechanisms

Abstract:

The mechanism of the pressure-driven phase transformation from the wurtzite (B4) to rocksalt (B1) crystal structures is studied in a 'constant-stress' molecular dynamics simulation of a model ionic system. The mechanism differs significantly from that exhibited by the same system in transforming from the zinc blende structure (B3) to rocksalt, despite the fact that the B3 and B4 phases differ only in their stacking sequences. This is traced to the difference between the crystal structures at ...

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Publication status:
Published

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Publisher copy:
10.1088/0953-8984/14/18/301

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
JOURNAL OF PHYSICS-CONDENSED MATTER More from this journal
Volume:
14
Issue:
18
Pages:
4629-4643
Publication date:
2002-05-13
DOI:
ISSN:
0953-8984
Language:
English
Pubs id:
pubs:60130
UUID:
uuid:cfdc1a1f-c737-4a58-8fb4-9dec87ba9352
Local pid:
pubs:60130
Source identifiers:
60130
Deposit date:
2012-12-19

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