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Crystal-liquid interfaces and phase relations in stable and metastable silicon at positive and negative pressure

Abstract:

The phase diagram of pure silicon is investigated by molecular-dynamics computer simulation. The liquid/crystal coexistence curves are determined at both positive and negative pressures for the type I and II clathrates as well as for the diamond (Si-I) structure. Both clathrates are predicted to be thermodynamically stable relative to Si-I in the negative pressure regime. The structure of each of the respective liquid/crystal interfaces is investigated in terms of the atom environments. The c...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.82.214101

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
Physical Review B
Volume:
82
Issue:
21
Publication date:
2010-12-01
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Source identifiers:
120332
Language:
English
Pubs id:
pubs:120332
UUID:
uuid:37bd48b0-6478-4c1e-a196-024d94db7858
Local pid:
pubs:120332
Deposit date:
2012-12-19

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