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Dynamic simulation of pressure-driven phase transformations in crystalline Al(2)O(3)

Abstract:

The pressure-driven phase behavior of crystalline Al2O 3 is studied using molecular dynamics with an interaction model derived directly from ab initio calculations. The application and removal of pressure results in two phase transformations to and from the Rh 2O3-II and, at higher pressure, an orthoperovskite phase, respectively. The x-ray diffraction pattern of the orthoperovskite phase is compatible with the experimental data and its stability can be rationalized in terms of changes in the...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.69.020106

Authors


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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Journal:
PHYSICAL REVIEW B
Volume:
69
Issue:
2
Pages:
201061-201064
Publication date:
2004-01-05
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
URN:
uuid:971ef51f-b931-428c-aecf-20dde5c8c5f1
Source identifiers:
60122
Local pid:
pubs:60122
Language:
English

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