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Pressure-driven sphalerite to rock salt transition in ionic nanocrystals: A simulation study

Abstract:
The pressure-driven phase transformation from the sphalerite (B3) to rock salt (B1) crystal structures is studied in "constant stress" molecular dynamics simulations of ionic nanocrystals. Direct observation and calculated diffraction patterns confirm the transition. The mechanism is described and is shown to have consequences for the overall shape of the nanocrystals and in the formation of grain boundaries. The effects of pressurization rate and nanocrystal size on the transition pressure are discussed.
Publication status:
Published

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Publisher copy:
10.1021/nl049403d

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Role:
Author
Journal:
NANO LETTERS
Volume:
4
Issue:
9
Pages:
1581-1585
Publication date:
2004-09-05
DOI:
EISSN:
1530-6992
ISSN:
1530-6984
URN:
uuid:5ab6ef76-3d50-4e52-9704-f8869646e387
Source identifiers:
148716
Local pid:
pubs:148716
Language:
English

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