- 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
- Publisher copy:
- 10.1021/nl049403d
-
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- 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
- Copyright date:
- 2004
Journal article
Pressure-driven sphalerite to rock salt transition in ionic nanocrystals: A simulation study
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