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

Journal article published in 2004 by Bj Morgan ORCID, Pa Madden
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

Full text: Unavailable

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Preprint: policy unknown
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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.