Pressure-Driven Sphalerite to Rock Salt Transition in Ionic Nanocrystals: A Simulation Study

Benjamin Morgan, Paul A. Madden

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)

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.
Original languageEnglish
Pages (from-to)1581-1585
JournalNano Letters
Volume4
Issue number9
DOIs
Publication statusPublished - 1 Sep 2004

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