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

Benjamin Morgan; Paul A. Madden

doi:10.1021/nl049403d

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

Benjamin Morgan, Paul A. Madden

Department of Chemistry

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37 Citations (SciVal)

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 language	English
Pages (from-to)	1581-1585
Journal	Nano Letters
Volume	4
Issue number	9
DOIs	https://doi.org/10.1021/nl049403d
Publication status	Published - 1 Sept 2004

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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.",

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AB - 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.

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DO - 10.1021/nl049403d

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JO - Nano Letters

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

Abstract

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