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

被引：35

作者：

Morgan, BJ ^{[1
]}

Madden, PA ^{[1
]}

机构：

[1] Univ Oxford, Phys & Theoret Chem Lab, Oxford OX1 3QZ, England

来源：

NANO LETTERS | 2004年 / 4卷 / 09期

关键词：

D O I：

10.1021/nl049403d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1581 / 1585

页数：5

共 13 条

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