Pressure-driven sphalerite to rock salt transition in ionic nanocrystals: a simu

2020-02-15 01:09:37

The pressure dynamics transition nanocrystals

责任者: Morgan, B.J.;Madden, P.A. 单位: Phys. & Theor. Chem. Lab., Oxford Univ., UK 来源出处: Nano Letters(Nano Lett. (USA)),Sept. 2004,4(9):1581-5 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 关键词: grain boundaries;high-pressure effects;molecular dynamics method;nanostructured materials;solid-state phase transformations;sphalerite-rock salt transition;ionic nanocrystals;pressure-driven phase transformation;crystal structures;constant stress molecular dynamics simulations;diffraction patterns;grain boundaries;pressurization rate;nanocrystal size