Related Experiment Video
Updated: May 13, 2026
Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
From sphere to multipod: thermally induced transitions of CdSe nanocrystals studied by molecular dynamics simulations
Zhaochuan Fan1, Anil O Yalcin, Frans D Tichelaar
1Process and Energy Laboratory, Delft University of Technology, Leeghwaterstraat 44, 2628 CA Delft, The Netherlands.
Abstract:
Molecular dynamics (MD) simulations are used to show that a spherical zinc blende (ZB) nanocrystal (NC) can transform into a tetrapod or an octapod as a result of heating, by a local zincblende-to-wurtzite phase transformation taking place in the NC. The partial sphere-to-tetrapod or sphere-to-octapod transition occurs within simulation times of 30 ns and depends on both temperature and NC size. Surprisingly, the wurtzite (WZ) subdomains are not formed through a slip mechanism but are mediated by the formation of highly mobile Cd vacancies on the ZB{111} Cd atomic planes. The total potential energy of a tetrapod is found to be lower than that of a ZB sphere at the same numbers of atoms. The simulation results are in good agreement with experimental high-resolution transmission electron microscopy (HR-TEM) data obtained on heated colloidal CdSe NCs.
