Pressure-induced structural transformation of CdSe nanocrystals studied with molecular dynamics

We have studied the pressure-induced structural transformation of CdSe nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transformation from wurtzite to rocksalt structure, the process of transformation is strongly dependent on the shape and size of the nanocrystals, and transformation pressure decreases with increasing nanocrystal size. The spherical CdSe nanocrystals studied undergo nonuniform deformation, while the faceted ones undergo uniform deformation. The reverse transformation from rocksalt backward to wurtzite structure of the nanocrystals happens below 1 GPa at room temperature, and the width of the transformation decreases as the temperature increases.