Simulation of pressure-induced structural transitions in nanocrystals

Full text: We study the pressure driven phase transition from the four-coordinate wurtzite to the six-coordinate rock salt structure in CdSe nanocrystals of various sizes and shapes with molecular dynamics computer simulations. A new method for exerting hydrostatic pressure in simulations of finite systems is applied. The transitions observed in the simulation occur at pressures comparable to those found in experiments. We describe the transition mechanism and discuss the effects of crystal shape and size on the transition pressure. (author)