We identify transition states in structural transformations of CdSe nanocrystals under pressure using transition path sampling techniques. In agreement with nucleation theory, the critical nucleus of the high pressure phase grows in size with decreasing pressure. Activation volumes and enthalpies, calculated for typical trajectories of the transition path ensemble, show the same trend with crystal size as found in experiments. This result gives strong evidence for the correctness of the observed transformation mechanism, which consists of single nucleation events and growth along parallel crystal planes.

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1. Pressure induced phase transformations of nanocrystals studied with transition path sampling simulations