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Transition states in pressure-induced structural transformations of nanocrystals

Michael Grünwald ,  Christoph Dellago 

University of Vienna, Faculty of Physics, Boltzmanngasse 5, Wien 1090, Austria

Abstract

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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Related papers

Presentation: Oral at E-MRS Fall Meeting 2008, Symposium G, by Michael Grünwald
See On-line Journal of E-MRS Fall Meeting 2008

Submitted: 2008-05-19 18:46
Revised:   2009-06-07 00:48