Session U6: Recent Progress in Computational Approaches for Rare Events
8:00 AM–11:00 AM, Thursday, March 8, 2007
Colorado Convention Center Room: 207
Sponsoring Units:
DCOMP DCP
Chair: David Chandler, University of California, Berkeley
Abstract ID: BAPS.2007.MAR.U6.2
Abstract: U6.00002 : Phase transformations and transition path sampling methods
8:36 AM–9:12 AM
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Abstract 
Author:
Christoph Dellago
(University of Vienna)
Under pressure, CdSe-nanocrystals transform from the four-coordinated wurtzite structure to the six-coordinated rocksalt structure. The transformation is a rare event that is strongly influenced by the size and the shape of the crystallite. Using this example, we will discuss how the transition path sampling methodology provides a framework for the study of the mechanism and the kinetics of phase transformations.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.U6.2