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Licensed Unlicensed Requires Authentication Published by De Gruyter (O) September 25, 2009

Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure

Dirk Zahn and Stefano Leoni

Abstract

The mechanism of the B1–B2 reconstructive phase transition in KCl is elucidated by a combination of geometric modeling and path sampling molecular dynamics simulations. Even for the limited size of the simulation system collective movements of the ions are found to be disfavored. Instead, the phase transition is observed to be initiated by a small nucleus, which grows in the course of the transition process. Both phases are separated by an interface exhibiting a B33 structure.

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Published Online: 2009-9-25
Published in Print: 2004-6-1

© 2004 Oldenbourg Wissenschaftsverlag GmbH

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