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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

IMPACT FACTOR 2018: 1.090
5-year IMPACT FACTOR: 2.159

CiteScore 2018: 1.47

SCImago Journal Rank (SJR) 2018: 0.892
Source Normalized Impact per Paper (SNIP) 2018: 0.722

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Volume 219, Issue 6


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

Dirk Zahn / Stefano Leoni
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.219.6.345.34638


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.

About the article

Published Online: 2009-09-25

Published in Print: 2004-06-01

Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 219, Issue 6, Pages 345–347, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.219.6.345.34638.

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