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Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure
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Dirk Zahn
Veröffentlicht/Copyright:
25. September 2009
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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Artikel in diesem Heft
- Editorial: High-Pressure Crystallography and Synthesis
- New pressure cell for single-crystal X-ray investigations on diffractometers with area detectors
- High-pressure and high-temperature powder diffraction on molybdenum diphosphide, MoP2
- The effects of pressure, temperature and composition on the crystal structures of α-quartz homeotypes
- High-pressure behavior of sillimanite and kyanite: Compressibility, decomposition and indications of a new high-pressure phase
- Multianvil high-pressure / high-temperature synthesis in solid state chemistry
- Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition
- Mechanism of the pressure induced reconstructive transformation of KCl from the NaCl type to the CsCl type structure
- Ab initio investigations of TlI-type compounds under high pressure
- Polymorphic forms of Rb2Te: in-situ high-pressure DAC X-ray diffraction investigations and structure modelling with CASTEP
- Electronic structure and bonding in antimony and its high pressure phases
- Metallic high-pressure modifications of main group elements
