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Putting the squeeze on NaCl: modelling and simulation of the pressure driven B1-B2 phase transition
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Stefano Leoni
Published/Copyright:
September 25, 2009
Abstract
We used a geometric approach to derive models for the transition B1 (NaCl) to B2 (CsCl) type structure. This enabled us to construct several dynamical transition states, corresponding to different mechanistic pathways. From this, transition trajectories were obtained, which served as starting points for path sampling molecular dynamics simulations. We point out the difference of this approach from approaches based on energy calculations, and demonstrate that a preferred mechanism can be clearly discriminated.
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Published Online: 2009-9-25
Published in Print: 2004-6-1
© 2004 Oldenbourg Wissenschaftsverlag GmbH
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Articles in the same Issue
- 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
