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25 April 2024
 
  » pubmed » pmid12443127

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Structural stability and phase transitions in K8Si46 clathrate under high pressure
John S Tse ; Serge Desgreniers ; Zhi-Qiang Li ; Michael R Ferguson ; Yoshiyuki Kawazoe ;
Date 4 Nov 2002
Journal Phys Rev Lett, 89 (19), 195507
AbstractThe structural stability of type-I K8Si46 clathrate has been investigated at high pressure by synchrotron x-ray diffraction. In contrast to that observed in the Na-doped structure-II analogue [A. San-Miguel, Phys. Rev. Lett. 83, 5290 (1999)]], no phase separation into the beta-Sn Si structure was identified at 11 GPa. Instead, K8Si46 is found to undergo a transition to an isostructural positional disordered phase at around 15 GPa. Ab initio phonon band structure calculations reveal a novel phenomenon of phonon instabilities of K atoms in the large cavities is responsible for this transition. Above 32 GPa, the new structure transforms into an amorphous phase.
Source PubMed, pmid12443127
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