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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 | Abstract: | The 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 | Services: | Forum | Review | Favorites |
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