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Title: Atomic structural evolution of pressure-induced amorphization processes in β-cristobalite
Authors: Zhang, X. 
Lam, C.O.
Ong, C.K. 
Keywords: A. amorphous materials
C. high pressure
D. phase transitions
Issue Date: Feb-1996
Citation: Zhang, X., Lam, C.O., Ong, C.K. (1996-02). Atomic structural evolution of pressure-induced amorphization processes in β-cristobalite. Journal of Physics and Chemistry of Solids 57 (2) : 237-242. ScholarBank@NUS Repository.
Abstract: The changes in the atomic structure of β-cristobalite before and after the onset of the amorphization are examined in detail by analysing the Molecular Dynamics trajectories of Si and O ions. It is found that long Si-O bonds with bond lengths of 1.9-2.5 Å emerge after the onset of amorphization. Most of oxygen ions bonded to Si with long Si-O bonds come from neighbouring SiO4 tetrahedrals. The breakage of Si-O bonds is found to occur frequently during the amorphization process, with the majority of the broken bonds being long Si-O bonds. Our results show that bond breaking and relatively large atomic displacements play important roles in the pressure-induced amorphization of β-cristobalite and that the structural changes in the material during amorphization involve both short and inter-medium range orders.
Source Title: Journal of Physics and Chemistry of Solids
ISSN: 00223697
DOI: 10.1016/0022-3697(95)00220-0
Appears in Collections:Staff Publications

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