Structure and vibrations of cerium in silica glass from molecular dynamics simulations

2020 ◽  
Vol 104 (1) ◽  
pp. 208-217
Author(s):  
Ye Tian ◽  
Wei Han ◽  
Xiaodong Yuan ◽  
Dongxia Hu ◽  
Wanguo Zheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silica Glass ◽  
Dynamics Simulations

Amorphous silica from the Rigid Unit Mode approach

2000 ◽  
Vol 64 (3) ◽  
pp. 377-388 ◽  
Author(s):  
M. T. Dove ◽  
K. D. Hammonds ◽  
M. J. Harris ◽  
V. Heine ◽  
D. A. Keen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Of States ◽  
Amorphous Silica ◽  
Energy Cost ◽  
Silica Glass ◽  
Crystalline Phases ◽  
Dynamics Simulations

AbstractWe apply the Rigid Unit Mode model, which was initially developed for crystalline silicates, to the study of the flexibility of silica glass. Using a density-of-states approach we show that silica glass has the same flexibility against infinitesimal displacements of crystalline phases. Molecular dynamics simulations also show that parts of the silica structure are able to undergo large spontaneous changes through reorientations of the SiO4 tetrahedra with no energy cost.

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