Angular rigidity in tetrahedral network glasses
msra(2010)
摘要
A set of oxide and chalcogenide tetrahedral glasses are investigated using
molecular dynamics simulations. It is shown that unlike stoichiometric
selenides such as GeSe$_2$ and SiSe$_2$, germania and silica display large
standard deviations in the associated bond angle distributions. Within
bond-bending constraints theory, this pattern can be interpreted as a
manifestation of {\it {broken}} (i.e. ineffective) oxygen bond-bending
constraints. The same analysis reveals that the changes in the Ge composition
affects mostly bending around germanium in binary Ge-Se systems, leaving
Se-centred bending almost unchanged. In contrast, the corresponding Se twisting
(quantified by the dihedral angle) depends on the Ge composition and is reduced
when the system becomes rigid. Our results establishes the atomic-scale
foundations of the phenomelogical rigidity theory, thereby profoundly extending
its significance and impact on the structural description of network glasses.
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关键词
neural network,dihedral angle,standard deviation
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