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research article

Proton diffusion mechanism in amorphous SiO2

Godet, J.
•
Pasquarello, Alfredo  
2006
Physical Review Letters

We study proton diffusion in amorphous SiO2 from the atomic scale to the long-range percolative regime. Ab initio molecular dynamics suggest that the dominant atomic process consists in cross-ring interoxygen hopping assisted by network vibrations. A statistical analysis accounting for the disorder in amorphous SiO2 yields relations between transition energies and interoxygen distances for both cross-ring and nearest-neighbor hopping. The percolative regime is then addressed through large-size model systems reproducing these relations. Cross-ring hopping is confirmed as the dominant diffusion mechanism and supported by a good agreement with experiment for the activation energy.

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Type
research article
DOI
10.1103/PhysRevLett.97.155901
Web of Science ID

WOS:000241247700041

Author(s)
Godet, J.
Pasquarello, Alfredo  
Date Issued

2006

Published in
Physical Review Letters
Volume

97

Issue

15

Article Number

155901

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43509
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