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  4. Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects
 
research article

Structure of amorphous GeSe9 by neutron diffraction and first-principles molecular dynamics: Impact of trajectory sampling and size effects

Le Roux, Sebastien
•
Bouzid, Assil
•
Kim, Kye Yeop
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2016
Journal Of Chemical Physics

The structure of glassy GeSe9 was investigated by combining neutron diffraction with density-functional-theory-based first-principles molecular dynamics. In the simulations, three different models of N = 260 atoms were prepared by sampling three independent temporal trajectories, and the glass structures were found to be substantially different from those obtained for models in which smaller numbers of atoms or more rapid quench rates were employed. In particular, the overall network structure is based on Se-n chains that are cross-linked by Ge(Se-4)(1/2) tetrahedra, where the latter are predominantly corner as opposed to edge sharing. The occurrence of a substantial proportion of Ge-Se-Se connections does not support a model in which the material is phase separated into Se-rich and GeSe2-rich domains. The appearance of a first-sharp diffraction peak in the Bhatia-Thornton concentration-concentration partial structure factor does, however, indicate a non-uniform distribution of the Ge-centered structural motifs on an intermediate length scale. Published by AIP Publishing.

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Type
research article
DOI
10.1063/1.4961265
Web of Science ID

WOS:000383875500036

Author(s)
Le Roux, Sebastien
Bouzid, Assil
Kim, Kye Yeop
Han, Seungwu
Zeidler, Anita
Salmon, Philip S.
Massobrio, Carlo
Date Issued

2016

Publisher

Amer Inst Physics

Published in
Journal Of Chemical Physics
Volume

145

Issue

8

Article Number

084502

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IPHYS  
Available on Infoscience
November 21, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/131520
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