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research article

Breakdown of intermediate-range order in liquid GeSe2 at high temperatures

Massobrio, C.
•
van Roon, F. H. M.
•
Pasquarello, Alfredo  
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2000
Journal of Physics: Condensed Matter

The structure of Liquid GeSe2 at T = 1373 K has been investigated by first-principles molecular dynamics. The calculated total neutron structure factor is in good agreement with recent experimental data. We found that the disappearance with increasing temperature of the first sharp diffraction peak (FSDP) in the total neutron structure factor is due to an increase of short-range chemical disorder. At T = 1373 K various bonding configurations coexist in close amounts, such as the Ge-GeSe3, Ge-GeSe2 and Se-SeGe2 motifs. This contrasts with the behaviour of liquid GeSe2 at T = 1050 K, for which more than half of the Ge atoms are four-fold coordinated to Se atoms in regular GeSe4 tetrahedra. Our result correlates the appearance of the FSPD in disordered AX(2) network-forming materials to the predominant presence of AX(4) subunits.

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Type
research article
DOI
10.1088/0953-8984/12/46/102
Web of Science ID

WOS:000165549100002

Author(s)
Massobrio, C.
van Roon, F. H. M.
Pasquarello, Alfredo  
De Leeuw, S. W.
Date Issued

2000

Published in
Journal of Physics: Condensed Matter
Volume

12

Issue

46

Start page

L697

End page

L704

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/20.500.14299/43408
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