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research article

Atomic structure of the two intermediate phase glasses SiSe4 and GeSe4

Massobrio, C.
•
Celino, M.
•
Salmon, P. S.
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2009
Physical Review B

The microscopic origin of the intermediate phase in two prototypical covalently bonded A(x)B(1-x) network glass forming systems, where A=Ge or Si, B=Se, and 0 <= x <= 1, was investigated by combining neutron diffraction with first-principles molecular-dynamics methods. Specifically, the structure of glassy GeSe4 and SiSe4 was examined, and the calculated total structure factor and total pair-correlation function for both materials are in good agreement with experiment. The structure of both glasses differs markedly from a simple model comprising undefective AB(4) corner-sharing tetrahedra in which all A atoms are linked by B-2 dimers. Instead, edge-sharing tetrahedra occur and the twofold coordinated Se atoms form three distinct structural motifs, namely, Se-Se-2, Se-SeGe (or Se-SeSi), and Se-Ge-2 (or Se-Si-2). This identifies several of the conformations that are responsible for the structural variability in GexSe1-x and SixSe1-x glasses, a quantity that is linked to the finite width of the intermediate phase window.

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Type
research article
DOI
10.1103/PhysRevB.79.174201
Web of Science ID

WOS:000266501100045

Author(s)
Massobrio, C.
•
Celino, M.
•
Salmon, P. S.
•
Martin, R. A.
•
Micoulaut, M.
•
Pasquarello, Alfredo  
Date Issued

2009

Published in
Physical Review B
Volume

79

Issue

17

Article Number

174201

Subjects

bonds (chemical)

•

germanium alloys

•

glass

•

glass structure

•

molecular dynamics method

•

neutron diffraction

•

selenium alloys

•

silicon alloys

•

Stiffness Threshold Composition

•

Short-Range Order

•

Gexse1-X Glasses

•

Rigidity Transitions

•

Network Glasses

•

Liquid Gese2

•

Chalcogenide Glasses

•

Molecular-Dynamics

•

Solids

•

Organization

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/20.500.14299/43554
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