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Structural properties of chalcogenide glasses and the isocoordination rule: Disentangling effects from chemistry and network topology
DOI:
10.1103/PhysRevB.106.014206
Authors:
M.
Micoulaut
(Sorbonne Université, Laboratoire de Physique Théorique de la Matière Condensée, CNRS UMR 7600)
,
I.
Pethes
(Wigner Research Center)
,
P.
Jóvári
(Wigner Research Center)
,
L.
Pusztai
(Wigner Research Center; IROAST, Kumamoto University)
,
M.
Krbal
(University of Pardubice)
,
T.
Wágner
(University of Pardubice)
,
V.
Prokop
(University of Pardubice)
,
S.
Michalik
(Diamond Light Source)
,
K.
Ikeda
(High Energy Accelerator Research Organization (KEK))
,
I.
Kaban
(Leibniz-Institut für Festkörper- und Werkstoffforschung Dresden)
Co-authored by industrial partner:
No
Type:
Journal Paper
Journal:
Physical Review B
, VOL 106
State:
Published (Approved)
Published:
July 2022
Diamond Proposal Number(s):
28087
Abstract: The structural properties of two Ge-As-Se glass compositions ( Ge 10 As 10 Se 80 and Ge 21 As 21 Se 58 ) are investigated from a combination of density-functional-based molecular dynamics simulations and neutron/x-ray scattering experiments. We first focus on structural characteristics, including structure factors, pair distribution functions, angular distributions, coordination numbers, and neighbor distributions, and compare our results with the experimental data. Results leave anticipated coordinations from the octet rule ( Se II , As III , and Ge IV ) unchanged, and these are contrasted with respect to glasses having the same average coordination number ¯ r such as binary As 30 Se 70 and Ge 33 Se 67 . The increase of (As,Ge) content induces a growth of ring structures that are dominated by edge-sharing motifs (four-membered rings) having mostly heteropolar bonds, while As-As and As-Ge homopolar bonds are clearly more favored than Ge-Ge. These features signal that both topological (rings) and chemical (bonds) features are different with respect to related binaries. The validity of the so-called vibrational isocoordination rule stating that properties of multicomponent chalcogenides depend solely on ¯ r is checked, and results from a vibrational analysis indicates that this rule is merely satisfied for the Se-rich composition. An inspection of correlations via the Bhatia-Thornton formalism shows that topological ordering is not only different between Ge 10 As 10 Se 80 and Ge 21 As 21 Se 58 but also radically contrasts with respect to the isocoordinated binary glasses and displays an obvious reduced directional bonding.
Journal Keywords: Network structure; Glasses; Molecular dynamics; Neutron scattering; X-ray scattering
Subject Areas:
Materials,
Chemistry,
Physics
Instruments:
I12-JEEP: Joint Engineering, Environmental and Processing
Other Facilities: NOVA at J-PARC
Added On:
21/07/2022 10:21
Discipline Tags:
Physics
Physical Chemistry
Electronics
Chemistry
Materials Science
Technical Tags:
Diffraction