The structure of near stoichiometric Ge-Ga-Sb-S glasses: A reverse Monte Carlo study

I. Pethes, V. Nazabal, R. Chahal, B. Bureau, I. Kaban, B. Beuneu, J. Bednarcik, P. Jóvári

Research output: Article

Abstract

The structure of Ge22Ga3Sb10S65 and Ge15Ga10Sb10S65 glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga and Sb K-edges. Experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo (RMC) simulation technique. Short range order parameters were determined from the obtained large-scale configurations. It was found that the coordination numbers of Ge, Sb and S are around the values predicted by the Mott-rule (4, 3 and 2, respectively). The Ga atoms have on average 4 nearest neighbors. The structure of these stoichiometric glasses can be described by the chemically ordered network model: Ge-S, Ga-S and Sb-S bonds are the most important. Long Sb-S distances (0.3–0.4 Å higher than the usual covalent bond lengths) are observed, suggesting that Sb atoms can be found in various local environments.

Original languageEnglish
Pages (from-to)340-346
Number of pages7
JournalJournal of Non-Crystalline Solids
Volume505
DOIs
Publication statusPublished - febr. 1 2019

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S glass
Glass
Atoms
Covalent bonds
glass
covalent bonds
X ray absorption
Bond length
Neutron diffraction
coordination number
atoms
neutron diffraction
x rays
fine structure
X ray diffraction
configurations
diffraction
simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

The structure of near stoichiometric Ge-Ga-Sb-S glasses : A reverse Monte Carlo study. / Pethes, I.; Nazabal, V.; Chahal, R.; Bureau, B.; Kaban, I.; Beuneu, B.; Bednarcik, J.; Jóvári, P.

In: Journal of Non-Crystalline Solids, Vol. 505, 01.02.2019, p. 340-346.

Research output: Article

Pethes, I. ; Nazabal, V. ; Chahal, R. ; Bureau, B. ; Kaban, I. ; Beuneu, B. ; Bednarcik, J. ; Jóvári, P. / The structure of near stoichiometric Ge-Ga-Sb-S glasses : A reverse Monte Carlo study. In: Journal of Non-Crystalline Solids. 2019 ; Vol. 505. pp. 340-346.
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abstract = "The structure of Ge22Ga3Sb10S65 and Ge15Ga10Sb10S65 glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga and Sb K-edges. Experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo (RMC) simulation technique. Short range order parameters were determined from the obtained large-scale configurations. It was found that the coordination numbers of Ge, Sb and S are around the values predicted by the Mott-rule (4, 3 and 2, respectively). The Ga atoms have on average 4 nearest neighbors. The structure of these stoichiometric glasses can be described by the chemically ordered network model: Ge-S, Ga-S and Sb-S bonds are the most important. Long Sb-S distances (0.3–0.4 {\AA} higher than the usual covalent bond lengths) are observed, suggesting that Sb atoms can be found in various local environments.",
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T2 - A reverse Monte Carlo study

AU - Pethes, I.

AU - Nazabal, V.

AU - Chahal, R.

AU - Bureau, B.

AU - Kaban, I.

AU - Beuneu, B.

AU - Bednarcik, J.

AU - Jóvári, P.

PY - 2019/2/1

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N2 - The structure of Ge22Ga3Sb10S65 and Ge15Ga10Sb10S65 glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga and Sb K-edges. Experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo (RMC) simulation technique. Short range order parameters were determined from the obtained large-scale configurations. It was found that the coordination numbers of Ge, Sb and S are around the values predicted by the Mott-rule (4, 3 and 2, respectively). The Ga atoms have on average 4 nearest neighbors. The structure of these stoichiometric glasses can be described by the chemically ordered network model: Ge-S, Ga-S and Sb-S bonds are the most important. Long Sb-S distances (0.3–0.4 Å higher than the usual covalent bond lengths) are observed, suggesting that Sb atoms can be found in various local environments.

AB - The structure of Ge22Ga3Sb10S65 and Ge15Ga10Sb10S65 glasses was investigated by neutron diffraction (ND), X-ray diffraction (XRD), and extended X-ray absorption fine structure (EXAFS) measurements at the Ge, Ga and Sb K-edges. Experimental data sets were fitted simultaneously in the framework of the reverse Monte Carlo (RMC) simulation technique. Short range order parameters were determined from the obtained large-scale configurations. It was found that the coordination numbers of Ge, Sb and S are around the values predicted by the Mott-rule (4, 3 and 2, respectively). The Ga atoms have on average 4 nearest neighbors. The structure of these stoichiometric glasses can be described by the chemically ordered network model: Ge-S, Ga-S and Sb-S bonds are the most important. Long Sb-S distances (0.3–0.4 Å higher than the usual covalent bond lengths) are observed, suggesting that Sb atoms can be found in various local environments.

KW - Chalcogenide glasses

KW - Diffraction

KW - EXAFS

KW - Ge-Ga-Sb-S

KW - RMC

KW - Structure

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