A comparative study of the atomic structures of Ge-doped As4S3 and P4Se3 molecular glasses

B. Kalkan, C. J. Benmore, B. G. Aitken, S. Sen, S. M. Clark

Research output: Contribution to journalArticleResearchpeer-review

Abstract

The structures of pseudo-binary PSe and AsS glasses with compositions close to the P4Se3 and As4S3 stoichiometry with a few atom %Ge doping were determined using Monte Carlo simulations constrained by density and x-ray scattering measurements. We find that these glasses consist predominantly of P4Se3 and As4S3 molecules. The Ge doping results in some important differences between the two glasses. The PSe glass displays significantly higher intermolecular connectivity via PSeGe linkages, consistent with the significantly higher glass transition temperature and lower fragility of this liquid compared to its AsS counterpart. We also speculate that a consequence of this difference in the intermolecular connectivity would be to delay any pressure-induced conversion from a molecular to a network structure for the Ge doped PSe glass compared to the Ge-doped AsS glass.
LanguageEnglish
Pages83-89
Number of pages7
JournalJournal of Non-Crystalline Solids
Volume514
DOIs
Publication statusPublished - 15 Jun 2019

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atomic structure
Glass
glass
Doping (additives)
x ray scattering
linkages
Stoichiometry
glass transition temperature
stoichiometry
Scattering
X rays
Atoms
Molecules
Liquids
liquids
Chemical analysis
atoms
molecules
simulation

Keywords

  • Chalcogenide glasses
  • Short and intermediate range order
  • Monte Carlo
  • Molecular structure
  • Topology

Cite this

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title = "A comparative study of the atomic structures of Ge-doped As4S3 and P4Se3 molecular glasses",
abstract = "The structures of pseudo-binary PSe and AsS glasses with compositions close to the P4Se3 and As4S3 stoichiometry with a few atom {\%}Ge doping were determined using Monte Carlo simulations constrained by density and x-ray scattering measurements. We find that these glasses consist predominantly of P4Se3 and As4S3 molecules. The Ge doping results in some important differences between the two glasses. The PSe glass displays significantly higher intermolecular connectivity via PSeGe linkages, consistent with the significantly higher glass transition temperature and lower fragility of this liquid compared to its AsS counterpart. We also speculate that a consequence of this difference in the intermolecular connectivity would be to delay any pressure-induced conversion from a molecular to a network structure for the Ge doped PSe glass compared to the Ge-doped AsS glass.",
keywords = "Chalcogenide glasses, Short and intermediate range order, Monte Carlo, Molecular structure, Topology",
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A comparative study of the atomic structures of Ge-doped As4S3 and P4Se3 molecular glasses. / Kalkan, B.; Benmore, C. J.; Aitken, B. G.; Sen, S.; Clark, S. M.

In: Journal of Non-Crystalline Solids, Vol. 514, 15.06.2019, p. 83-89.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Benmore,C. J.

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AU - Clark,S. M.

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AB - The structures of pseudo-binary PSe and AsS glasses with compositions close to the P4Se3 and As4S3 stoichiometry with a few atom %Ge doping were determined using Monte Carlo simulations constrained by density and x-ray scattering measurements. We find that these glasses consist predominantly of P4Se3 and As4S3 molecules. The Ge doping results in some important differences between the two glasses. The PSe glass displays significantly higher intermolecular connectivity via PSeGe linkages, consistent with the significantly higher glass transition temperature and lower fragility of this liquid compared to its AsS counterpart. We also speculate that a consequence of this difference in the intermolecular connectivity would be to delay any pressure-induced conversion from a molecular to a network structure for the Ge doped PSe glass compared to the Ge-doped AsS glass.

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