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Title: Mercury sulphide dimorphism in glasses

Crystals usually exist in several polymorphic forms in different domains of the P,T-diagram. Glasses and liquids also reveal density- or entropy-driven polyamorphism when e.g. an amorphous molecular solid or liquid transforms into a network polymorph. Using pulsed neutron and high-energy X-ray diffraction, we show that mercury sulphide exists simultaneously in two polymorphic modifications in a glass network forming chain-like and tetrahedral motifs. DFT simulations of 4-fold coordinated mercury species and RMC modelling of high-resolution diffraction data provide additional details on local Hg environment and connectivity implying the (HgS2/2)m oligomeric chains (1 m 6) are acting as a network former while the HgS4/4-related mixed agglomerated units behave as a modifier
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [1] ;  [1] ;  [3] ;  [4] ;  [4] ;  [5] ;  [6] ;  [1]
  1. Univ. du Littoral, Dunkerque (France)
  2. Yamagata Univ. (Japan)
  3. Univ. of Rennes (France)
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  5. Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Rutherford Appleton Lab., ISIS Neutron Source
  6. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry
Additional Journal Information:
Journal Volume: 120; Journal Issue: 23; Journal ID: ISSN 1520-6106
Publisher:
American Chemical Society
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1340437

Kassem, Mohammad, Sokolov, Anton, Cuisset, Arnault, Usuki, Takeshi, Khaoulani, Sohayb, Masselin, Pascal, Le Coq, David, Neuefeind, Joerg C., Feygenson, Mikhail, Hannon, Alex, Benmore, C. J., and Bychkov, E.. Mercury sulphide dimorphism in glasses. United States: N. p., Web. doi:10.1021/acs.jpcb.6b03382.
Kassem, Mohammad, Sokolov, Anton, Cuisset, Arnault, Usuki, Takeshi, Khaoulani, Sohayb, Masselin, Pascal, Le Coq, David, Neuefeind, Joerg C., Feygenson, Mikhail, Hannon, Alex, Benmore, C. J., & Bychkov, E.. Mercury sulphide dimorphism in glasses. United States. doi:10.1021/acs.jpcb.6b03382.
Kassem, Mohammad, Sokolov, Anton, Cuisset, Arnault, Usuki, Takeshi, Khaoulani, Sohayb, Masselin, Pascal, Le Coq, David, Neuefeind, Joerg C., Feygenson, Mikhail, Hannon, Alex, Benmore, C. J., and Bychkov, E.. 2016. "Mercury sulphide dimorphism in glasses". United States. doi:10.1021/acs.jpcb.6b03382. https://www.osti.gov/servlets/purl/1340437.
@article{osti_1340437,
title = {Mercury sulphide dimorphism in glasses},
author = {Kassem, Mohammad and Sokolov, Anton and Cuisset, Arnault and Usuki, Takeshi and Khaoulani, Sohayb and Masselin, Pascal and Le Coq, David and Neuefeind, Joerg C. and Feygenson, Mikhail and Hannon, Alex and Benmore, C. J. and Bychkov, E.},
abstractNote = {Crystals usually exist in several polymorphic forms in different domains of the P,T-diagram. Glasses and liquids also reveal density- or entropy-driven polyamorphism when e.g. an amorphous molecular solid or liquid transforms into a network polymorph. Using pulsed neutron and high-energy X-ray diffraction, we show that mercury sulphide exists simultaneously in two polymorphic modifications in a glass network forming chain-like and tetrahedral motifs. DFT simulations of 4-fold coordinated mercury species and RMC modelling of high-resolution diffraction data provide additional details on local Hg environment and connectivity implying the (HgS2/2)m oligomeric chains (1 m 6) are acting as a network former while the HgS4/4-related mixed agglomerated units behave as a modifier},
doi = {10.1021/acs.jpcb.6b03382},
journal = {Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry},
number = 23,
volume = 120,
place = {United States},
year = {2016},
month = {5}
}