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.

doi:10.1016/j.jnoncrysol.2019.03.043

Title: A comparative study of the atomic structures of Ge-doped As₄S₃ and P₄Se₃molecular glasses

Journal Article · 15 June 2019 · Journal of Non-Crystalline Solids

DOI: https://doi.org/10.1016/j.jnoncrysol.2019.03.043 · OSTI ID:1559858

Kalkan, B. ^[1]; Benmore, C. J. ^[2]; Aitken, B. G. ^[3]; Sen, S. ^[4]; Clark, S. M. ^[5]

Hacettepe Univ., Ankara (Turkey). Dept. of Physics Engineering; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
Argonne National Lab. (ANL), Argonne, IL (United States). X-ray Science Division
Corning Inc., Corning, NY (United States). Science and Technology Division
Univ. of California, Davis, CA (United States). Dept. of Materials Science
Macquarie Univ., North Ryde (Australia). Dept. of Earth and Planetary Sciences

The structures of pseudo-binary P-Se and As-S 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 P-Se glass displays significantly higher intermolecular connectivity via P-Se-Ge linkages, consistent with the significantly higher glass transition temperature and lower fragility of this liquid compared to its As-S 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 P-Se glass compared to the Ge-doped As-S glass.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1559858

Alternate ID(s):: OSTI ID: 1636011

Journal Information:: Journal of Non-Crystalline Solids, Vol. 514

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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