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O. SHPOTYUK1,2,* , M. HYLA1
- Institute of Physics, Faculty of Mathematics and Natural Science, Jan Dlugosz University of Czestochowa, 13/15, al. Armii Krajowej, Czestochowa, 42-200,Poland
- Vlokh Institute of Physical Optics 23, Dragomanov str., Lviv, 79005, Ukraine
Structural evolution effects associated with network glass-forming tendencies are examined in As-S system in the concentration range corresponding to S-rich below-stoichiometric compositions. To describe energetically-favorable atomic configurations possible in this archetypal binary As-S system, ab-initio quantum chemical modeling routine termed as CINCA (i.e. Cation-Interlinking Network Cluster Approach) with RHF/6-311G* basis set is first employed. Performed energy calculations testify in a favor of geometrically-optimized configurations for As2Sm network clusters (m=3-9) showing stable glass-forming tendency towards “chain-crossing” arrangement within Z=2.40-2.22. But with further increase in S content this system apparently deviates from “chain-crossing” model. Thus, the glasses with average atomic coordination of Z=2.40 (As2S3) and Z=2.29 (As2S5) are most stable against devitrification, while, in contrast, the As2S8 glasses (Z=2.20) can be distinguished as inserting the instability onset in As-S system due to abrupt tendency towards both local intrinsic chemical decomposition and global phase separation. These results are in good agreement with known experimental evidences on compositional dependencies of physical-chemical properties of binary As-S glasses..
chalcogenide glasses, glass structure, cluster, ab initio calculation.
Submitted at: June 1, 2016
Accepted at: Feb. 10, 2017
O. SHPOTYUK, M. HYLA, Compositionally-dependent network-forming tendencies in S-rich As-S glasses, Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 1-2, pp. 48-56 (2017)
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