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Molecular Dynamics Study of Na‐Si‐O‐N Oxynitride Glasses
Author(s) -
Unuma Hidero,
Kawamura Katsuyuki,
Sawaguchi Naoya,
Maekawa Hideki,
Yokokawa Toshio
Publication year - 1993
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1993.tb03756.x
Subject(s) - silicon oxynitride , nitrogen , silicon , atom (system on chip) , materials science , molecular dynamics , crystallography , nitrogen atom , chemistry , silicon nitride , computational chemistry , group (periodic table) , metallurgy , organic chemistry , computer science , embedded system
The structure and properties of Na‐Si‐O‐N oxynitride glasses have been studied by molecular dynamics calculations using a pair potential of the Busing approximation of the Born‐Mayer‐Huggins type. Nitrogen atoms bonded to one, two, and three silicon atoms coexist in the glass structure. The mean of the number of silicon atoms bonded to a nitrogen atom ranges from 2.4 to 2.1, decreasing with increasing Na 2 O content from 15 to 30 mol%. It has been assumed that nitrogen atoms bonded to two or fewer silicon atoms are formed when nitrogen atoms substitute for non‐bridging atoms. The bond angle ∠Si‐N‐Si exhibits a bimodal distribution around 105–135° and 140–170°, roughly corresponding to the nitrogen atoms bonded to three and two silicon atoms, respectively. The dependences of the density, the bulk thermal expansion, and the bulk modulus on the nitrogen content are consistent with those observed in real systems.