First principles molecular dynamics of silicate oxynitride melt doped with scandium, yttrium and lanthanum

Molecular simulations of silicate melts doped with sulphur and nitrogen

“…1a). In average, one nitrogen atom is bound to 2.3 silicon atoms, similarly to oxynitride glasses [25,26]. High affinity of nitrogen to silicon induces low partial coordination number N-O (Fig.…”

“…6) The chemistry of nitrogen in the NCS melt was found much less interesting than of sulphur. In the reduced system at ΔN(O) = 0, nitrogen was firmly bound to the silicate network as the nitride anion in the same way as in oxynitride glasses [16,25,26]. In oxidized systems, NO or NO 2 molecules were quickly created.…”

“…Recently, the ab initio molecular dynamics has been used to study the structure and properties of many oxide glasses including silica [19], silicate [20][21][22][23] phosphosilicate [24], oxynitride [25,26], and aluminate glasses [27][28][29]. The chemical processes in the hydrous silica melt (3.84 wt.% H 2 O) at 3000 K and 3500 K [30] were simulated by the ab initio Car-Parrinello MD with 102 atoms, the PBE exchange-correlation functional, norm-conserving pseudopotentials, and plane-wave cut-off energy of 650 eV.…”

Review: Elaboration, structure, and mechanical properties of oxynitride glasses

“…It was also proposed here that NBN result from the substitution of NBO with nitrogen. Another paper focused on the (Sc)–(Y)–(La)–Mg–Si–O–N system and observed close radial distribution function with experimental data, but with some discrepancies especially on the glasses structure 222 …”

“…Another paper focused on the (Sc)-(Y)-(La)-Mg-Si-O-N system and observed close radial distribution function with experimental data, but with some discrepancies especially on the glasses structure. 222 Ab initio molecular orbital calculations were performed to determine the interatomic potential, the bending force constant and the stretching force constant of several glass model molecules for silicon oxynitride glasses. 223 It would appear that while the stretching force constant (Si-N) of the model molecules decreases with increasing nitrogen content, the bending force constant (Si-N-Si) oppositely increases.…”