Simulation Studies of Electronic Properties and Atomic Ordering in the b-Si3N4 – Mg – O SYSTEM |
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Authors: | Okatov S. V. Ivanovskii A. L. |
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Affiliation: | 1. Ural Branch of the Russian Academy of Sciences, Institute of Solid-State Chemistry, Ekaterinburg, Russia
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Abstract: | Simulation studies of the electronic structure, interatomic bonds, chemical composition, and atomic ordering in solid solutions Si6–x MgxO2x N8–2x of the β-Si3N4 – Mg – O system and solid solutions Si6–x MgxOxN8–2x Xx (X = S, Se) and Si6–x Mg x/2M x/2OxN8–x (M = C, Si, Ti, Ge, Zr, Sn, and Pb) are carried out using the strong-coupling energy-band method. Stabilization of solid solutions Si6–x MgxO2x N8–2x is accomplished in the presence of S, Se or Zr. In these solutions, Mg and O atoms are capable of forming quasi-unidimensional structures (dopant, or impurity, channels) similar to those predicted for β-sialons. |
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