Simulation Studies of Electronic Properties and Atomic Ordering in the b-Si3N4 – Mg – O SYSTEM

Simulation studies of the electronic structure, interatomic bonds, chemical composition, and atomic ordering in solid solutions Si_6–x Mg_xO_2x N_8–2x of the β-Si₃N₄ – Mg – O system and solid solutions Si_6–x Mg_xO_xN_8–2x X_x (X = S, Se) and Si_6–x Mg _x/2M _x/2O_xN_8–x (M = C, Si, Ti, Ge, Zr, Sn, and Pb) are carried out using the strong-coupling energy-band method. Stabilization of solid solutions Si_6–x Mg_xO_2x N_8–2x 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.