Author： Ryzhkov M.V. Ivanovskii A.L.
Publisher： Springer Publishing Company
ISSN： 0022-4766
Source： Journal of Structural Chemistry, Vol.43, Iss.1, 2002-01, pp. : 18-25
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Abstract
Using the discrete variation procedure we investigated the electronic structure, charge distributions, and chemical bonding in solid solutions of variable composition based on beta-Si_3N_4 with Si substituted by Al and N substituted by O (the general composition {rm Si}_{6-x} {rm Al}_x {rm O}_x {rm N}_{8-x}). The electronic processes at the initial stage of SiAlON formation were studied (x = 1, 2) considering different distributions of Al–O pairs in the lattice of beta-Si_3N_4. The distribution mode of the dopant is found to be a more significant factor affecting the electronic structure of sialons compared to increased Al–O content; in particular, clusterization of dopant pairs leads to increased forbidden gap and splitting of the upper and lower valence bands. The results of calculations are used to interpret the systematic variations in the functional properties of beta-sialons depending on their chemical composition.
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