Abstract
Solid solution ceramics, SiAlONs are technologically important, because of their unique combination of thermal and mechanical properties, as well as high chemical inertness. However, the distributions of the solute Al and O are not fully understood. The local environments of the cations have been investigated using MAS-NMR and EXAFS. Both of these results suggested the bond-preference in SiAlONs. In the present study, atomic arrangements of SiAlONs are investigated by first principles plane wave basis pseudopotential method. Energetics on the bond-preferences is made using the systematic SiAlON models within the primitive cell of β-Si3N4.
