4-2C15 Lnα-Sialon の電子状態
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概要
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First principles molecular orbital calculation using discrete-variational(DV)-Xα method was made on model clusters of α-Si_3N_4 and its solid solutions with Ln elements, Ln_x(Si, Al)_<12>(O, N)_<16>, (Ln=La, Nd, Gd, Dy, Ho, Er, Tm, Yb), i.e., Ln α-Sialon solid solution. Good correlation between solubility, x, and total overlap populations among the whole cluster was demonstrated. The solubility was implied to be determined by the balance of 1) antibonding contribution due to Ln-5sp and 6sp orbitals and N-2p orbital, and 2) increase of chemical bonding in the host α-Si_3N_4 lattice. The Ln-4f orbital was found to play little role on the chemical bonding.
- 1995-10-03