分子動力学法による非晶質Si-C-Nセラミックスの原子構造計算

概要

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Molecular dynamics(MD)simulations based on Tersoff interatomic potentials have been carried out for amorphous silicon carbonitride(Si-C-N)ceramics. Short-range atomic arrangements and self-diffusion behavior in Si-C-N are investigated. In the Si-C-N amorphous network with homogeneously distributed carbon atoms, silicon atoms are bonded to both nitrogen and carbon atoms, forming nixed tetrahedra of Si(C, N)_4. The average coordination number of C to Si is nearly three, which is larger than that of N to Si. The calculated self-diffusion coeffcient of Si decreases with increasing carbon corttent in the Si-C-N systems. This indicates that C atoms play a role in reducing atomic diffusivities in Si-C-N at high temperatures, which may explain the observed thermal stability of Si-C-N amorphous ceramics.
社団法人日本セラミックス協会の論文
1999-11-01