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首页> 外文会议>International Symposium on Nitrides; 20060403-05; Eskisehir(TK) >Local Structures of Si_2(O,N)_7 Ditetrahedra in J-Phase
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Local Structures of Si_2(O,N)_7 Ditetrahedra in J-Phase

机译：Si相中Si_2（O，N）_7双四面体的局部结构

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摘要

Oxygenitrogen (O/N) configuration in RE-J-phase, RE_4Si_2O_7N_2 (RE = rare earth element), was simulated by the Monte Carlo method applied to O/N distribution models. Proportion of local structures of Si_2(O,N)_7 ditetrahedra and Si(O,N)_4 tetrahedra in the J-phase was quantitatively assessed. For the Lu-J-phase model with the bridging site between two Si atoms being occupied by nitrogen atom, the Si_2(O,N)_7 ditetrahedra composed of O_3≡Si-N-Si≡O_2N (> 40 %), O_3≡Si-N-Si≡O_3 (c.a. 30 %), and O_2N≡Si-N-Si=O_2N(c.a. 15 %). Tetrahedra of SiO_3N and SiO_2N_2 were dominant and small amount of SiON_3 tetrahedra coexisted. For La-J-phase model with the O/N occupancy of 0.1/0.9 at the bridging site, configurations of O_3≡Si-O-Si≡O_2N (c.a. 5%), O_3=Si-O-Si≡O_3 (c.a. 3%), and O_2N≡Si-O-Si≡O_2N (c.a. 2%) were demonstrated in addition to the three configurations of ditretrahedra recognized in the Lu-J-phase. In La-J-phase coexistence of SiO_4 tetrahedra was presented.
机译：通过应用于O / N分布模型的蒙特卡罗方法模拟了RE-J相中的氧/氮（O / N）构型RE_4Si_2O_7N_2（RE =稀土元素）。定量评估了J相中Si_2（O，N）_7双四面体和Si（O，N）_4四面体的局部结构的比例。对于两个氮原子之间存在桥连点的Lu-J相模型，由O_3≡Si-N-Si≡O_2N（> 40％），O_3≡组成的Si_2（O，N）_7双四面体Si-N-Si ＝ O_3（约30％），并且O_2N ＝ Si-N-Si ＝ O_2N（约15％）。 SiO_3N和SiO_2N_2的四面体占主导地位，少量的SOON_3四面体共存。对于桥接点处O / N占用率为0.1 / 0.9的La-J相模型，O_3≡Si-O-Si≡O_2N（ca 5％），O_3 =Si-O-Si≡O_3（ca除了在Lu-J相中识别出的双四面体的三种构型外，还证明了O_2N≡Si-O-Si≡O_2N（约2％）和O_2N≡Si-O-Si≡O_2N（约2％）。在La-J相中，SiO_4四面体共存。

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