Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride
文献类型：期刊论文
| 作者 | B. Liu ; J. Y. Wang ; F. Z. Li ; Q. F. Tong ; Y. C. Zhou |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2009 |
| 卷号 | 70期号:6页码:982-988 |
| 关键词 | Ceramics Defects Ab initio calculation Elastic properties electronic-structure optical-properties perovskite oxides lattice-dynamics nitride si2n2o ceramics crystals simulation derivation |
| ISSN号 | 0022-3697 |
| 中文摘要 | The native point defects and mechanism of accommodating deviations from stoichionnetry Of Si(2)N(2)O crystal have been investigated using atomistic simulation techniques. This work firstly provides a reliable classical interatomic potential model derived from density functional theory calculations. The force-field parameters well reproduce the crystal structure, elastic stiffness, and dielectric constants of Si(2)N(2)O. It is expected that the force-field parameters are useful in future investigations on Si(2)N(2)O by molecular dynamic simulation. The calculated formation energies for native defects suggest that intrinsic disorder in stoichiometric Si(2)N(2)O is dominated by antisites and a degree of oxygen Frenkel defect may also exist in this system. In nonstoichiometric Si(2)N(2)O, the calculated reaction energies indicate that excess SiO(2) or Si(3)N(4) is most likely accommodated by the formation of antisite in the lattice. And we also find that SiO(2) excess is energetically more favorable than Si(3)N(4) Surplus in Si(2)N(2)O. (C) 2009 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32064]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | B. Liu,J. Y. Wang,F. Z. Li,et al. Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride[J]. Journal of Physics and Chemistry of Solids,2009,70(6):982-988. |
| APA | B. Liu,J. Y. Wang,F. Z. Li,Q. F. Tong,&Y. C. Zhou.(2009).Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride.Journal of Physics and Chemistry of Solids,70(6),982-988. |
| MLA | B. Liu,et al."Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride".Journal of Physics and Chemistry of Solids 70.6(2009):982-988. |
入库方式： OAI收割
来源：金属研究所
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