中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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://WOS:000268414200014
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
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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.

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来源:金属研究所

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