Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride

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	Atomic-scale studies of native point defect and nonstoichiometry in silicon oxynitride
	B. Liu; J. Y. Wang; F. Z. Li; Q. F. Tong; Y. C. Zhou
	2009
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	70 期号:6 页码:982-988
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.
部门归属	[liu, b.; wang, j. y.; li, f. z.; tong, q. f.; zhou, y. c.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [liu, b.; li, f. z.; tong, q. f.] chinese acad sci, grad sch, beijing 100039, peoples r china. [wang, j. y.] chinese acad sci, inst met res, int ctr mat phys, shenyang 110016, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Ceramics Defects Ab Initio Calculation Elastic Properties Electronic-structure Optical-properties Perovskite Oxides Lattice-dynamics Nitride Si2n2o Ceramics Crystals Simulation Derivation
URL	查看原文
WOS记录号	WOS:000268414200014
引用统计	被引频次：15[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32064
专题	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.