Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations

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	Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations
	B. Liu; J. M. Wang; F. Z. Li; L. C. Sun; J. Y. Wang; Y. C. Zhou
	2013
发表期刊	Journal of the American Ceramic Society
ISSN	0002-7820
卷号	96 期号:10 页码:3304-3311
摘要	First-principles method is used to study the native point defects in Y2SiO5 and Y2Si2O7 silicates. The calculated defect formulation energies show similar native point defect behaviors in Y2SiO5 and Y2Si2O7: the oxygen Frenkel defect is predominant; and it is followed by the cation antisite and Schottky defects. The possible chemical potential range of each constituent is further considered in the calculation of defect formation energy. Oxygen interstitial (O-i) and oxygen vacancy (V-O) are the predominant native point defects under O-rich and O-poor condition, respectively. In addition, the mechanisms of accommodating composition deviations from stoichiometric Y2SiO5 and Y2Si2O7 are investigated. For Y2SiO5, Y2Si2O7 impurity may appear, together with the defects of Si-Y antisite, O-i interstitial, and/or V-Y vacancy when SiO2 is excess; while Y-Si antisite appears together with Y-i interstitial and/or V-O vacancy in Y2SiO5 when Y2O3 is excess. For Y2Si2O7, the main process is the formation of Si-Y antisite accompanied by O-i interstitial and/or V-Y vacancy when SiO2 is excess; but Y2SiO5 impurity forms, together with Y-Si antisite, V-O vacancy, and/or Y-i interstitial in Y2Si2O7 when Y2O3 is excess. We expect that the results are useful to control of processing conditions and further to optimization of performance of the two silicates.
部门归属	[liu, bin ; wang, jiemin ; sun, luchao ; wang, jingyang] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [li, fangzhi] chinese acad sci, ningbo inst mat technol & engn, div funct mat & nanodevices, ningbo 315201, zhejiang, peoples r china. [zhou, yanchum] aerosp res inst mat & proc technol, sci & technol adv funct composite lab, beijing 100076, 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 ; yczhou714@gmail.com
关键词	Thermal-properties Y2sio5 Gamma-y2si2o7 Luminescence Deposition
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/72383
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	B. Liu,J. M. Wang,F. Z. Li,et al. Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations[J]. Journal of the American Ceramic Society,2013,96(10):3304-3311.
APA	B. Liu,J. M. Wang,F. Z. Li,L. C. Sun,J. Y. Wang,&Y. C. Zhou.(2013).Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations.Journal of the American Ceramic Society,96(10),3304-3311.
MLA	B. Liu,et al."Investigation of Native Point Defects and Nonstoichiometry Mechanisms of Two Yttrium Silicates by First-Principles Calculations".Journal of the American Ceramic Society 96.10(2013):3304-3311.