Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations

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	Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations
	B. Liu; J. M. Wang; F. Z. Li; J. Y. Wang; Y. C. Zhou
	2012
发表期刊	Journal of the American Ceramic Society
ISSN	0002-7820
卷号	95 期号:3 页码:1093-1099
摘要	Understanding the mechanisms of native point defects and oxygen-vacancy diffusion in Y2SiO5 is important to evaluate its performance as environmental and thermal barrier coating (ETBC). In the present first-principles calculations, we show that oxygen vacancy is the predominant vacancy species and prefers to form on the oxygen lattice sites inside SiO4 tetrahedra instead of on the interstitial non-silicon-bonded oxygen site. The calculated defect formation energy and concentration of mono-vacancies in Y2SiO5 obviously depend on the chemical potential of each element. The results suggest that it is possible to tailor the vacancy species in Y2SiO5 by controlling the chemical environment in material synthesis. Finally, theoretical simulation revealed that the self-diffusion of oxygen vacancy has high energy barriers in Y2SiO5, which is comparable to those in SiO2 and Al2O3. The result demonstrates low oxygen permeability in Y2SiO5 and further strengthens its promising applications as ETBC material.
部门归属	[liu, bin; wang, jiemin; li, fangzhi; wang, jingyang; zhou, yanchun] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [liu, bin; wang, jiemin; li, fangzhi] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;jywang@imr.ac.cn; yczhou@imr.ac.cn
关键词	Self-diffusion Silicon-nitride Luminescence Laser Defects Simulation Deposition Beta-ga2o3 Stability Sapphire
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60097
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. Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations[J]. Journal of the American Ceramic Society,2012,95(3):1093-1099.
APA	B. Liu,J. M. Wang,F. Z. Li,J. Y. Wang,&Y. C. Zhou.(2012).Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations.Journal of the American Ceramic Society,95(3),1093-1099.
MLA	B. Liu,et al."Mechanisms of Mono-Vacancy and Oxygen Permeability in Y2SiO5 Orthosilicate Studied by First-Principles Calculations".Journal of the American Ceramic Society 95.3(2012):1093-1099.