| Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation |
| Z. Li; B. Liu; J. M. Wang; L. C. Sun; J. Y. Wang; Y. C. Zhou
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| 2012
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| 发表期刊 | Journal of the American Ceramic Society
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| ISSN | 0002-7820
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| 卷号 | 95期号:11页码:3628-3633 |
| 摘要 | Formation of intrinsic point defect in yttrium aluminum garnet (YAG) is comprehensively investigated using first-principles calculations. We showed that the defect formation energies of intrinsic point defects closely depend on the possible values of chemical potentials of Y, Al, and O. Both Y-Al16(a) anti-site defect, oxygen vacancy V-O, and interstitial O-i might be the preferred defect species when chemical potentials of Y, Al, and O vary in different areas. The O-related defects are also important intrinsic point defects in YAG and deserve to be further examined. The oxygen self-diffusion are investigated and we found that energy barrier of oxygen diffusion is enhanced and decreased by neighboring Y-Al16(a) and Al-Y anti-site defects, respectively. The results are used to explain the mechanism of experimental observations that Al2O3 excess speeds up oxygen diffusion and that Y2O3 excess suppresses oxygen diffusion in YAG. |
| 部门归属 | [li, zhen; liu, bin; wang, jiemin; sun, luchao; wang, jingyang] chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [li, zhen; sun, luchao] chinese acad sci, grad sch, beijing 100039, peoples r china. [zhou, yanchun] aerosp res inst mat & proc technol, beijing 100076, peoples r china.;wang, jy (reprint author), chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;jywang@imr.ac.cn
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| 关键词 | Yag Ceramics
Electronic-structure
Optical-properties
Elastic
Stiffness
Melting Behavior
Ab-initio
Polycrystalline
Crystals
State
Luminescence
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| URL | 查看原文
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/60084
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| 专题 | 中国科学院金属研究所
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推荐引用方式
GB/T 7714 |
Z. Li,B. Liu,J. M. Wang,et al. Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation[J]. Journal of the American Ceramic Society,2012,95(11):3628-3633.
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| APA |
Z. Li,B. Liu,J. M. Wang,L. C. Sun,J. Y. Wang,&Y. C. Zhou.(2012).Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation.Journal of the American Ceramic Society,95(11),3628-3633.
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| MLA |
Z. Li,et al."Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation".Journal of the American Ceramic Society 95.11(2012):3628-3633.
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