Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation
文献类型：期刊论文
| 作者 | Z. Li ; B. Liu ; J. M. Wang ; L. C. Sun ; J. Y. Wang ; Y. C. Zhou |
| 刊名 | Journal of the American Ceramic Society
 |
| 出版日期 | 2012 |
| 卷号 | 95期号:11页码:3628-3633 |
| ISSN号 | 0002-7820 |
| 关键词 | yag ceramics electronic-structure optical-properties elastic stiffness melting behavior ab-initio polycrystalline crystals state luminescence |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2013-02-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/60084]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 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. |
| 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. |
| 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. |
入库方式： OAI收割
来源：金属研究所
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