| Interactions between vacancies and prismatic Σ3 grain boundary in α-Al_2O_3:First principles study |
| |
| 引用本文： | 王飞,赖文生,李如松,何彬,黎素芬.Interactions between vacancies and prismatic Σ3 grain boundary in α-Al_2O_3:First principles study[J].中国物理 B,2016,25(6):66804-066804. |
| |
| 作者姓名： | 王飞 赖文生 李如松 何彬 黎素芬 |
| |
| 作者单位： | 1.Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;2.Xi’an High Technology Research Center, Xi’an 710025, China |
| |
| 基金项目： | Project supported by the National Key Basic Research and Technology Program, China (Grant No. 2010CB731601) and the National Natural Science Foundation of China (Grant No. 50871057). |
| |
| 摘 要： | Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al_2O_3 are investigated by the first principles projector-augmented wave method.It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary(GB) plane and reaches the minimum on the GB plane(at the atomic layer next to the GB) for an O(Al) vacancy.The O vacancy located on the GB plane can attract other vacancies nearby to form an O–O di-vacancy while the Al vacancy cannot.Moreover,the O–O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane,which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al_2O_3.
|
| 收稿时间： | 2015-12-19 |
Interactions between vacancies and prismatic Σ3 grain boundary in α-Al2O3: First principles study |
| |
| Institution: | 1.Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Beijing 100084, China;2.Xi’an High Technology Research Center, Xi’an 710025, China |
| |
| Abstract: | Interactions between vacancies and Σ3 prismatic screw-rotation grain boundary in α-Al2O3 are investigated by the first principles projector-augmented wave method. It turns out that the vacancy formation energy decreases with reducing the distance between vacancy and grain boundary (GB) plane and reaches the minimum on the GB plane (at the atomic layer next to the GB) for an O (Al) vacancy. The O vacancy located on the GB plane can attract other vacancies nearby to form an O-O di-vacancy while the Al vacancy cannot. Moreover, the O-O di-vacancy can further attract other O vacancies to form a zigzag O vacancy chain on the GB plane, which may have an influence on the diffusion behavior of small atoms such as H and He along the GB plane of α-Al2O3. |
| |
| Keywords: | α-Al2O3 grain boundary (GB) vacancy interaction |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
