Interactions between vacancies and prismatic Σ3 grain boundary in α-Al2O3: First principles study

doi:10.1088/1674-1056/25/6/066804

中国物理B ›› 2016, Vol. 25 ›› Issue (6): 66804-066804.doi: 10.1088/1674-1056/25/6/066804

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study

Fei Wang(王飞), Wen-Sheng Lai(赖文生), Ru-Song Li(李如松), Bin He(何彬), Su-Fen Li(黎素芬)

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

收稿日期:2015-12-19 修回日期:2016-01-19 出版日期:2016-06-05 发布日期:2016-06-05
通讯作者: Wen-Sheng Lai E-mail:wslai@tsinghua.edu.cn
基金资助:
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).

Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study

Fei Wang(王飞)^1,2, Wen-Sheng Lai(赖文生)¹, Ru-Song Li(李如松)², Bin He(何彬)², Su-Fen Li(黎素芬)²

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

Received:2015-12-19 Revised:2016-01-19 Online:2016-06-05 Published:2016-06-05
Contact: Wen-Sheng Lai E-mail:wslai@tsinghua.edu.cn
Supported by:
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/Abstract

摘要：

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.

关键词: α-Al₂O₃, grain boundary (GB), vacancy interaction

Abstract:

Key words: α-Al₂O₃, grain boundary (GB), vacancy interaction

中图分类号: (Defects and impurities: doping, implantation, distribution, concentration, etc.)

68.55.Ln

68.35.-p (Solid surfaces and solid-solid interfaces: structure and energetics) 68.90.+g (Other topics in structure, and nonelectronic properties of surfaces and interfaces; thin films and low-dimensional structures)

王飞, 赖文生, 李如松, 何彬, 黎素芬. Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study[J]. 中国物理B, 2016, 25(6): 66804-066804.

Fei Wang(王飞), Wen-Sheng Lai(赖文生), Ru-Song Li(李如松), Bin He(何彬), Su-Fen Li(黎素芬). Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study[J]. Chin. Phys. B, 2016, 25(6): 66804-066804.

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Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study

Interactions between vacancies and prismatic Σ3 grain boundaryin α-Al₂O₃: First principles study

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