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

作　　者：王飞 赖文生 李如松 何彬 黎素芬 

机构地区：[1]Laboratory of Advanced Materials, School of Materials Science and Engineering, Tsinghua University, Bcijing 100084, China [2]Xi' an High Technology Research Center, Xi' an 710025, China

出　　处：《Chinese Physics B》2016年第6期371-375,共5页中国物理B（英文版）

基　　金：Project supported by the National Key Basic Research and Technology Program,China(Grant No.2010CB731601);the National Natural Science Foundation of China(Grant No.50871057)

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.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 

分 类 号：O469[理学—凝聚态物理]