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 ca...
【英文摘要】
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 ca...
【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)
【更新日期】
2016-06-13
【分类号】
O469
【正文快照】
1.IntroductionAluminum oxide,commonly referred to as alumina,iswell known to have a broad technological significance.Itis considered as a replacement gate oxide in the microelec-tronics industry,a substrate that is for growing the functionalthin films,and
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