酸化亜鉛［０００１］傾角粒界の原子配列および偏析挙動

[0001]用双晶方法研究了掺Pr的氧化锌的对称倾斜晶界结构，发现晶界结构与取向有关，并用透射电子显微镜和第一性原理计算进行了研究，用结构单元的周期排列描述了晶界结构。在θ为30°附近发现了结构转变。每种类型的SU在某些锌替代位上都有特定数量的Pr，这些位点位的体积相对较大。在中间取向的边界中，存在一定比例的相邻CSL基团之间的SU共存。最后，Pr掺杂的氧化锌[0001]对称倾斜GBs表现出与取向角θ有关的特征行为。

[0001] symmetric tilt GB of praseodymium doped ZnO is studied by bicrystal in order to find orientation-dependency of the boundary structure.Investigation has been carried out by transmission electron microscopy and first principles calculation.GB structures are described by periodic arrangements of structural units. Structure transformation has been found near θ is 30 degree. Each type of SU has specific number of Pr at certain Zn substitutional sites, which have relatively large site volume. Coexistence of SUs of neighboring CSL GBs was found in the intermediately oriented boundaries with a certain ratio. Finally, Pr-doped ZnO [0001] symmetric tilt GBs showed a characteristic behavior as a function of orientation angle, θ.