酸化亜鉛［０００１］傾角粒界の原子配列および偏析挙動

[0001]用透射电子显微镜和第一性原理计算研究了掺镨氧化锌的对称倾斜晶界结构，发现晶界结构的取向依赖性.晶界结构用结构单元的周期性排列来描述.在θ = 30 °附近发现了结构转变。每种SU在特定的Zn取代位上都有特定数量的Pr，这些位置具有相对较大的位体积。相邻CSL GBs的SU以一定比例共存于中间取向边界。最后，Pr掺杂的ZnO [0001]对称倾斜GB显示出作为取向角θ的函数的特征行为。

[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.