酸化亜鉛［０００１］傾角粒界の原子配列および偏析挙動

氧化锌[0001]倾斜晶界的原子排列和偏析行为

• 批准号: 14J10865
• 负责人: ROH JIYOUNG (2015)
• 金额: $ 1.6万
• 依托单位: The University of Tokyo
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for JSPS Fellows
• 财政年份: 2014
• 资助国家: 日本
• 起止时间: 2014-04-25 至 2016-03-31
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-14J10865/
• 关键词: Bicrystal; grain boundary; STEM; structural unit; praseodymium; Zinc oxide; 粒界; 酸化亜鉛; 透過電子顕微鏡; プラセオジム; Bicrystal; grain boundary; STEM; structural unit; praseodymium; Zinc oxide; 粒界; 酸化亜鉛; 透過電子顕微鏡; プラセオジム

[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.

[0001] Praseodymium掺杂的ZnO的对称倾斜GB是通过Birystal进行的，以查找边界结构的方向依赖性。进行介绍是通过透射电子显微镜进行的，第一原理计算。GB结构通过定期结构单元的定期安排来描述。在θ附近发现结构转换为30度。每种类型的SU在某些Zn替代位点都有特定数量的PR，该位点的位点体积相对较大。在与一定比例的中间定向边界中发现了相邻CSL GB的SUS的共存。最后，PR掺杂的ZnO [0001]对称倾斜GB显示出特征性的行为，作为方向角的函数θ。