Grain Boundary Plane Effect on Pr Segregation Site in ZnO σ13 [0001] Symmetric Tilt Grain Boundaries

As grain boundary (GB) and GB segregation often have significant impact on various properties of polycrystalline materials, their atomic structures as well as the location of segregated dopant should be intensively investigated. We have thus reported several papers about segregation of Pr (praseodymium) in ZnO (zinc oxide) GBs for case study. In this study, we study the atomic structure of Pr-doped ZnO [0001]GB [Sato etal., Phys. Rev. B, 87,140101 (2013)]. Although atomic arrangements of these GBs can be characterized using the same kinds of structural units (SUs), Pr segregation sites relative to the SU vary with GBs. It is suggested that change in strain distribution for different GBs would cause the variation in the segregation sites and Pr would prefer the Zn site of locally highest tension.