Grain Boundary Structure Reconstruction due toVacancies and Dopants in Oxides

Mechanical and functional properties of materials are strongly dependent on the grain boundaries (GBs) which has different atomic structures due to the disorder in periodicity. The grain boundary structures are also influenced by the dopant and vacancies segregated at GBs, providing the functional properties, which cannot be observed in a perfect crystal. In order to control GB structures to improve the properties, we need to understand the relationships between GB characters, atomic structures and chemistry. It is considered that the formation of vacancies reconstructs the GB atomic structures, depending on the GB characters such as misorientation angle and GB plane. In addition, the segregated dopants also should play an important role to reconstruct the GB structures, which is related to the GB structural transition.