Interactions between vacancies and prismatic Σ3 grain boundary in <italic>α</italic>-Al<sub>2</sub>O<sub>3</sub>: First principles study

Interactions between vacancies and prismatic Σ3 grain boundary in α-Al₂O₃: First principles study

Wang Fei^{1, 2}, Lai Wen-Sheng^{1, †,}, Li Ru-Song², He Bin², Li Su-Fen²

Variations of the calculated formation energy of (a) neutral oxygen vacancy V_O and (b) neutral aluminum vacancy V_Al at various sites on the prismatic Σ3 S GB plane of α-Al₂O₃ with oxygen chemical potential μ_O. The different atomic sites on the GB plane are indicated by the different numbers.