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

Relaxed structure of S configuration of Σ3 (1010) GB. The atoms are projected on the (1210) plane. Black and gray balls represent Al and O atoms, respectively. The bold dark line indicates the GB and the light lines show the 5th atomic layers away from GB (noted by GB±5), which are selected as a reference for comparing the energy variation of vacancies at different atomic layers.