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 system energy with vacancy site away from the GB plane. ΔE_f is the difference in energy between the vacancy at different atomic layers and that at the reference state (i.e., the 5th atomic layer away from the GB).