摘要
The electronic structure of γ′ phase containing Mg in nickel-based superalloy is inves-tigated with SCF-X_n-SW method. Based on the model cluster presented for the strengtheningmechanism of Mg in γ′ phase, the energy levels, the density of states, the partial, wave localdensity of states and one-electron properties such as charge distribution, have been obtained.After substituting Mg for Al, the bonding states in low energy region increase, unoccupiedstates move towards more shallow potential well and energy gap becomes larger. All these canpredict that the proper Mg makes γ′ phase more stable. The charge transfer of Mg in γ′phase benefits Mg to be dissolved in γ′ phase.
The electronic structure of γ′ phase containing Mg in nickel-based superalloy is inves-tigated with SCF-X_n-SW method. Based on the model cluster presented for the strengtheningmechanism of Mg in γ′ phase, the energy levels, the density of states, the partial, wave localdensity of states and one-electron properties such as charge distribution, have been obtained.After substituting Mg for Al, the bonding states in low energy region increase, unoccupiedstates move towards more shallow potential well and energy gap becomes larger. All these canpredict that the proper Mg makes γ′ phase more stable. The charge transfer of Mg in γ′phase benefits Mg to be dissolved in γ′ phase.
基金
Project supported by the National Natural Science Foundation of China.
