Doping effects on the stacking fault energies of theγ’ phase in Ni-based superalloys

• 作 者: Weijie Li Chongyu Wang
• 机 构: Department of Physics, Tsinghua University, Beijing 100084, China;Institute of Applied Physics and C
• 出 处: 中国物理B（英文版）
• 发表日期: 2020年2期
• 关键词: stacking fault energy site preference Ni-based superalloys electronic structure

The doping effects on the stacking fault energies (SFEs), including the superlattice intrinsic stacking fault and super-lattice extrinsic stacking fault, were studied by first principles calculation of theγ’ phase in the Ni-based superalloys. The formation energy results show that the main alloying elements in Ni-based superalloys, such as Re, Cr, Mo, Ta, and W, prefer to occupy the Al-site in Ni3Al, Co shows a weak tendency to occupy the Ni-site, and Ru shows a weak tendency to occupy the Al-site. The SFE results show that Co and Ru could decrease the SFEs when added to fault planes, while other main elements increase SFEs. The double-packed superlattice intrinsic stacking fault energies are lower than superlattice extrinsic stacking fault energies when elements (except Co) occupy an Al-site. Furthermore, the SFEs show a symmetrical distribution with the location of the elements in the tary model. A detailed electronic structure analysis of the Ru ef-fects shows that SFEs correlated with not only the symmetry reduction of the charge accumulation but also the changes in structural energy.