(上海交通大学 材料科学与工程学院，上海 200240)
摘 要: 采用投影缀加波赝势和广义梯度近似方法计算纯镍以及含主要合金元素Cr、Co、Nb、Mo、W、Ru、Re的镍基固溶体合金的广义层错能。计算结果表明：合金元素与镍的原子半径差值ΔR及价电子数差值ΔV同时影响镍基固溶体合金的层错能和不稳定层错能，且合金元素对合金层错能的影响更为显著；镍基合金中位错交滑移和攀移能力主要与合金不稳定层错能和层错能的差值有关，其中Re、W和Mo是镍基合金最有效的固溶强化合金元素。
关键字: 镍基固溶体；广义层错能；合金化；第一性原理
generalized stacking fault energy in Ni-based alloys
（School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China）
Abstract:The generalized stacking fault energies of Ni and Ni-based alloys with alloying elements of Cr, Co, Nb, Mo, W, Ru and Re were calculated using first-principles based on the projector augmented wave method and the generalized gradient approximation. The calculated results show that the stacking fault and unstable stacking fault energies are affected by the atomic radii and valence differences (ΔR and ΔV) between alloying elements and Ni, and the alloying elements affect the stacking fault energies of Ni-based alloys more obviously. The capabilities of dislocation cross-slip and climb depend on the difference between the unstable stacking fault energy and the stacking fault energy of Ni-based alloys. Among the alloying elements, Re, W and Mo are the most effective for solid-solution strengthening in Ni-based alloys.
Key words: Ni-based solid solution; generalized stacking fault energy; alloying; first-principles
