Abstract The strengthening effects of (0 0 1) Ni/Ni3Al interface alloying with Re, Ta and W in Ni-based single crystal superalloys were studied using first-principles density functional theory. By placing alloying elements on (0 0 1) Ni/Ni3Al interface, the substitution formation energy, the Griffith work, the generalized stacking fault energies, the partial density of states and the charge density difference were all calculated. It is figured out that Re, Ta and W atoms prefer to substitute Al positions of γ ' phase. It is consistent with the experimental results. The strengthening effect of Re atom on (0 0 1) Ni/Ni3Al interface is stronger than that of Ta and W atoms addition. The order of strengthening effects of Re, Ta and W atoms from our calculations is consistent with relevant experimental observations. By analyzing the charge density difference and the partial density of states, our results show that the hybridization between Re atom and the nearest neighbor Ni atoms is the strongest, which is conducive to explore the essential reason for the different strengthening effects of alloying atoms at electronic level.

中文翻译：

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掺Re、Ta、W的Ni/Ni3Al界面的第一性原理研究

摘要 利用第一性原理密度泛函理论研究了(0 0 1) Ni/Ni3Al 界面合金化与Re、Ta 和W 在Ni 基单晶高温合金中的强化效果。通过在(0 0 1) Ni/Ni3Al界面上放置合金元素，计算出置换形成能、格里菲斯功、广义堆垛层错能、局部态密度和电荷密度差。计算出Re、Ta和W原子更喜欢取代γ'相的Al位置。与实验结果一致。Re原子对(0 0 1) Ni/Ni3Al界面的强化作用强于添加Ta和W原子。根据我们的计算，Re、Ta 和 W 原子的强化作用顺序与相关的实验观察结果一致。