Excellent high-temperature mechanical properties of Ni-based single crystal superalloys (NSCSs) are attributed to the yield strength anomaly of Ni$_{3}$Al that is intimately related to generalized stacking fault energies (GSFEs). Therefore, clarifying the effects of alloying elements on the GSFEs is of great significance for alloys design. Here, by means of ab initio density functional theory calculations, we systematically calculated the GSFEs of different slip systems of Ni and Ni$_{3}$Al without and with alloying elements using the alias shear method. We obtained that for Ni, except for magnetic elements Mn, Fe, and Co, most of alloying elements decrease the unstable stacking fault energy ($\gamma_{usf}$) of the $[01\bar{1}](111)$ and $[11\bar{2}](111)$ slip systems and also decrease the stable stacking fault energy ($\gamma_{sf}$) of the $[11\bar{2}](111)$ slip system. For Ni$_{3}$Al, most of alloying elements in groups IIIB-VIIB show a strong Al site preference. Except for Mn and Fe, the elements in groups VB-VIIB and the first column of group VIII increase the values of $\gamma_{usf}$ of different slip systems of Ni$_{3}$Al. On the other hand, the elements in groups IIIB-VIIB also increase the value of $\gamma_{sf}$. We found that Re is an excellent strengthening alloying element that significantly increases the slip barrier of the tailing slip process for Ni, and also enhances the slip barrier of the leading slip process of three slip systems for Ni$_{3}$Al. W and Mo exhibit similar effects as Re. We predicted that Os, Ru, and Ir are good strengthening alloying elements as well, since they show the strengthening effects on both the leading and tailing slip process for Ni and Ni$_{3}$Al.

中文翻译：

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合金元素对 Ni 和 Ni$_3$Al 广义堆垛层错能影响的综合从头算研究

镍基单晶高温合金 (NSCSs) 优异的高温机械性能归因于 Ni$_{3}$Al 的屈服强度异常，这与广义堆垛层错能 (GSFEs) 密切相关。因此，阐明合金元素对GSFEs的影响对于合金设计具有重要意义。在这里，通过从头算密度泛函理论计算，我们使用别名剪切法系统地计算了 Ni 和 Ni$_{3}$Al 不同滑移系在不含和含有合金元素的情况下的 GSFE。对于 Ni，除了磁性元素 Mn、Fe 和 Co 之外，我们得到了这一点，大多数合金元素降低了 $[01\bar{1}](111)$ 和 $[11\bar{2}](111)$ 滑移系统的不稳定堆垛层错能 ($\gamma_{usf}$)并且还降低了 $[11\bar{2}](111)$ 滑移系统的稳定堆垛层错能 ($\gamma_{sf}$)。对于Ni$_{3}$Al，大多数IIIB-VIIB族合金元素表现出强烈的Al位点偏好。除Mn和Fe外，VB-VIIB族和VIII族第一列元素增加了Ni$_{3}$Al不同滑移系的$\gamma_{usf}$值。另一方面，IIIB-VIIB族元素也增加了$\gamma_{sf}$的值。我们发现Re是一种优良的强化合金元素，它显着增加了Ni尾部滑移过程的滑移势垒，也增强了Ni$_{3}$Al三个滑移系前导滑移过程的滑移势垒。W 和 Mo 表现出与 Re 相似的效果。我们预测 Os、Ru 和 Ir 也是良好的强化合金元素，因为它们显示出对 Ni 和 Ni$_{3}$Al 的前导和尾部滑移过程的强化效果。