Iridium (Ir) has an extremely high melting point (2443 °C), high chemical stability and is one of the most promising high-temperature materials. However, Ir is more difficult to process compared with other face-centered cubic metals, such as Ni and Al, which limits its applications. To solve this problem, we study the effect of 32 alloying elements (X) on stacking fault energy of dilute Ir-based alloys generated by shear deformation using the first-principles calculations. The investigation reveals that there are many alloying elements studied herein decrease the stacking fault energy of face-centered cubic (fcc) Ir, and the most effective element in reducing stacking fault energy of fcc Ir is Zn. The microscopic mechanism is caused by electron redistribution in the local stacking fault area. These results are expected to provide valuable guidance for the further design and application of Ir-based alloys.

铱（Ir）具有极高的熔点（2443°C），高化学稳定性，是最有前途的高温材料之一。然而，与其他以面心为中心的立方金属（例如Ni和Al）相比，Ir的加工更加困难，这限制了其应用。为了解决这个问题，我们使用第一性原理计算研究了32种合金元素（X）对剪切变形产生的稀Ir基合金的堆垛层错能的影响。研究表明，本文研究的许多合金元素可降低面心立方（fcc）Ir的堆垛层错能，而减少fcc Ir的堆垛层错能最有效的元素是Zn。微观机制是由局部堆垛层错区域中的电子再分布引起的。