This paper systematically investigates the site preference and mechanical and electronic properties of L1₀ CoNi alloys doped with transition metal elements by first-principles calculations. The goal is to determine the elements that can improve the properties of nickel–cobalt alloys. The results of the formation enthalpy $\Delta$ ${\mathit{H}}_f$ and substitution enthalpy ${\mathit{E}}_{\mathrm{site}}$ illustrate that a large portion of the doping elements tends to substitute at the Co sites and form Co₇MNi₈, except Cr, Os, Ir and Pt. According to the mechanical properties results, only the Cr, Os and Ir additions form Co₈Ni₇Cr, Co₈Ni₇Os and Co₈Ni₇Ir, respectively, which remarkably improve the mechanical properties. The anisotropy of the directional Young’s modulus and acoustic velocities predict that these alloys are all anisotropic materials. In addition, the thermal properties are studied, and the Debye temperature ${\Theta }_{\mathrm{D}}$ and minimum thermal conductivity ${\mathit{k}}_{\min }$ reveal that only the Cr doping results in the formation of Co₈Ni₇Cr and improves the thermal conductivity in all directions. The density of states (DOS), crystal orbital Hamilton population (COHP) and electron location function (ELF) are calculated to elucidate the origin of the mechanical properties of the CoNi alloys. The results indicate that the strengthening effects of doping elements, such as Cr, are attributed to the enhanced covalent characteristic between the Co (or Ni) and Cr atoms. In summary, it is found that Cr, Os and Ir have good solid solution effects in the CoNi alloys, which is worthy of further study.

通过第一性原理计算，系统地研究了过渡金属元素掺杂的L1 ₀ CoNi合金的位置偏好和力学性能和电子性能。目的是确定可以改善镍钴合金性能的元素。形成焓的结果$\Delta$ ${\mathit{H}}_F$ 和替代焓 ${\mathit{Ë}}_{\mathrm{现场}}$举例说明，除了Cr，Os，Ir和Pt之外，大部分掺杂元素都倾向于在Co位点处取代并形成Co ₇ MNi ₈。根据机械性能结果，仅Cr，Os和Ir添加物分别形成Co ₈ Ni ₇ Cr，Co ₈ Ni ₇ Os和Co ₈ Ni ₇ Ir，从而显着改善了机械性能。定向杨氏模量和声速的各向异性预测这些合金都是各向异性材料。此外，还研究了热性能和德拜温度${\Theta }_{\mathrm{d}}$ 和最小的热导率 ${\mathit{ķ}}_{\mathrm{分}}$揭示了仅Cr掺杂导致形成Co ₈ Ni ₇ Cr并改善了所有方向上的热导率。计算状态密度（DOS），晶体轨道汉密尔顿族（COHP）和电子定位函数（ELF）来阐明CoNi合金力学性能的起源。结果表明，掺杂元素（例如Cr）的增强作用归因于Co（或Ni）和Cr原子之间增强的共价特性。综上所述，发现Cr，Os和Ir在CoNi合金中具有良好的固溶效果，值得进一步研究。