新型钴基高温合金的力学性能和高温稳定性在很大程度上依赖于析出相与基体之间的界面特性。本文通过第一性原理计算，系统研究了合金元素对L12-γ′/γ 和 D019-χ/γ 两类相界面演化行为的影响。明确了了合金元素在相界面附近的优先析出位置，并全面评估了其对析出相成核与生长的影响。研究结果表明，Mo 和 Ta 能显著增强析出相与基体之间界面的稳定性。相比之下，Al 和 Ni 的添加则倾向于削弱界面强度，抑制D019-χ相形核。电荷分析结果显示，合金元素掺杂对界面强度的增强主要源于其提高了界面金属键的强度。此外，研究还考察了不同合金元素对扩散行为的影响，并通过实验加以验证。上述研究成果为开发具有优异性能的新型钴基高温合金提供了重要理论依据。

The mechanical properties and thermal stability of novel Co-based superalloys are critically dependent on the interface characteristics between precipitates and matrix. The influence of alloying elements on the evolutions of L12-γ′/γ and D019-χ/γ interfaces was systematically investigated by first-principles calculations. The preferred precipitation sites of alloying elements near the phase interface were identified, and their effects on nucleation and growth of precipitates were comprehensively evaluated. The results demonstrate that Mo and Ta significantly enhance the stability of interface between precipitates and matrix. In contrast, the addition of Al and Ni tends to weaken the stability of interface and inhibit D019-χ phase nucleation. The charge analysis reveals that the strengthening effect of alloying element doping on interfacial strength is primarily attributed to the enhancement of metal bond strength across the interface. Furthermore, the impact of various alloying elements on diffusion behavior was also examined and experimentally verified. These findings provide valuable insights for the development of novel Co-based superalloys with superior performance.