The effects of small atom impurities (B, C, N, O) segregation at the γ-TiAl/α₂-Ti₃Al interface were studied employing density functional theory (DFT) method. Energetic and bonding properties of the most stable interstitial configuration in the TiAl(111)/Ti₃Al(0001) interface with and without segregated solutes were investigated.

Results found that the octahedral interstices are energetically the preferential location for interstitial impurities at the TiAl/Ti₃Al interface. Based on the data of interfacial energy, alloying with B and C atoms can destabilize the γ/α₂ interface, while N and O atoms are beneficial for the stability by reducing the interface energy compared to the pure γ/α₂ one. The most expected reductions are found for O impurity that makes the best stability. Besides, the calculation results of cleavage energy indicate that the segregation of B, N, and O will strengthen the γ/α₂ interface, while the presence of C can maximally improve the ductility. Furthermore, charge density difference was computed to analyze interfacial atomic bonding behaviors. The mechanical properties are expected to be greatly improved in TiAl alloys reinforced wear-resistance coating and other functional devices after adding micro-alloying elements.

的小杂质原子的影响（B，C，N，O）偏析在γ-TiAl金属/α ₂ -Ti ₃ A1接口进行了研究使用密度泛函理论（DFT）方法。研究了在有和没有分离溶质的情况下，TiAl（111）/ Ti ₃ Al（0001）界面中最稳定的间隙构型的能量和键合性能。

结果发现，八面体间隙在能量上是TiAl / Ti ₃ Al界面上间隙杂质的优先位置。基于界面的能量的数据，具有B和C原子的合金化可以破坏该γ/α ₂接口，而N和O的原子比纯γ/α是用于稳定性有益通过降低界面能量₂之一。对O杂质的还原预期最理想，它可以实现最佳稳定性。此外，解理能量的计算结果表明，B，N，和O的偏析会强化γ/α ₂界面，而C的存在可以最大程度地改善延展性。此外，计算电荷密度差以分析界面原子键合行为。加入微合金元素后，TiAl合金增强耐磨涂层和其他功能性器件的机械性能有望大大提高。