The segregation behavior of elements at the Ti/TiFe coherent interface were studied by first-principles calculation. The effect of elements on nucleation, growth, and coarsening of the TiFe precipitate were analyzed by calculation of segregation energy, interfacial energy and diffusion rate. The results show that Ni, Co, Cu, V and Mo atoms have the obvious tendency to segregate towards the interface. Cr and Mn prefer to accumulate in the TiFe precipitate while Al to be energetically more favorable to enrich in Ti matrix. The mechanism of the above different segregation phenomena of the elements at the coherent Ti/TiFe interface was also analyzed and the corresponding thermodynamic driving force was proposed. The interfacial segregation results in the reduction of interface energy. Titanium alloys containing with V and Co elements are more conducive to the nucleation of TiFe precipitate from the Ti matrix. The coarsening of TiFe precipitate is effectively modified by addition of the Co, Ni and Al.

通过第一性原理计算研究了Ti/TiFe共格界面元素的偏析行为。通过计算偏析能、界面能，分析了元素对TiFe析出相形核、长大和粗化的影响和扩散率。结果表明，Ni、Co、Cu、V和Mo原子有明显的向界面偏析的趋势。Cr 和 Mn 更倾向于在 TiFe 沉淀物中积累，而 Al 更有利于在 Ti 基体中富集。还分析了上述元素在共格Ti/TiFe界面处不同偏析现象的机理，并提出了相应的热力学驱动力。界面偏析导致界面能降低。含V、Co元素的钛合金更有利于TiFe析出物从Ti基体中形核。通过添加Co、Ni和Al，TiFe析出物的粗化得到有效改善。