Mo元素对TiC(100)/α-Fe(100)界面稳定性及电子特性影响的第一性原理计算

First-principles Calculation on Influence of Mo on Stability and Electronic Properties of TiC（100）/α-Fe（100） Interface

摘要: 采用基于密度泛函理论的第一性原理方法，研究了Mo元素对TiC(100)/Fe(100)界面稳定性和电子特性的影响。建立了Mo元素处于5种不同位置的掺杂TiC(100)/Fe(100)界面模型，采用界面粘附功和界面掺杂能评价了Mo元素对界面稳定性的影响，采用差分电荷密度、Mulliken布居和态密度分析了其对电子特性的影响。结果表明：Mo原子掺杂II位置模型的界面粘附功最大，界面掺杂能最小，界面结构最为稳定。其界面处Fe原子与Mo原子呈强金属键，与C原子呈强共价键-离子建特征。

Abstract: The effects of Mo on the stability and electronic properties of TiC（100）/Fe（100） interface were investigated by means of first-principles methods. The TiC（100）/Fe（100） interface with Mo doped in five different positions were established.The influence of Mo on the interface stability was evaluated by interface adhesion work, interface energy and fracture work,and its influence on the electronic properties was analyzed by electron density difference, Mulliken population and density of states. The results show that the interface adhesion work of the Mo doped in position II is the largest, and the interface doping energy is the smallest, indicating that the interface structure is the most stable. The Fe atom and Mo atom present strong metal bonds at the interface, and build strong covalent-ion bonds with C atom.