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

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.