Abstract:
The stability and electronic properties of TiC(100)/Fe(100) interface were investigated by first-principles methods. Four interface models with different atomic stacking sequences were established. The interface stability was evaluated by interface adhesion work, interface energy and fracture work, and the electronic properties were analyzed by electron density difference, Mulliken population and density of states. The results show that the interface adhesion work of the Fe on C model is largest and the interface energy is smallest, which indicate that the interface structure is the most stable. The bonding between Fe and C atoms at the interface is strongest, showing a strong covalent bond, which is mainly contributed by the hybrid conjugation of the 3d orbital of the Fe atom and the 2p orbital of the C atom.