Bonding at Fe(001)/TiC(001) Interface

摘要

The bonding of the interface between bcc Fe(001) and TiC(001) is investigated by means of the extended Huckel tight-binding band structure calculations. Two different interactions, Fe-C and Fe-Ti, are found to be the determinant factors for the adhesion strength at the interface. Higher adhesion properties can be attained when the surface Fe atoms are positioned directly over the surface C atoms of the carbide. This article presents a systematic perspective of the bonding nature at the Fe/TiC interface from a viewpoint of both the Fe-C and Fe-Ti interactions.