Chemical bonding at the Fe/Tix (X = C, N or O) interfaces

摘要

First principles molecular orbital calculations for the Fe/Tix (X = C, N or O) interfaces have been made by the use of the spin-polarized discrete-variational Xx method. At the interfaces, no significant charge transfer occurs between the Fe and TiX layers. Ionic interactions is small and covalent bonding is predominant at the interface. The interfacial bond strength is stronger when Fe atoms are located on X atoms, that is, the Fe-on-X geometry of the Baker-Nutting orientation relationship. The Fe/TiX bond strength decreases with the rising atomic number of X. The antibonding of the Fe-O bonds at the Fe/TiO interfaces is noteworthy.