Overlayer and superlattice studies of metal/ceramic interfaces: Fe/TiC

Adhesion and magnetism at the Fe(001)/TiC(001) interface, studied by first-principles calculations using the full-potential linearized augmented plane wave method, show that the interfacial Fe and C atoms can form significantly strong covalent bonding, which makes the interface structure with Fe sitting on top of C as the most stable structure for both overlayers and superlattices. Due to this strong bonding, the first layer of Fe at the interface shows a considerably reduced magnetic moment (-20%), while the second layer almost recovers its bulk value. The interface C atom has a negative spin polarization, while the interface Ti atom has a positive magnetic moment. (C) 2003 American Institute of Physics.