Atomic and electronic structures of the lattice mismatched metal-ceramic interface

This research purposes to investigate the atomic and electronic structures of the Al/TiC(001) interface with lattice misfit using the ab initio pseudopotential approach. A detailed analysis of the relaxed atomic structure reveals that the atoms over the initial unfavourable sites relax to the favourable sites along the lateral plane. The properties of the semicoherent interface can be taken as averages over the different coherent sites. In addition, the interface atoms in relatively favourable regions are dragged near to the interface, while those in unfavourable regions are pushed away from the interface. Therefore, a large warping near the interface is made perpendicular to the lateral plane. The calculated adhesions explain the different wetting results from the viewpoint of structural transition. The subsequent analysis of electronic properties demonstrates that adhesions dominate mainly via the strong Al-C covalent bond.