Atomic structures and electronic properties of interfaces between aluminum and carbides/nitrides: A first-principles study

We perform a first-principles investigation of the atomic structures and electronic properties of interfaces between aluminum and four kinds of ceramics, TiC, TiN, VC and VN, under three orientations (001), (110) and (111). We find that the stable interfaces are those with bonding between Al atom and metalloid C (or N) atom, which is attributed to the overlap of p states of Al and d states of metalloid atoms at Femi level forming covalent components. Among the interfaces with the three orientations, the (111) interfaces are found to possess the largest adhesion energy in that the stacking of atoms follows intrinsic atomic distribution and this interfacial bonding is relatively strong. It is also found that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).