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

We perform a first-principles investigation of atomic structures and electronic properties of interfaces between aluminum and ceramics and find that the stable interfaces are those with bonding between Al and metalloid C (or N) atom. We also find that the (111) interfaces possess the largest adhesion energy and that the interfaces between Al and metal carbides (TiC and VC) are more stable than those between Al and metal nitrides (TiN and VN).267