Nitrogen Trapping Ability of Hydrogen-Induced Vacancy and the Effect on the Formation of AlN in Aluminum

This paper presents the ternary interaction of N, H, and vacancy point defects and the nitrogen trapping ability of aluminum vacancies induced by hydrogen by means of DFT methods employed in VASP (Vienna Ab initio Simulation Package) and Abinit packages. The obtained vacancy formation energy of 0.65 eV is close to experimental values. Although the N–vacancy complex is unstable with the negative binding energy of −0.51 eV, the stability of H–vacancy–N is proved by the positive binding energy of 0.59 eV and the appearance of the orbital hybridization in the density of state (DOS) of atoms connecting to this complex. Moreover, Al vacancies can trap more than 4 N atoms, which prevents the formation of aluminum nitride and subsequently affects not only the hardness of the Al surface but also many practical applications of AlN coating.