Atomic level insights into the Ti2AlC oxidation mechanism by the combination of density functional theory and ab initio molecular dynamics calculations

Abstract

Ti2AlC oxidation mechanism was investigated by density functional theory (DFT) and ab initio molecular dynamics (AIMD). DFT results showed that the most stable adsorption site was HCP hollow sites, followed by FCC. O atom gained electrons, while Al atom lost electrons through the hybridisation of O-p and Al-s/p orbitals. AIMD results show that O2 molecule gradually dissociated into O atoms at 1273 K and formed Al-Ti mixed oxide film. The hybridisation between O-p and Al-s/p orbitals formed Al-O bond, while the hybridisation of O-p and Ti-d orbitals formed Ti-O bond.