Non-compact oxide-island growth induced by surface phase transition of the intermetallic NiAl during vacuum annealing

Structural characteristics of Al2O3 ultra-thin films supported on the NiAl(100) substrate from DFTB-aided global optimization

“…26,28,29,31,32 However, since the observed films result from the selective oxidation of an alloy surface, in which Al is preferentially oxidized while the other component does not react with oxygen, the complex effects due to initial alloy oxidation, film growth, and alloy degradation may obviously impact the final film structure. 29,[32][33][34][35][36] Despite a long-lasting interest and many experimental studies, the observed structure of alumina films has not yet been the subject of a thorough theoretical investigation. Little is known on their precise composition, their surface and interface terminations, as well as on reasons (thermodynamics vs kinetics) of the formation of the θ phase on the NiAl(100) substrate.…”