First principles investigation of in-situ NiAl(110)/Ag(111) and NiAl(110)/MoO3(010) heterogeneous interfaces behavior in composite coatings

The interface properties of in-situ NiAl(110)/Ag(111) and NiAl(110)/MoO3(010) heterogeneous interfaces were systematically studied by first-principles calculation method. The interfacial adhesion work, interfacial energy, Mulliken bond population and partial density of states were analyzed, and the bonding mechanism were revealed from the atomic and electronic perspective. The results show that the NiAl(110)/Ag(111) heterogeneous interfaces with OB-NiAl stacking site and the NiAl(110)/MoO3(010) heterogeneous interfaces with OT-Al stacking site are the most stable interface structures with maximum interfacial adhesion work (1.602 J/m2 and 2.833 J/m2, respectively) and minimum interfacial energy (0.7391 J/m2 and -0.8154∼0.7796 J/m2, respectively). Furthermore, charge density differences, partial density of states and Mulliken bond population analysis indicates that the interface bonding mechanism of NiAl (110)/Ag(111) heterogeneous interface is dominated by Al-Ag covalent bonds, and the bonding mechanism of NiAl(110)/MoO3(010) heterogeneous interface is mainly the combination of Al-O ionic bonds and Al-Mo covalent bonds.