First-principles calculation on the adhesion strength, fracture mechanism, interfacial bonding of the NiTi (111)//α-Al2O3 (0001) interfaces

NiTi//Al2O3 composites have many advantages such as large elasticity, superior hardness and wear resistance. But there is little information available about the novel adhesion strength, fracture mechanism and interfacial bonding of NiTi//Al2O3 composites at the atomic scale. Therefore, the work of adhesion (Wad), interfacial energy (γ) and electronic structure of NiTi(111)//α-Al2O3(0001) interfaces have been calculated using first-principles calculations. For the models with the same stacking site, O-terminated interfaces have larger Wad and smaller γ than Al-terminated interfaces. For the models with same termination, the stability of Ni(Ti)-Al interfaces decreases with the order of HCP > MT > OT, while the stability of Ni(Ti)-O interfaces decreases as MT > HCP > OT. The Ti-O-MT interface belongs to the most stable interfacial configuration with the smallest interface energy among all studied interfaces. Using Griffith's theory, it is predicted that the mechanical failure of NiTi//α-Al2O3 interfaces are inclined to initiate in the interior of NiTi bulk or at the interface rather than Al2O3 side in most cases. Furthermore, density of states and electron density difference analysis indicate that the dominant interfacial adhesion mechanism for the NiAl interfaces is the formation of mainly metallic TiAl and NiAl bonds, while the TiO interface exhibits mixed covalent/ionic character with higher interfacial binding strength. The interface energies of Ni-Al2-HCP2 and Ti-Al2-HCP2 configurations at 298 K are increased with the increasing of the partial pressure of oxygen, indicating their thermodynamic stabilities are decreased in the oxygen rich condition. Meanwhile, the Ni-O-MT and Ti-O-MT interfaces are stabilized by increasing the partial pressure of oxygen. [Display omitted] •NiTi//α-Al2O3 interfaces were studied to reveal their adhesion strength, fracture mechanism and interfacial bonding.•Ti-O-MT interface is the most stable interfacial configuration with the smallest interface energy of 2.07 J/m2.•The mechanical failure are inclined to initiate in the interior of NiTi bulk rather than the interface.