Electronic structure, bonding, and mechanical strength at the α-Al 2 O 3 (0001)/L12-Al3Zr 2-Al 3 Zr (111) interface by first-principles calculations

The interface adhesion energy, interfacial energy, charge density difference, local density of states, and first- principles computational tensile test of alpha-Al2O3 2 O 3 (0001)/L12-Al3Zr 2-Al 3 Zr (111) interface were investigated by first- principles calculations. The dominant factors affecting the interfacial bond strength are the type of chemical bonds and the number of electronic orbital hybrids at the interface. The first-principles computational tensile test demonstrates that Al-fcc and Al2-hcp configurations fracture at the interface, while the O-fcc configuration fractures at the Al3Zr 3 Zr slab rather than at the interface and has the best tensile strength. The proposed interface bonding criteria were based on the analysis of the Al2O3/Al3Zr 2 O 3 /Al 3 Zr interface bonding data. These criteria will guide the establishment of the interface model. These results will provide theoretical guidance for understanding the failure mechanism of the Al2O3/Al3Zr 2 O 3 /Al 3 Zr interface and designing new interfaces.