Abstract
The ideal mechanical shear properties and sliding characteristics of c-ZrO2(001)/α-Al2O3(11¯02) interfaces are examined through simulated shear deformations using first-principles calculations. We investigate three types of interface models, abbreviated as O-, 2O-, and Zr- models, when shear displacements are applied along the <11¯01> and <112¯0> directions of their Al2O3 lattice. The theoretical shear strength and unstable stacking energy of the ZrO2/Al2O3 interfaces are discussed. In the process of the ZrO2/Al2O3 interfacial shear deformation, we find that the sliding of the ZrO2 atomic layers, accompanied by the shifting of Zr atoms and Al atoms near the interface, plays a dominant role; in addition, the ZrO2/Al2O3 interfaces fail within the ZrO2 atomic layer. Among the three models, the O- model exhibits the strongest shear resistance; whereas the Zr- model is the most prone to slip. Furthermore, their tensile and shear strengths are compared; moreover, their potential applications are provided.
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