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Inicio  /  Applied Sciences  /  Vol: 12 Par: 17 (2022)  /  Artículo
ARTÍCULO
TITULO

First-Principles Investigation of the Shear Properties and Sliding Characteristics of c-ZrO2(001)/a-Al2O3( 1 1 ¯ 02 ) Interfaces

Zeying Bao and Fulin Shang    

Resumen

The ideal mechanical shear properties and sliding characteristics of c-ZrO2(001)/a-Al2O3(11&#xAF;02" role="presentation">11_0211¯02 1 1 ¯ 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&#xAF;01" role="presentation">11_0111¯01 1 1 ¯ 01 > and <112&#xAF;0" role="presentation">112_0112¯0 11 2 ¯ 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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