| Summary: | The tensile strength and fracture properties of the c-ZrO2(001)/α-Al<sub>2</sub>O<sub>3</sub>(<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>02</mn></mrow></semantics></math></inline-formula>) interfaces were investigated by first-principle tensile simulations. Models with different stacking sequences of c-ZrO<sub>2</sub>(001) were examined. The theoretical tensile strength and work of adhesion were present. It was found that the adhesive strength of the interface was strongly influenced by the termination of c-ZrO<sub>2</sub>(001), and the c-ZrO<sub>2</sub>(001)/α-Al<sub>2</sub>O<sub>3</sub>(<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>02</mn></mrow></semantics></math></inline-formula>) interfaces adhered weakly. Then, variations of the atomic bonds were observed to clarify the fracture characteristics of the interfaces. Our study indicates that the fracture modes of the O- and Zr-model tend to be ductile fractures, while the fracture mode of the 2O-model is a brittle fracture. Furthermore, all three models were completely separated along the intermediate layer between the initial ZrO<sub>2</sub> and Al<sub>2</sub>O<sub>3</sub> slabs. Finally, we compared our results with those available in the published literature, and the potential application of the first-principle results will be further discussed.
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