Affiliation:
1. State Key Laboratory for Mechanical Structure Strength and Vibration, Department of Engineering Mechanics, Xi’an Jiaotong University, Xi’an 710049, China
Abstract
The tensile strength and fracture properties of the c-ZrO2(001)/α-Al2O3(11¯02) interfaces were investigated by first-principle tensile simulations. Models with different stacking sequences of c-ZrO2(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-ZrO2(001), and the c-ZrO2(001)/α-Al2O3(11¯02) 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 ZrO2 and Al2O3 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.
Funder
National Natural Science Foundation of China
Subject
Fluid Flow and Transfer Processes,Computer Science Applications,Process Chemistry and Technology,General Engineering,Instrumentation,General Materials Science