Insights into heterogeneous nucleation interface of Y2O3//NbN via first principles calculation

The heterogeneous nucleation interface between Y2O3 and NbN was investigated by first principles method in this paper. The different low index interfaces mismatch degrees of Y2O3//NbN were calculated. Then, the interface models of Y2O3//NbN were constructed, and their interface properties were analyzed. The results show that the mismatch degree of Y2O3(111)//NbN(110) interface is the smallest, which is 7.61%. It reveals the effectiveness of Y2O3 as the heterogeneous nucleation nucleus of NbN is medium. Four interface models of Y2O3(111)//NbN(110) interface are constructed, namely Y-NbNI, Y-NbNII, O-NbNI and O-NbNII interfaces. Among them, the adhesive work of O-NbNII interface is the largest, which is 6.26 J/m2, and its interface energy is the smallest, which is -3.08 J/m2. The O-NbNII interface mainly involves the binding of Nb-O ionic bonds, and N -O covalent bonds. Therefore, Y2O3 can serve as the heterogeneous nucleation nucleus of NbN, and the O-NbNII interface is the most stable one.