Zheng, H, Zhao, C, He, Q, He, Y, Ren, X, Guo, J and Qingxiang, Y (2024) Insights into heterogeneous nucleation interface of Y2O3//NbN via first principles calculation. Materials Today Communications, 39. pp. 1-12.

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Abstract

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 6.26J/m2, and its interface energy is the smallest, which is -3.08J/m2. The O-NbNII interface mainly involves the binding of N-Y, 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.

Item Type:	Article
Subjects:	T Technology > TA Engineering (General). Civil engineering (General)
Divisions:	Engineering
Publisher:	Elsevier
SWORD Depositor:	A Symplectic
Date Deposited:	11 Mar 2024 11:21
Last Modified:	26 Mar 2024 13:45
DOI or ID number:	10.1016/j.mtcomm.2024.108583
URI:	https://researchonline.ljmu.ac.uk/id/eprint/22763

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