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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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Insights into heterogeneous nucleation interface of Y2O3NbN via first principles calculation.pdf - Accepted Version Available under License Creative Commons Attribution Non-commercial No Derivatives. Download (2MB) | Preview |
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: | 11 Mar 2025 00:50 |
| DOI or ID number: | 10.1016/j.mtcomm.2024.108583 |
| URI: | https://researchonline.ljmu.ac.uk/id/eprint/22763 |
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