Interface structure between Nb thin film and MgO(112) substrate: A first-principles prediction

Jun Yang and Pak, Yan Moh and Saturi Baco and Yongzhong Jin and Yong Fang and Hongxiang Zong (2023) Interface structure between Nb thin film and MgO(112) substrate: A first-principles prediction. Frontiers in Materials, 10. pp. 1-5. ISSN 2296-8016

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The crystal orientation of ceramic substrates is an important factor affecting the interface structure of metal/ceramic composite materials. However, there is little information about the interface composed of metal films and ceramic substrates with a high-index plane. In this work, we predicted the interface structure between a Nb film and a MgO(112) substrate by calculating the interface separation works of different interface models by using the first-principles calculation method. The results showed that the preferred growth direction is Nb [120], and that the value of the interface separation work is 0.35 eV/Å2. The lattice mismatch between the film and substrate is less than 3%, implying that a coherent interface type is highly realizable in Nb/MgO(112). Furthermore, we analyzed the interface structures of Nb/MgO(100), Nb/MgO(110), Nb/MgO(111), and Nb/MgO(112) and found that the unique atomic configuration of the MgO substrate is the main factor determining the preferred interface structure of Nb/MgO.

Item Type: Article
Keyword: Interface structure, Coherent interface, Nb/MgO(112), High-index plane, First-principles calculation.
Subjects: Q Science > Q Science (General) > Q1-390 Science (General)
Department: FACULTY > Faculty of Science and Natural Resources
Date Deposited: 21 Jul 2023 14:41
Last Modified: 21 Jul 2023 14:41

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