Interface structure between Nb thin film and MgO(112) substrate: A first-principles prediction
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...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | en en |
| Published: |
Frontiers Media SA
2023
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| Subjects: | |
| Online Access: | https://eprints.ums.edu.my/id/eprint/36051/1/ABSTRACT.pdf https://eprints.ums.edu.my/id/eprint/36051/2/FULL%20TEXT.pdf https://eprints.ums.edu.my/id/eprint/36051/ https://doi.org/10.3389/fmats.2023.1158697 |
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| Summary: | 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. |
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