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Journal of Materials Science

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08.02.2024 | Computation & theory

First-principles study on interfacial properties and the electronic structure of the Al(001)/MgAl₂O₄(001) interface

verfasst von: Aiqiong Pan, Wenyan Wang, Hui Zhang, Shiming Hao, Jingpei Xie

Erschienen in: Journal of Materials Science | Ausgabe 6/2024

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Abstract

In this work, the interfacial structure, adhesion properties, and electronic structure of the Al(001)/MgAl₂O₄(001) interface are investigated via density functional theory calculations. Considering different termination atoms and stacking sites, six interfacial models are explored. The results show that the OAlO-terminated O-top stacking configuration has the greatest interfacial adhesion work of 2.51 J m⁻². The nature of bonding between atoms at the Al(001)/MgAl₂O₄(001) interface is determined by analyzing their interfacial electronic structures, such as valence charge density difference, Bader charge, and density of states. The atoms of the Al(001)/MgAl₂O₄(001) OAlO-terminal exhibit not only the Al-Al metal bonding but also ionic bonding. For the O-top and two hollow configurations, Al-O covalent bonding components are also present, which mainly originate from the coupling between the Al-3p and O-2p orbitals. In turn, the OAlO-terminated O-top stacking configuration possesses deeper negative energy bands in the Al-O resonance peaks of the interfacial atoms than the OAlO-terminated hollow stacking configuration, resulting in stronger interfacial bonding. Finally, the OAlO-terminated O-top stacking interface corresponds to the most stable interfacial structure.

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Titel: First-principles study on interfacial properties and the electronic structure of the Al(001)/MgAl2O4(001) interface
verfasst von: Aiqiong Pan
Wenyan Wang
Hui Zhang
Shiming Hao
Jingpei Xie
Publikationsdatum: 08.02.2024
Verlag: Springer US
Erschienen in: Journal of Materials Science / Ausgabe 6/2024
Print ISSN: 0022-2461
Elektronische ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-024-09382-1

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