Research on the electronic properties of TiB2/γ-Fe(111) and TiB2/Ni(111) interfaces

[Display omitted] In order to explore the interfacial bonding mechanisms of TiB2/γ-Fe and TiB2/Ni in the composites, the adhesion work, electronic properties and fracture toughness of the TiB2(001)/ γ-Fe(111) and TiB2(001)/Ni(111) interfaces were investigated using first-principles calculations. The...

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Veröffentlicht in:Computational materials science 2024-09, Vol.244, p.113261, Article 113261
Hauptverfasser: Shi, Yaochen, Lu, Zhiyi, Nie, Yufei, Duan, Haitao, Wang, Chaoqun, Du, Yingyu, Ding, Ning
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Sprache:eng
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Zusammenfassung:[Display omitted] In order to explore the interfacial bonding mechanisms of TiB2/γ-Fe and TiB2/Ni in the composites, the adhesion work, electronic properties and fracture toughness of the TiB2(001)/ γ-Fe(111) and TiB2(001)/Ni(111) interfaces were investigated using first-principles calculations. The results reveal that the surface energy of the TiB2 surface at the B-terminated is the smallest and the constructed TiB2(001)/ γ-Fe(111) interface has the largest adhesive energy. The electronic structures of the TiB2(001)/γ-Fe(111) and TiB2(001)/Ni(111) interfaces reveal that bonding at the interfaces is provided by the B-2p orbitals with the Fe-3d and Ni-3d orbitals, respectively, and that the formation of Fe-B and Ni-B covalent/ionic bonds is the main source of bonding and interaction. The bonding and strength of Fe-B in the TiB2(001)/γ-Fe(111) interface is stronger than that in the TiB2(001)/Ni(111) interface, which is due to the higher charge density accumulation of Fe atoms at the TiB2(001)/γ-Fe(111) interface. Using Griffith’s theory, the TiB2(001)/γ-Fe(111) interface is inferred to have the strongest fracture toughness. This study suggests that the chemical bonding stronger Fe-B bonds result in a high bond strength and a more stable interfacial structure at the TiB2(001)/ γ-Fe(111) interface, leading to better resistance to cracking in practice.
ISSN:0927-0256
DOI:10.1016/j.commatsci.2024.113261