First Principles Study of Bonding Mechanisms at the TiAl/TiO2 Interface
| Autor: | S. S. Kulkov, Svetlana E. Kulkova, Stephen Hocker, Siegfried Schmauder, Alexander V. Bakulin |
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| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
lcsh:TN1-997
Work (thermodynamics) titanium aluminides Materials science Alloy Oxide 02 engineering and technology Electronic structure engineering.material 01 natural sciences chemistry.chemical_compound 0103 physical sciences General Materials Science Spallation Composite material 010306 general physics lcsh:Mining engineering. Metallurgy first principles calculations titanium dioxide Metals and Alloys Adhesion 021001 nanoscience & nanotechnology electronic structure adhesion Chemical bond chemistry engineering Projector augmented wave method interface 0210 nano-technology |
| Zdroj: | Metals Volume 10 Issue 10 Metals, Vol 10, Iss 1298, p 1298 (2020) |
| ISSN: | 2075-4701 |
| DOI: | 10.3390/met10101298 |
| Popis: | The adhesion properties of the TiAl/TiO2 interface are estimated in dependence on interfacial layer composition and contact configuration using the projector augmented wave method. It is shown that a higher value of the work of separation is obtained at the interface between the Ti-terminated TiAl(110) surface and the TiO2(110)O one than at that with the Al-terminated alloy. An analysis of structural and electronic factors dominating the chemical bonding at the interfaces is carried out. It is shown that low bond densities are responsible for low adhesion at both considered interfaces, which may affect the spallation of oxide scale from the TiAl matrix. |
| Databáze: | OpenAIRE |
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