First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface
The adhesion properties of the TiAl/TiO<sub>2</sub> 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 t...
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| Format: | Article |
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MDPI AG
2020-09-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/10/10/1298 |
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| author | Alexander V. Bakulin Sergey S. Kulkov Svetlana E. Kulkova Stephen Hocker Siegfried Schmauder |
| author_facet | Alexander V. Bakulin Sergey S. Kulkov Svetlana E. Kulkova Stephen Hocker Siegfried Schmauder |
| author_sort | Alexander V. Bakulin |
| collection | DOAJ |
| description | The adhesion properties of the TiAl/TiO<sub>2</sub> 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 TiO<sub>2</sub>(110)<sub>O</sub> 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. |
| first_indexed | 2024-03-10T15:58:42Z |
| format | Article |
| id | doaj.art-4be479c41c6645cc8c611e34592d21c0 |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-03-10T15:58:42Z |
| publishDate | 2020-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj.art-4be479c41c6645cc8c611e34592d21c02023-11-20T15:28:07ZengMDPI AGMetals2075-47012020-09-011010129810.3390/met10101298First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> InterfaceAlexander V. Bakulin0Sergey S. Kulkov1Svetlana E. Kulkova2Stephen Hocker3Siegfried Schmauder4Institute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Sciences, pr. Akademichesky 2/4, Tomsk 634055, RussiaNational Research Tomsk State University, pr. Lenina 36, Tomsk 634050, RussiaInstitute of Strength Physics and Materials Science, Siberian Branch of Russian Academy of Sciences, pr. Akademichesky 2/4, Tomsk 634055, RussiaInstitute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyInstitute for Materials Testing, Materials Science and Strength of Materials, University of Stuttgart, Pfaffenwaldring 32, 70569 Stuttgart, GermanyThe adhesion properties of the TiAl/TiO<sub>2</sub> 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 TiO<sub>2</sub>(110)<sub>O</sub> 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.https://www.mdpi.com/2075-4701/10/10/1298interfaceadhesiontitanium aluminidestitanium dioxideelectronic structurefirst principles calculations |
| spellingShingle | Alexander V. Bakulin Sergey S. Kulkov Svetlana E. Kulkova Stephen Hocker Siegfried Schmauder First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface Metals interface adhesion titanium aluminides titanium dioxide electronic structure first principles calculations |
| title | First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface |
| title_full | First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface |
| title_fullStr | First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface |
| title_full_unstemmed | First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface |
| title_short | First Principles Study of Bonding Mechanisms at the TiAl/TiO<sub>2</sub> Interface |
| title_sort | first principles study of bonding mechanisms at the tial tio sub 2 sub interface |
| topic | interface adhesion titanium aluminides titanium dioxide electronic structure first principles calculations |
| url | https://www.mdpi.com/2075-4701/10/10/1298 |
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