Effect of Nb on plasticity and oxidation behavior of TiAlNb intermetallic compound by density functional theory
| Autor: | Yan-feng Li, Song-shan Ma, Zhao-quan Song, Hui Xu |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
education.field_of_study
Materials science Bond strength Mechanical Engineering Population Intermetallic Thermodynamics Electronic structure Mechanics of Materials Computational chemistry Covalent bond Density of states General Materials Science Density functional theory Electronic band structure education |
| Zdroj: | Journal of Central South University of Technology. 17:674-682 |
| ISSN: | 1993-0666 1005-9784 |
| DOI: | 10.1007/s11771-010-0539-8 |
| Popis: | Based on the pseudo potential plane-wave method of density functional theory (DFT), Ti1−x Nb x Al ( x =0, 0.062 5, 0.083 3, 0.125, 0.250) crystals’ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M (M=Ti, Al) and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAlNb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%–12.5% (mole fraction). |
| Databáze: | OpenAIRE |
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