| Autor: |
Bakulin, Alexander V., Chumakova, Lora S., Matyskina, Ekaterina V., Kulkova, Svetlana E. |
| Předmět: |
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| Zdroj: |
AIP Conference Proceedings; 2023, Vol. 2899 Issue 1, p1-9, 9p |
| Abstrakt: |
Influence of metal impurities of the VB–VIB groups on the oxygen absorption in the doped α2-Ti3Al and γ- TiAl alloys was studied by the projector augmented-wave method within the density functional theory. It was found that all considered atoms prefer to be on the Ti-sublattice. The doping leads to a decrease in the oxygen absorption energy, mainly due to the chemical contribution. The effect of the distance between impurity atoms on the interaction energy between them was also investigated. For both alloys, the most energetically preferred configurations of the impurity atoms were determined. The influence of two impurity atoms in these configurations on the oxygen absorption energy was evaluated. It was established that in the case of the Ti3Al alloy, this effect is additively enhanced and can be estimated as the sum of the effects of single atoms with accuracy of at least 91%. For the TiAl alloy, the effect of two impurity atoms is close to the effect of one nearest atom. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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