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Uwanyuze, R. Sharon ; Alpay, S. Pamir ; Schafföner, Stefan ; Sahoo, Sanjubala:
A first principles analysis of oxidation in titanium alloys with aluminum and vanadium.
In: Surface Science.
Bd. 719
(2022)
.
- 122026.
ISSN 0039-6028
DOI: https://doi.org/10.1016/j.susc.2022.122026
Abstract
We carry out first principles computations to understand mechanisms of oxygen accommodation on titanium surfaces doped with aluminum and vanadium. Our findings provide explanation in an atomistic level on why titanium alloys such as Ti-6Al-4 V (6 wt. % Al, 4 wt. % V, balance Ti) have a better oxidation resistance than commercially pure titanium. We determine the ground state positions, the related formation (adsorption) energies of oxygen atoms, their migration pathways into the bulk. We also explore the correlation between the concentration-dependent configurational stability of the alloyed surface with the oxygen migration energy. Our results show that oxygen atoms are concentrated on the surface and occupy face centered cubic hollow sites. A relatively high energy barrier for oxygen migration into the titanium lattice is found, indicating that such dopants provide a passivating effect in oxidizing environments.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Keywords: | Titanium; Alloying with aluminum and vanadium; Oxygen adsorption and migration; Oxidation; Density functional theory |
| Institutionen der Universität: | Fakultäten Fakultäten > Fakultät für Ingenieurwissenschaften Fakultäten > Fakultät für Ingenieurwissenschaften > Lehrstuhl Keramische Werkstoffe Fakultäten > Fakultät für Ingenieurwissenschaften > Lehrstuhl Keramische Werkstoffe > Lehrstuhl Keramische Werkstoffe - Univ.-Prof. Dr.-Ing. Stefan Schafföner |
| Titel an der UBT entstanden: | Nein |
| Themengebiete aus DDC: | 600 Technik, Medizin, angewandte Wissenschaften 600 Technik, Medizin, angewandte Wissenschaften > 620 Ingenieurwissenschaften |
| Eingestellt am: | 31 Mär 2023 09:13 |
| Letzte Änderung: | 31 Mär 2023 09:13 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/75731 |