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A first principles analysis of oxidation in titanium alloys with aluminum and vanadium

Title data

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. Vol. 719 (2022) . - 122026.
ISSN 0039-6028
DOI: https://doi.org/10.1016/j.susc.2022.122026

Abstract in another language

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.

Further data

Item Type: Article in a journal
Refereed: Yes
Keywords: Titanium; Alloying with aluminum and vanadium; Oxygen adsorption and migration; Oxidation; Density functional theory
Institutions of the University: Faculties
Faculties > Faculty of Engineering Science
Faculties > Faculty of Engineering Science > Chair Ceramic Materials
Faculties > Faculty of Engineering Science > Chair Ceramic Materials > Chair Ceramic Materials - Univ.-Prof. Dr.-Ing. Stefan Schafföner
Result of work at the UBT: No
DDC Subjects: 600 Technology, medicine, applied sciences
600 Technology, medicine, applied sciences > 620 Engineering
Date Deposited: 31 Mar 2023 09:13
Last Modified: 31 Mar 2023 09:13
URI: https://eref.uni-bayreuth.de/id/eprint/75731