First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO sub(2) interface

First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO sub(2) interface

Influence of defects (Ti vacancy and Nb dopant) on the bonding of TiAl/TiO sub(2) interface was studied via first-principles calculations. It was shown that the bonding strength and the stability of TiAl/TiO sub(2) interface were weakened by the presence of Ti vacancy and dopant Nb. The defects coul...

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Veröffentlicht in:Intermetallics 2014-06, Vol.49, p.1-6
Hauptverfasser: Song, Y, Xing, F J, Dai, J H, Yang, R
Format: Artikel
Sprache:eng
Schlagworte:
Aluminides
Intermetallics
Niobium
Titanium
Titanium aluminides
Titanium base alloys
Titanium compounds
Titanium dioxide
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Zusammenfassung:Influence of defects (Ti vacancy and Nb dopant) on the bonding of TiAl/TiO sub(2) interface was studied via first-principles calculations. It was shown that the bonding strength and the stability of TiAl/TiO sub(2) interface were weakened by the presence of Ti vacancy and dopant Nb. The defects could also change the relative stability of the interface with different couplings between the two compounds. Electronic structure of the interface was analyzed and the influence mechanisms of defects on the bonding of interface were presented.
ISSN:0966-9795
DOI:10.1016/j.intermet.2014.01.001