|First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface|
|Y. Song; F. J. Xing; J. H. Dai; R. Yang
|Abstract||Influence of defects (Ti vacancy and Nb dopant) on the bonding of TiAl/TiO2 interface was studied via first-principles calculations. It was shown that the bonding strength and the stability of TiAl/TiO2 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. (C) 2014 Elsevier Ltd. All rights reserved.|
; xing, f. j.
; dai, j. h.] harbin inst technol, sch mat sci & engn, weihai 264209, peoples r china. [yang, r.] chinese acad sci, inst met res, shenyang 110016, peoples r china.
; song, y (reprint author), harbin inst technol, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china.
|Keyword||Titanium Aluminides Based On Tial
Y. Song,F. J. Xing,J. H. Dai,et al. First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface[J]. Intermetallics,2014,49:1-6.
Y. Song,F. J. Xing,J. H. Dai,&R. Yang.(2014).First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface.Intermetallics,49,1-6.
Y. Song,et al."First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface".Intermetallics 49(2014):1-6.
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