First-Principles Study on the Clean and Nb Doped TiO2(110)γ-TiAl(111) Interfaces

Hui Nan Hao; Xu Wang; Fu He Wang

doi:10.4028/www.scientific.net/AMR.602-604.555

Paper Titles

Effect of TiN Addition on the Microstructure and Mechanical Properties of Ti(C, N)-Based Cermets
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Effect of Pressure of Nitrogen Atmosphere on Microstructure and Mechanical Properties of Ti(C, N)–12WC–16Ni–4Mo₂C Cermet
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Numerical Simulation of Failure Process of VITA All-Ceramic Crowns
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Preparation, Characterization and Conductivity Studies of Li_1.3M_0.3Ti_1.7(PO₄)₃ (M = Al, Cr and Fe) Glass–Ceramics
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First-Principles Study on the Clean and Nb Doped TiO₂(110)γ-TiAl(111) Interfaces
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Numerical Simulation for Dynamic Recrystallization of Ti40 Alloy in Hot Compression by Finite Element Method
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Effects of Process Parameters on the Morphologies and Composition of Pulse Electrodeposition of Nickel-Rich Co-Ni Alloys
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Effect of C₆H₄SO₂NNaCO•2H₂O on Microstructure and Electrochemical Properties of Electrodeposited La-Mg-Ni Alloys
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Effect of Co-Doping on Electronic and Magnetic Properties in Ti₂NiAl Heusler Alloy
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First-Principles Study on the Clean and Nb Doped TiO₂(110)γ-TiAl(111) Interfaces

Abstract:

In this paper, the structural stability, adhesion and chemical bonding of the TiO2 (110)/TiAl (111) interface are investigated by the first-principles calculations. We predict the maximum adhesion energy of 1.91J/m2 of the TiO2/TiAl interface. We also calculated the Nb doped interface, and found that the doped Nb atom prefers to replace the Ti atom at the second layer of TiAl slab. The atomic geometry and density of states are analyzed. The results show that the effect of doped Nb is localized and insignificant on the TiO2 (110)/TiAl(111) interface.