Open AccessEffect of Nb doping on electronic structure of TiO2/NiTi interface: A first-principle study
Author(s) -
Hongli Wang,
Xinqing Zhao,
Shengkai Gong
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.7794
Subject(s) - materials science , pseudopotential , electronic structure , condensed matter physics , density functional theory , doping , intermetallic , interface (matter) , nickel titanium , charge density , chemical physics , composite material , computational chemistry , optoelectronics , shape memory alloy , chemistry , physics , alloy , capillary number , quantum mechanics , capillary action
The electronic structure of pure and Nb doped TiO2/NiTi interface have been calculated with the first-principle ultrasoft pseudopotential approach of the plane wave based on the density functional theory aiming at examining the effect of Nb on the electronic structure of the TiO2/NiTi interface. The formation energy calculation results show that the structure with Ti_terminated NiTi matrix and O_terminated TiO2 layer (Ti/O interface) is the most stable one among the four possible interface structures. Based on the optimized Ti/O interface model, the calculation results of the partial density of states, charge population and bond order suggest that the introduction of Nb on the interface strengthens the atomic interactions on the interface, as well as the interactions between the matrix and the oxidation layer in the neighborhood of the interface, which results in the improvement in the interfacial adhesion and the oxidation resistance of NiTi intermetallic compound.