First-Principles Study of Nb Doping Effect on the Diffusion of Oxygen Atom in γ-TiAl
The effect of Nb doping on the diffusion of oxygen in γ-TiAl is studied by the use of first-principles. Our calculated results showed that the diffusion barriers of oxygen in γ-TiAl are increased by the Nb doping. And the effect of Nb doping dies down as the distance between the oxygen atom and doped Nb atom increases. Accordingly, the improvement of the poor oxidation resistance of γ-TiAl by Nb doping may be caused by suppressing the diffusion of oxygen atom in γ-TiAl.
C. Y. Zhao et al., "First-Principles Study of Nb Doping Effect on the Diffusion of Oxygen Atom in γ-TiAl", Advanced Materials Research, Vol. 304, pp. 148-153, 2011