First-Principles Study Of Nb Doping Effect On The Diffusion Of Oxygen Atom In y-TiAl

被引：8
作者：
Zhao, Chun-Ying [1 ]
Wang, Xu [1 ]
Wang, Fu-He [1 ]
机构：
[1] Capital Normal Univ, Dept Phys, Ctr Theoret Phys, Beijing 100048, Peoples R China
来源：
MULTI-FUNCTIONAL MATERIALS AND STRUCTURES ENGINEERING, ICMMSE 2011 | 2011年 / 304卷
关键词：
Density functional theory; y-TiAl; Doped Nb; Diffusion of oxygen; Oxidation resistance; OXIDATION BEHAVIOR; HIGH-TEMPERATURE;
D O I：
10.4028/www.scientific.net/AMR.304.148
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The effect of Nb doping on the diffusion of oxygen in gamma-TiAl is studied by the use of first-principles. Our calculated results showed that the diffusion barriers of oxygen in gamma-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 gamma-TiAl by Nb doping may be caused by suppressing the diffusion of oxygen atom in gamma-TiAl.
引用
收藏
页码：148 / 153
页数：6
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