First-principles study on the clean and Nb doped TiO2(110)/γ-TiAl(111) interfaces

被引：3
|
作者：
Hao, Hui-Nan [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：
PROGRESS IN MATERIALS AND PROCESSES, PTS 1-3 | 2013年 / 602-604卷
关键词：
First-principles; interface; Nb doping; gamma-TiAl alloy; TiO2; OXIDATION BEHAVIOR; TIAL ALLOYS; METALS; OXYGEN;
D O I：
10.4028/www.scientific.net/AMR.602-604.555
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
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/m(2) 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.
引用
收藏
页码：555 / 558
页数：4
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