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
相关论文
共 50 条
  • [1] First-principles study of influence of Ti vacancy and Nb dopant on the bonding of TiAl/TiO2 interface
    Song, Y.
    Xing, F. J.
    Dai, J. H.
    Yang, R.
    INTERMETALLICS, 2014, 49 : 1 - 6
  • [2] First-principles study of ferromagnetism in N doped TiO2 and TiO
    Wang, Hongxia
    Zong, Zhaocun
    Yan, Yu
    Qi, Shengwen
    JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 2012, 324 (18) : 2858 - 2860
  • [3] First-principles investigation of iodine doped rutile TiO2(110) surface
    Wang Tao
    Chen Jian-Feng
    Le Yuan
    ACTA PHYSICA SINICA, 2014, 63 (20)
  • [4] First-principles study of Au nanostructures on rutile TiO2(110)
    Pabisiak, Tomasz
    Kiejna, Adam
    PHYSICAL REVIEW B, 2009, 79 (08)
  • [5] First-Principles Study of the Influence of (110) Strain on the Ferroelectric Trends of TiO2
    Gruenebohm, A.
    Siewert, M.
    Ederer, C.
    Entel, P.
    FERROELECTRICS, 2012, 429 : 31 - 42
  • [6] First-Principles Study of S Doping at the Rutile TiO2 (110) Surface
    Long, Run
    English, Niall J.
    Dai, Ying
    JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (40): : 17464 - 17470
  • [7] Adsorption of methanol on TiO2(110):: A first-principles investigation
    Bates, SP
    Gillan, MJ
    Kresse, G
    JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (11): : 2017 - 2026
  • [8] Multilayer water adsorption on rutile TiO2(110):: A first-principles study
    Zhang, CJ
    Lindan, PJD
    JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (10): : 4620 - 4630
  • [9] A first-principles study of band structure modulation at TiO2 heterogeneous interfaces
    Li, Shuai
    Li, Peng
    Jiang, Yixiao
    Li, Xiang
    Zhang, Sheng
    Sun, Ziyi
    Yao, Tingting
    Chen, Chunlin
    COMPUTATIONAL MATERIALS SCIENCE, 2025, 247
  • [10] First-principles study on the electronic and optical properties of F- and Nb-doped anatase TiO2
    Zhang, Rui-Shuo
    Liu, Yong
    Gao, Qian
    Teng, Fan
    Song, Chen-Lu
    Wang, Wei
    Han, Gao-Rong
    JOURNAL OF ALLOYS AND COMPOUNDS, 2011, 509 (37) : 9178 - 9182
12345