First-principles investigation of intrinsic defects and (N, O) impurity atom stimulated Al vacancy in Ti2AlC

被引:38
作者
Liao, Ting [1 ,2 ]
Wang, Jingyang [1 ]
Zhou, Yanchun [1 ]
机构
[1] Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China
[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
关键词
ab initio calculations; aluminium compounds; nanotechnology; nanowires; nitrogen; oxygen; titanium compounds; vacancies (crystal);
D O I
10.1063/1.3058718
中图分类号
O59 [应用物理学];
学科分类号
摘要
We use first-principles calculations to study the energetics of intrinsic defects in Ti2AlC and the effect of N or O impurity atoms on the generation of Al vacancies. The insertion of impurity atoms lowers the vacancy formation energy of its neighboring Al. The formation of Al vacancies is related to the experimental observations of growth of AlN or Al2O3 nanowires and nanofibers on the surface of Ti2AlC. Since the growth of these nanostructures is controlled by the generation and migration of intrinsic defects, we propose that a tunable method for synthesis of such nanostructures is possible by controlling impurities.
引用
收藏
页数:3
相关论文
共 50 条
  • [31] First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface
    Wang, Baodong
    Dai, Jianhong
    Wu, Xin
    Song, Yan
    Yang, Rui
    INTERMETALLICS, 2015, 60 : 58 - 65
  • [32] First-principles investigation of the surface structures of Cu(n, n-1, 0) (n=2, 3 and 4) stepped surfaces
    Shu, Yu
    Zhang, Jian-Min
    Wang, Guo-Hong
    Xu, Ke-Wei
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2010, 71 (05) : 764 - 769
  • [33] Experimental and first-principles investigation of crystal structure of powder metallurgy Al-1.1Sc and Al-2Sc alloys
    Ocak, Hamza Yasar
    Ucgun, Ercan
    Unal, Rahmi
    TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA, 2013, 23 (10) : 3020 - 3026
  • [34] Enhancing adhesion of Al2O3 scale on Ti-Al intermetallics by alloying: A first principles study
    Li, Y.
    Dai, J. H.
    Song, Y.
    COMPUTATIONAL MATERIALS SCIENCE, 2020, 181 (181)
  • [35] First-principles study of the ideal cleavage fracture of Cr2Nb microalloyed by X (Al, Ni, Co, Ti)
    Li, Chenliang
    Wang, Biao
    Li, Yuanshi
    Wang, Rui
    INTERMETALLICS, 2009, 17 (06) : 394 - 399
  • [36] Stability and Catalytic Performance of Single-Atom Supported on Ti2CO2 for Low-Temperature CO Oxidation: A First-Principles Study
    Ali, Sajjad
    Xie, Zijuan
    Xu, Hu
    CHEMPHYSCHEM, 2021, 22 (22) : 2352 - 2361
  • [37] First-principles investigation on the thermodynamic and mechanical properties of Y4Zr3O12 and Y2Ti2O7 oxides in ferritic alloy under helium environment
    Liu, Ye
    Lin, Zunmin
    He, Shuang
    Zhang, Lin
    Chen, Xu
    Tan, Qiankun
    Gorbatov, Oleg I.
    Peng, Ping
    Qu, Xuanhui
    JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2024, 29 : 1872 - 1886
  • [38] Effect of Bi3+, Ti4+ and Ta5+ doping on the thermoelectric properties of KSr2Nb5O15: A first-principles investigation
    Chen, Qian
    Xie, You
    Yan, Zhengxin
    Xu, Jie
    Gao, Feng
    MATERIALS TODAY COMMUNICATIONS, 2023, 37
  • [39] Adsorption of benzene, phenol, propane and carbonic acid molecules on oxidized Al(111) and α-Al2O3(0001) surfaces: a first-principles study
    Blomqvist, Janne
    Salo, Petri
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (22)
  • [40] Molecular-level investigation of the adsorption mechanisms of thiazolidinediones on Cu2O(111) surface: a first-principles DFT study
    Lgaz, Hassane
    Lee, Han-Seung
    CORROSION REVIEWS, 2024, 42 (02) : 241 - 251