自然科学版 英文版
自然科学版 英文版
自然科学版 英文版

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中南大学学报(英文版)

Journal of Central South University

Vol. 17    No. 4    August 2010

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Effect of Nb on plasticity and oxidation behavior of TiAlNb intermetallic compound by density functional theory
LI Yan-feng(李燕峰)1, 2, XU Hui(徐慧)1, 2, SONG Zhao-quan(宋招权)1, MA Song-shan(马松山)2

1. School of Materials Science and Engineering, Central South University, Changsha 410083, China;
2. School of Physical Science and Technology, Central South University, Changsha 410083, China

Abstract:Based on the pseudo potential plane-wave method of density functional theory (DFT), Ti1-xNbxAl (x=0, 0.062 5, 0.083 3, 0.125, 0.250) crystals’ geometry structure, elastic constants, electronic structure and Mulliken populations were calculated, and the effects of doping on the geometric structure, electronic structure and bond strength were systematically analyzed. The results show that the influence of Nb on the geometric structure is little in terms of the plasticity, and with the increase of Nb content, the covalent bond strength remarkably reduces, and Ti-Al, Nb-M (M=Ti, Al) and other hybrid bonds enhance; meanwhile, the peak district increases and the pseudo-energy gap first decreases and then increases, the overall band structure narrows, the covalent bond and direction of bonds reduce. The population analysis also shows that the results are consistent with the electronic structure analysis. The density of states of TiAlNb shows that Nb doping can enhance the activity of Al and benefit the form of Al2O3 film. All the calculations reveal that the room temperature plasticity and the antioxidation properties of the compounds can be improved with the Nb content of 8.33%-12.5% (mole fraction).

 

Key words: TiAl; density functional theory; Nb doping; plasticity; oxidation behavior

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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