Effect of Nb on plasticity and oxidation behavior of TiAlNb intermetallic compound by density functional theory

来源期刊：中南大学学报(英文版)2010年第4期

论文作者：李燕峰 徐慧 宋招权 马松山

文章页码：674 - 682

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

Abstract: Based on the pseudo potential plane-wave method of density functional theory (DFT), Ti_1-xNb_xAl (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).