Predictions on the Stability and Ductility of γ-TiAl Co-doped with Zr and Mo
SONG Qinggong1,2, XU Ke1, GU Weifeng1, ZHEN Dandan2, GUO Yanrui1, HU Xuelan2
1 Institute of Low Dimensional Materials and Technology, College of Science, Civil Aviation University of China, Tianjin 300300; 2 Sino-European Institute of Aviation Engineering, Civil Aviation University of China, Tianjin 300300
Abstract: Doped with Zr and Mo, the γ-TiAl based alloys systems were investigated by using first-principles method based on the density functional theory. The geometrical structures, total energies, average formation energies of atom, elastic properties, charge density distributions and populations were calculated and analyzed with this method. The calculation and analysis about the formation energies indicated that the doped systems possess energy stability and Zr atoms tended to substitute Ti atoms, while Mo atoms had no evident tendency. The comprehensive analysis about the axial ratios, elastic modulus ratios, charge density distributions, Mulliken populations and overlap populations predicts the ductilities of Ti11ZrAl11Mo and Ti11MoAl11Zr systems were significantly improved compared with the pure γ-TiAl system, and the effects of double doping were more pronounced than that of the single doping. The results of elastic modulus ratios and populations exhibited that Ti12Al10ZrMo system might be a kind of material with excellent ductility.
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2018, Vol. 32 
