Zr和Mo双掺杂γ-TiAl基合金的稳定性与延性预测

doi:10.11896/j.issn.1005-023X.2018.18.010

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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.

Key words： γ-TiAl based alloy Zr and Mo co-doping stability ductility first-principles

Published: 18 October 2018

CLC number:

TG146.2

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	Articles by authors
	SONG Qinggong
	XU Ke
	GU Weifeng
	ZHEN Dandan
	GUO Yanrui
	HU Xuelan

Cite this article:

SONG Qinggong,XU Ke,GU Weifeng, et al. Predictions on the Stability and Ductility of γ-TiAl Co-doped with Zr and Mo[J]. Materials Reports, 2018, 32(18): 3154-3160.

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http://www.mater-rep.com/EN/10.11896/j.issn.1005-023X.2018.18.010 OR http://www.mater-rep.com/EN/Y2018/V32/I18/3154

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