Mo掺杂对γ-TiAl基合金能量稳定性和抗氧化性的影响

doi:10.11896/cldb.20040072

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Abstract γ-TiAl based alloy is a kind of high temperature structural materials with wide application field. Improving its high temperature oxidation resis-tance is one of the research hotspots. The geometric properties, densities, average formation energies of atom, formation energies of interstitial oxygen (O) atom, aluminum (Al) vacancy and titanium (Ti) vacancy of 20 γ-TiAl based alloys with Mo content less than 9.26% (atomic percentage) were studied based on the first principles calculation. The results indicate that the density of each Mo substituted γ-TiAl based alloy system increases, but all of them are less than 4.5 g·cm^-3, which still has the density advantage of replacing the traditional Ni based alloys. The total energy and the average atomic formation energy of each doped system are all negative, which show the system has good energy stability and can be predicted to be prepared by experiments. The stability of Mo doped system decreases gradually with the increase of dopant content. Through the calculation and analysis of the difference of formation energy of O atom (ΔE^f(O)) and the difference (ΔE_V) of formation energy of Al vacancy and Ti vacancy (ΔE_V) in Mo doped γ-TiAl system, it is revealed that when the Mo content is 4.0%—7.4%, the alloy system doped with Mo can not only increase the height of barrier of O-atom diffusion, but also promote the improvement of Al vacancy diffusion ability and the inhibition of Ti vacancy diffusion ability. It plays an important role in the formation of continuous, compact and adherent oxide scale dominated by α-Al₂O₃ on the surface of γ-TiAl matrix, and provides a theoretical basis for the development of new materials with excellent oxidation resis-tance.

Key words： γ-TiAl based alloy stability anti-oxidation first-principles

Published: 28 January 2021

CLC number:

TG178

Fund:The National Natural Science Foundation of China (51802343).

About author:: Qinggong Songreceived his Ph. D. degree in mate-rials physics and chemistry from Tianjin University in 2008. He has worked in Civil Aviation University of China since 2001. He is currently a professor in phy-sics, materials science and engineering, and aeronautical engineering. He is mainly engaged in the design and calculation of new materials, the prediction of structures and properties, the preparation of high-performance low-dimensional materials, the materials informatics and intelligence research.

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	SONG Qinggong
	DONG Shanshan
	HU Ye
	KANG Jianhai
	YAN Huiyu
	WANG Mingchao
	LIU Zhifeng

Cite this article:

SONG Qinggong,DONG Shanshan,HU Ye, et al. Effect of Mo Addition on Energy Stability and Oxidation Resistance of γ-TiAl Based Alloys: a Study Based on First Principles Calculation[J]. Materials Reports, 2021, 35(2): 2057-2063.

URL:

http://www.mater-rep.com/EN/10.11896/cldb.20040072 OR http://www.mater-rep.com/EN/Y2021/V35/I2/2057

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