Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl

IMR OpenIR

	Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl
	Ping, Fa-Ping; Hu, Qing-Miao; Bakulin, Alexander V.; Kulkova, Svetlana E.; Yang, R.; qmhu@imr.ac.cn
	2016
发表期刊	INTERMETALLICS
ISSN	0966-9795
卷号	68 页码:57-62
摘要	In the present work, a first-principles method is used to calculate the oxidation energies of Al2O3 and TiO2 as well as the formation energy of oxygen vacancy in TiO2 containing various alloying elements, in order to shed some light on the alloying effects on the oxidation resistance of gamma-TiAl. Our calculations demonstrate that almost all alloying elements increase the oxidation energies of Al2O3 and TiO2. The alloying elements with number of d electrons from 2 to 5 in the forth and fifth rows of the periodic table (e.g., Zr, Nb, Mo, Hf, Ta, W) increase significantly the oxidation energy difference between Al2O3 and TiO2, i.e., reduce the relative stability of Al2O3 to TiO2. On the other hand, these alloying elements increase the formation energy of oxygen vacancy in TiO2. The effects of other alloying elements are less significant or opposite. Observing the experimental mass gains of TiAl alloys and unalloyed TiAl due to oxidation, we find that the elements reducing the relative stability of Al2O3 to TiO2 and increasing the formation energy of oxygen vacancy enhance the oxidation resistance of TiAl whereas others do not. Such correlations are rationalized by analyzing the alloying effects on the internal oxidation of Al in the gamma-TiAl matrix and the diffusion of oxygen in TiO2 surface scale. (C) 2015 Elsevier Ltd. All rights reserved.
部门归属	[ping, fa-ping ; hu, qing-miao ; yang, r.] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [bakulin, alexander v. ; kulkova, svetlana e.] inst strength phys & mat sci sb ras, tomsk 634021, russia ; [bakulin, alexander v. ; kulkova, svetlana e.] tomsk state univ, tomsk 634050, russia
关键词	Aluminides Oxidation Point Defects Ab-initio Calculations Phase Stability Prediction
资助者	MoST of China [2014CB644001]; NSFC [51171187, 51271181, 14-02-91150]
收录类别	sci
语种	英语
WOS记录号	WOS:000364896500009
引用统计	被引频次：63[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/74619
专题	中国科学院金属研究所
通讯作者	qmhu@imr.ac.cn
推荐引用方式 GB/T 7714	Ping, Fa-Ping,Hu, Qing-Miao,Bakulin, Alexander V.,et al. Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl[J]. INTERMETALLICS,2016,68:57-62.
APA	Ping, Fa-Ping,Hu, Qing-Miao,Bakulin, Alexander V.,Kulkova, Svetlana E.,Yang, R.,&qmhu@imr.ac.cn.(2016).Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl.INTERMETALLICS,68,57-62.
MLA	Ping, Fa-Ping,et al."Alloying effects on properties of Al2O3 and TiO2 in connection with oxidation resistance of TiAl".INTERMETALLICS 68(2016):57-62.