Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations

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	Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations
	Dai, J. H.; Song, Y.; Yang, R.; Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
	2017-06-01
发表期刊	INTERMETALLICS
ISSN	0966-9795
卷号	85 页码:80-89
摘要	First-principles calculations were performed to study the adhesion of the M alloyed TiAl and TiO2 interface (M = Si, Cr, Co, Ni, Y, Zr, Nb, Mo, Pd, and W). The occupation of alloying elements in the TiAl/TiO2 interface was examined and the influence of alloying elements on the adhesion of the interface was then clarified. The alloying elements stabilize both the TiAl surface and TiAl/TiO2 interface but with different degrees. The Y, Nb and Pd greatly improve the adhesion of TiO2 on TiAl matrix, while others illustrate relatively weak effect. The geometric configuration and electronic structures of elements in the interface zone were studied to investigate the bonding interactions between the alloyed TiAl and TiO2 layers. The oxygen atoms are found to be the adhesion media connecting the alloyed TiAl and TiO2 slabs in the TiAl/TiO2 interface and may affect the spallation of oxide scale from TiAl matrix. (C) 2017 Elsevier Ltd. All rights reserved.; First-principles calculations were performed to study the adhesion of the M alloyed TiAl and TiO2 interface (M = Si, Cr, Co, Ni, Y, Zr, Nb, Mo, Pd, and W). The occupation of alloying elements in the TiAl/TiO2 interface was examined and the influence of alloying elements on the adhesion of the interface was then clarified. The alloying elements stabilize both the TiAl surface and TiAl/TiO2 interface but with different degrees. The Y, Nb and Pd greatly improve the adhesion of TiO2 on TiAl matrix, while others illustrate relatively weak effect. The geometric configuration and electronic structures of elements in the interface zone were studied to investigate the bonding interactions between the alloyed TiAl and TiO2 layers. The oxygen atoms are found to be the adhesion media connecting the alloyed TiAl and TiO2 slabs in the TiAl/TiO2 interface and may affect the spallation of oxide scale from TiAl matrix. (C) 2017 Elsevier Ltd. All rights reserved.
部门归属	[dai, j. h. ; song, y.] harbin inst technol weihai, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china ; [yang, r.] chinese acad sci, inst met res, 76 wenhua rd, shenyang 110016, peoples r china
关键词	Titanium Aluminides, Based On Tial Oxidation Ab-initio Calculations Phase Interfaces
学科领域	Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
资助者	National Key Research and Development Program of China [2016YFB0701301]; Natural Science Foundation of Shandong, China [ZR2014EMM013, ZR2014EMQ009]; Fundamental Research Funds for the Central Universities [HIT.KITP. 2014030]
收录类别	SCI
语种	英语
WOS记录号	WOS:000399381200010
引用统计	被引频次：33[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/321006/78124
专题	中国科学院金属研究所
通讯作者	Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
推荐引用方式 GB/T 7714	Dai, J. H.,Song, Y.,Yang, R.,et al. Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations[J]. INTERMETALLICS,2017,85:80-89.
APA	Dai, J. H.,Song, Y.,Yang, R.,&Song, Y .(2017).Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations.INTERMETALLICS,85,80-89.
MLA	Dai, J. H.,et al."Influence of alloying elements on stability and adhesion ability of TiAl/TiO2 interface by first-principles calculations".INTERMETALLICS 85(2017):80-89.