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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
Source PublicationINTERMETALLICS
ISSN0966-9795
Volume85Pages:80-89
AbstractFirst-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.
description.department[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
KeywordOxidation Titanium Aluminides Ab-initio Calculations Based On Tial Phase Interfaces
Subject AreaChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
Funding OrganizationNational 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]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78124
Collection中国科学院金属研究所
Corresponding AuthorSong, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
Recommended Citation
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.
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