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Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations
Li, Yue; Dai, Jianhong; Song, Yan; Yang, Rui; Song, Y (reprint author), Harbin Inst Technol Weihai, Sch Mat Sci & Engn, 2 West Wenhua Rd, Weihai 264209, Peoples R China.
2017-11-01
Source PublicationELSEVIER SCIENCE BV
ISSN0927-0256
Volume139Pages:412-418
AbstractAdsorption behaviors of oxygen on the surfaces of O-phase Ti2AlNb were studied by first principles calculations to clarify the interaction mechanisms between oxygen and Ti2AlNb. The calculated surface energies of low index surfaces of Ti2AlNb indicate that the stoichiometric (0 1 0) surface is the most stable surface of Ti2AlNb. Various adsorption sites of oxygen atom on Ti2AlNb surfaces were considered to search the most stable adsorption configurations. The calculated adsorption energies and the electronic structures illustrate that O atoms tend to bond with Ti and Nb atoms. The hybriding between O p, Nb d and Ti d orbitals was observed, and the charges were found to transfer from nearest Ti and Nb atoms to the adsorbed oxygen, which produce the O-Nb and O-Ti bonds rather than the O-Al bond. The weaker O-Al bonding indicates that at the initial stage the oxidation of O-phase Ti2AlNb in high temperature could not form a protection alumina but instead of the Ti and Nb oxides. (C) 2017 Elsevier B.V. All rights reserved.; Adsorption behaviors of oxygen on the surfaces of O-phase Ti2AlNb were studied by first principles calculations to clarify the interaction mechanisms between oxygen and Ti2AlNb. The calculated surface energies of low index surfaces of Ti2AlNb indicate that the stoichiometric (0 1 0) surface is the most stable surface of Ti2AlNb. Various adsorption sites of oxygen atom on Ti2AlNb surfaces were considered to search the most stable adsorption configurations. The calculated adsorption energies and the electronic structures illustrate that O atoms tend to bond with Ti and Nb atoms. The hybriding between O p, Nb d and Ti d orbitals was observed, and the charges were found to transfer from nearest Ti and Nb atoms to the adsorbed oxygen, which produce the O-Nb and O-Ti bonds rather than the O-Al bond. The weaker O-Al bonding indicates that at the initial stage the oxidation of O-phase Ti2AlNb in high temperature could not form a protection alumina but instead of the Ti and Nb oxides. (C) 2017 Elsevier B.V. All rights reserved.
description.department[li, yue ; dai, jianhong ; song, yan] harbin inst technol weihai, sch mat sci & engn, 2 west wenhua rd, weihai 264209, peoples r china ; [yang, rui] chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, liaoning, peoples r china
KeywordDensity Functional Theory Ti2alnb Oxygen Adsorption
Subject AreaMaterials Science, Multidisciplinary
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/321006/79021
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
Li, Yue,Dai, Jianhong,Song, Yan,et al. Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations[J]. ELSEVIER SCIENCE BV,2017,139:412-418.
APA Li, Yue,Dai, Jianhong,Song, Yan,Yang, Rui,&Song, Y .(2017).Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations.ELSEVIER SCIENCE BV,139,412-418.
MLA Li, Yue,et al."Adsorption properties of oxygen atom on the surface of Ti2AlNb by first principles calculations".ELSEVIER SCIENCE BV 139(2017):412-418.
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