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Atomic bonding and electronic stability of the binary sigma phase
Liu, Wei1; Lu, Xiao-Gang1,2; Hu, Qing-Miao3; Wang, Hao2; Liu, Yi1; Boulet, Pascal4; Record, Marie-Christine5
Corresponding AuthorHu, Qing-Miao(qmhu@imr.ac.cn) ; Wang, Hao(haowang@i.shu.edu.cn)
2019-11-30
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume811Pages:8
AbstractThe formation of the sigma phase in technologically important materials influences greatly their mechanical properties. Fundamental knowledge on the sigma phase is demanded to understand the phase stability and reasonably control its precipitation. The present work clarifies the atomic bonding characteristics of the binary sigma phase including A-Al (A = Nb, Ta) and transition metal systems (TM-TM) based on the electronic density of states (DOS) and electron localization function (ELF) calculated by using first-principles methods. We show that the atomic bonds of the binary sigma phase exhibit both metallic and covalent characters. The completely ordered A(66.7)Al(33.3) (A = Nb, Ta) sigma compounds bear higher stability than their counterparts with atomic disordering. Besides, for a TM-TM sigma compound, the constituent atom with more electron shells or less valence electrons presents stronger electronic stability. When increasing its atomic occupancy on a specific site, the atomic bonding on the site becomes stronger. (C) 2019 Elsevier B.V. All rights reserved.
Keywordsigma phase atomic bonding electronic stability DOS ELF first-principles calculations
Funding OrganizationNational Science Foundation for Young Scientists of China
DOI10.1016/j.jallcom.2019.152053
Indexed BySCI
Language英语
Funding ProjectNational Science Foundation for Young Scientists of China[51801119]
WOS Research AreaChemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectChemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000487657000071
PublisherELSEVIER SCIENCE SA
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/135561
Collection中国科学院金属研究所
Corresponding AuthorHu, Qing-Miao; Wang, Hao
Affiliation1.Shanghai Univ, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China
2.Shanghai Univ, Sch Mat Sci & Engn, 99 Shangda Rd, Shanghai 200444, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Titanium Alloy Lab, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China
4.Aix Marseille Univ, CNRS, MADIREL, 52 Ave Escadrille Normandie Niemen, F-13013 Marseille, France
5.Aix Marseille Univ, Univ Toulon, CNRS, IM2NP, F-13013 Marseille, France
Recommended Citation
GB/T 7714
Liu, Wei,Lu, Xiao-Gang,Hu, Qing-Miao,et al. Atomic bonding and electronic stability of the binary sigma phase[J]. JOURNAL OF ALLOYS AND COMPOUNDS,2019,811:8.
APA Liu, Wei.,Lu, Xiao-Gang.,Hu, Qing-Miao.,Wang, Hao.,Liu, Yi.,...&Record, Marie-Christine.(2019).Atomic bonding and electronic stability of the binary sigma phase.JOURNAL OF ALLOYS AND COMPOUNDS,811,8.
MLA Liu, Wei,et al."Atomic bonding and electronic stability of the binary sigma phase".JOURNAL OF ALLOYS AND COMPOUNDS 811(2019):8.
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