Atomic bonding and electronic stability of the binary sigma phase

doi:10.1016/j.jallcom.2019.152053

CORC > 金属研究所 > 中国科学院金属研究所

	Atomic bonding and electronic stability of the binary sigma phase
	Liu, Wei 4; Lu, Xiao-Gang 1,4; Hu, Qing-Miao 2; Wang, Hao 1; Liu, Yi 4; Boulet, Pascal 3; Record, Marie-Christine 5
刊名	JOURNAL OF ALLOYS AND COMPOUNDS
	2019-11-30
卷号	811 页码:8
关键词	sigma phase atomic bonding electronic stability DOS ELF first-principles calculations
ISSN号	0925-8388
DOI	10.1016/j.jallcom.2019.152053
通讯作者	Hu, Qing-Miao(qmhu@imr.ac.cn) ; Wang, Hao(haowang@i.shu.edu.cn)
英文摘要	The 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.
资助项目	National Science Foundation for Young Scientists of China[51801119]
WOS研究方向	Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	ELSEVIER SCIENCE SA
WOS记录号	WOS:000487657000071
资助机构	National Science Foundation for Young Scientists of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/135560]
专题	金属研究所_中国科学院金属研究所
通讯作者	Hu, Qing-Miao; Wang, Hao
作者单位	1.Shanghai Univ, Sch Mat Sci & Engn, 99 Shangda Rd, Shanghai 200444, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Titanium Alloy Lab, 72 Wenhua Rd, Shenyang 110016, Liaoning, Peoples R China 3.Aix Marseille Univ, CNRS, MADIREL, 52 Ave Escadrille Normandie Niemen, F-13013 Marseille, France 4.Shanghai Univ, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China 5.Aix Marseille Univ, Univ Toulon, CNRS, IM2NP, F-13013 Marseille, France
推荐引用方式 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.