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Atomic bonding and electronic stability of the binary sigma phase
Liu, Wei; Lu, Xiao-Gang; Hu, Qing-Miao; Wang, Hao; Liu, Yi; Boulet, Pascal; Record, Marie-Christine
2019-11-30
Source PublicationJOURNAL OF ALLOYS AND COMPOUNDS
ISSN0925-8388
Volume811
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
Indexed BySCI
Language英语
WOS IDWOS:000487657000071
PublisherELSEVIER SCIENCE SA
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/80606
Collection中国科学院金属研究所
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.
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.
MLA Liu, Wei,et al."Atomic bonding and electronic stability of the binary sigma phase".JOURNAL OF ALLOYS AND COMPOUNDS 811(2019).
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