| 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 Author | Hu, Qing-Miao(qmhu@imr.ac.cn) ; Wang, Hao(haowang@i.shu.edu.cn) |
| 2019-11-30 | |
| Source Publication | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| Volume | 811Pages:8 |
| Abstract | 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. |
| Keyword | sigma phase atomic bonding electronic stability DOS ELF first-principles calculations |
| Funding Organization | National Science Foundation for Young Scientists of China |
| DOI | 10.1016/j.jallcom.2019.152053 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Science Foundation for Young Scientists of China[51801119] |
| WOS Research Area | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000487657000071 |
| Publisher | ELSEVIER SCIENCE SA |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/135561 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Hu, Qing-Miao; Wang, Hao |
| Affiliation | 1.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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