| 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 | |
| 通讯作者 | Hu, Qing-Miao(qmhu@imr.ac.cn) ; Wang, Hao(haowang@i.shu.edu.cn) |
| 2019-11-30 | |
| 发表期刊 | JOURNAL OF ALLOYS AND COMPOUNDS
 |
| ISSN | 0925-8388 |
| 卷号 | 811页码:8 |
| 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. |
| 关键词 | sigma phase atomic bonding electronic stability DOS ELF first-principles calculations |
| 资助者 | National Science Foundation for Young Scientists of China |
| DOI | 10.1016/j.jallcom.2019.152053 |
| 收录类别 | SCI |
| 语种 | 英语 |
| 资助项目 | National Science Foundation for Young Scientists of China[51801119] |
| WOS研究方向 | Chemistry ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS类目 | Chemistry, Physical ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS记录号 | WOS:000487657000071 |
| 出版者 | ELSEVIER SCIENCE SA |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.imr.ac.cn/handle/321006/135561 |
| 专题 | 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, 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 |
| 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. |
| 条目包含的文件 | 条目无相关文件。 | |||||
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