Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x
文献类型：期刊论文
| 作者 | Zhang, Hui ; Hu, Tao ; Li, Zhaojin ; Zhang, Yanhui ; Hu, Minmin ; Wang, Xiaohui ; Zhou, Yanchun |
| 刊名 | JOURNAL OF THE AMERICAN CERAMIC SOCIETY
 |
| 出版日期 | 2017-02-01 |
| 卷号 | 100期号:2页码:724-731 |
| 关键词 | carbides elastic constants layered crystal structures MAX phases vacancies |
| ISSN号 | 0002-7820 |
| 通讯作者 | Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang, Peoples R China. |
| 中文摘要 | Carbon-vacancy-bearing Nb4AlC3-x has the best high-temperature mechanical robustness among MAX phases. The existing form of the vacancies has been long overlooked. Recently, the vacancies in Nb4AlC3-x have been identified to be ordered, establishing an ordered compound Nb12Al3C8. Here, the spatial distribution of the ordered vacancies and their influences on bonding characteristics and elastic properties are unraveled by thoroughly comparing Nb12Al3C8 and vacancy-free Nb4AlC3. In Nb12Al3C8, the carbon vacancies break only relatively weak Nb-C bonds and form ordered equilateral triangular carbon-vacancy networks (OETCVNs) to maximize the bond strengthening effect. The networks slightly shift partial and total density of states toward the Fermi energy level, and bring about a feature of de-metallization. Meanwhile, the presence of OETCVNs results in the softening of elastic modulus, decreasing of the anisotropy of Young's modulus, yet increasing that of shear modulus. These results shed lights on the carbon-vacancy ordering behavior of MAX phases, and provide an opportunity to tailor their electronic structures and elastic properties through defect engineering. |
| 学科主题 | Materials Science, Ceramics |
| 收录类别 | SCI |
| 资助信息 | Youth Innovation Promotion Association; Chinese Academy of Sciences [2011152]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund |
| 语种 | 英语 |
| 公开日期 | 2017-08-17 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/78313]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Zhang, Hui,Hu, Tao,Li, Zhaojin,et al. Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2017,100(2):724-731. |
| APA | Zhang, Hui.,Hu, Tao.,Li, Zhaojin.,Zhang, Yanhui.,Hu, Minmin.,...&Zhou, Yanchun.(2017).Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,100(2),724-731. |
| MLA | Zhang, Hui,et al."Influence of ordered carbon-vacancy networks on the electronic structures and elastic properties of Nb4AlC3-x".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 100.2(2017):724-731. |
入库方式： OAI收割
来源：金属研究所
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