A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure
文献类型：期刊论文
| 作者 | Li C(李崇) ; Jiao, Z; Li, C; Bai, Y; Zhang, MJ; Liu, QJ; Ling, XY; Gong, Y; Liu, FS; Liu, ZT
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2017 |
| 卷号 | 126页码:280-286 |
| 关键词 | Intermetallic compounds Ab-initio calculations High pressure Electronic structure |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2016.10.002 |
| 文献子类 | Article |
| 英文摘要 | The effects of pressure on the structural, electronic and mechanical properties of tetragonal NbAl3 and cubic Nb3Al have been investigated using first-principles density functional theory approach within the generalized gradient approximation. The calculated structural parameters of two compounds were in good agreement with previous theoretical and experimental data, which linearly decreased with the increasing pressure. The electronic properties of two compounds under pressure have been analyzed. The enhanced covalence under pressure was found due to the increased hybridization between Nb-4d and Al-3p states. The independent elastic constants and mechanical properties have been calculated under pressure. We found that the pressure had a very important influence on mechanical properties. Finally, the ductile/brittle character and mechanical stability of two compounds have been discussed. (C) 2016 Elsevier B.V. All rights reserved. |
| 电子版国际标准刊号 | 1879-0801 |
| WOS关键词 | AB-INITIO ; THERMODYNAMIC PROPERTIES ; SUPERCONDUCTING WIRES ; NANOCRYSTALLINE NBAL3 ; MECHANICAL-PROPERTIES ; INDUCED AMORPHIZATION ; ELECTRONIC-PROPERTIES ; STRUCTURAL STABILITY ; NANOSTRUCTURED NBAL3 ; STRAIN DEPENDENCE |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000389089900033 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285163]  |
| 专题 | 高能物理研究所_多学科研究中心 高能物理研究所_实验物理中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Li C,Jiao, Z,Li, C,et al. A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,126:280-286. |
| APA | 李崇.,Jiao, Z.,Li, C.,Bai, Y.,Zhang, MJ.,...&白羽.(2017).A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure.COMPUTATIONAL MATERIALS SCIENCE,126,280-286. |
| MLA | 李崇,et al."A comparative study of NbAl3 and Nb3Al intermetallic compounds under pressure".COMPUTATIONAL MATERIALS SCIENCE 126(2017):280-286. |
入库方式： OAI收割
来源：高能物理研究所
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