Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation
文献类型：期刊论文
| 作者 | W. Lu ; X. H. Deng ; H. Wang ; H. T. Huang ; L. L. He |
| 刊名 | Journal of Materials Research
 |
| 出版日期 | 2008 |
| 卷号 | 23期号:9页码:2350-2356 |
| 关键词 | ti3sic2 ta4alc3 polymorphism deformation carbides ti4aln3 density |
| ISSN号 | 0884-2914 |
| 中文摘要 | First-principles total-energy and heat of formation calculations oil alpha and beta polymorphs of Ta(4)AlC(3) have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that a phase is more stable than beta phase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader's quantum theory of atoms in molecules (AIM). The results show that the bonding between Tal-C2 is stronger in alpha phase than beta phase, which leads to the stability of alpha phase. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32999]  |
| 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 | W. Lu,X. H. Deng,H. Wang,et al. Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation[J]. Journal of Materials Research,2008,23(9):2350-2356. |
| APA | W. Lu,X. H. Deng,H. Wang,H. T. Huang,&L. L. He.(2008).Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation.Journal of Materials Research,23(9),2350-2356. |
| MLA | W. Lu,et al."Electronic structure and chemical bonding of alpha- and beta-Ta(4)AlC(3) phases: Full-potential calculation".Journal of Materials Research 23.9(2008):2350-2356. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。