First-principles study of the polar TiC/Ti interface
文献类型：期刊论文
| 作者 | L. M. Liu ; S. Q. Wang ; H. Q. Ye |
| 刊名 | Journal of Materials Science & Technology
 |
| 出版日期 | 2003 |
| 卷号 | 19期号:6页码:540-544 |
| 关键词 | first-principles metal/ceramic interface adhesion carbides generalized gradient approximation metal-ceramic interfaces first-principles adhesion pressure mechanism substrate titanium energy mmc |
| ISSN号 | 1005-0302 |
| 中文摘要 | The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital. The work of adhesion of C-terminated interface is nearly 9 J/m(2) stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35929]  |
| 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 | L. M. Liu,S. Q. Wang,H. Q. Ye. First-principles study of the polar TiC/Ti interface[J]. Journal of Materials Science & Technology,2003,19(6):540-544. |
| APA | L. M. Liu,S. Q. Wang,&H. Q. Ye.(2003).First-principles study of the polar TiC/Ti interface.Journal of Materials Science & Technology,19(6),540-544. |
| MLA | L. M. Liu,et al."First-principles study of the polar TiC/Ti interface".Journal of Materials Science & Technology 19.6(2003):540-544. |
入库方式： OAI收割
来源：金属研究所
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