First-principles study of the effect of hydrogen on the metal-ceramic interface
文献类型：期刊论文
| 作者 | L. M. Liu ; S. Q. Wang ; H. Q. Ye |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2005 |
| 卷号 | 17期号:35页码:5335-5348 |
| 关键词 | ab-initio calculations titanium nitride adhesion surfaces adsorption stability pressure strength exchange tin |
| ISSN号 | 0953-8984 |
| 中文摘要 | We employ density functional theory to investigate the effect of hydrogen on TiN(111) surfaces and Al/TiN(111) interfaces. The results show that hydrogen atoms prefer to sit over different sites when adsorbing on the N- and Ti-terminated TiN(111) surfaces. Subsequent study shows that the work of adhesion of the hydrogen contaminated TiN(111) interface is substantially lower than that of the clean surface. A thorough analysis of the atomic structure and electronic density shows that hydrogen atoms break the original strong interfacial Al-N or Al-Ti bond of the clean surface and the new interfacial Al-H bond is rather weak. To gain insight into the tensile strength of the hydrogen contaminated interface, the tensile process is fully simulated. The different fracture behaviours are revealed for the clean interface and the hydrogen contaminated one: the fracture of the clean interface is ductile inside the Al slab, while that of the hydrogen contaminated interface is at the interface. Our calculated work of adhesion and tensile strength are quantitatively consistent with available theoretical and experimental results. |
| 原文出处 | |
| 公开日期 | 2012-05-17 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/40003]  |
| 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 effect of hydrogen on the metal-ceramic interface[J]. Journal of Physics-Condensed Matter,2005,17(35):5335-5348. |
| APA | L. M. Liu,S. Q. Wang,&H. Q. Ye.(2005).First-principles study of the effect of hydrogen on the metal-ceramic interface.Journal of Physics-Condensed Matter,17(35),5335-5348. |
| MLA | L. M. Liu,et al."First-principles study of the effect of hydrogen on the metal-ceramic interface".Journal of Physics-Condensed Matter 17.35(2005):5335-5348. |
入库方式： OAI收割
来源：金属研究所
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