First-principles study of metal/nitride polar interfaces: Ti/TiN
文献类型：期刊论文
| 作者 | L. M. Liu ; S. Q. Wang ; H. Q. Ye |
| 刊名 | Surface and Interface Analysis
 |
| 出版日期 | 2003 |
| 卷号 | 35期号:10页码:835-841 |
| 关键词 | first principles metal/ceramic interface adhesion carbides nitrides metal-ceramic interfaces mechanical-properties first-principles adhesion pressure tin substrate surfaces mmc |
| ISSN号 | 0142-2421 |
| 中文摘要 | We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first-principles density-functional plane-wave pseudopotential calculations. Both Ti- and N-terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3-7 J m(-2), the N-terminated interface is similar to4 J m(-2) stronger than the Ti-terminated interface. Analysis of the interfacial electronic structure shows that the Ti-terminated interface is a mixed strong, metallic and weak covalent character, whereas the N-terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright (C) 2003 John Wiley Sons, Ltd. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35930]  |
| 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 metal/nitride polar interfaces: Ti/TiN[J]. Surface and Interface Analysis,2003,35(10):835-841. |
| APA | L. M. Liu,S. Q. Wang,&H. Q. Ye.(2003).First-principles study of metal/nitride polar interfaces: Ti/TiN.Surface and Interface Analysis,35(10),835-841. |
| MLA | L. M. Liu,et al."First-principles study of metal/nitride polar interfaces: Ti/TiN".Surface and Interface Analysis 35.10(2003):835-841. |
入库方式： OAI收割
来源：金属研究所
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