First-principles study of polar Al/TiN(111) interfaces
文献类型：期刊论文
| 作者 | L. M. Liu ; S. Q. Wang ; H. Q. Ye |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2004 |
| 卷号 | 52期号:12页码:3681-3688 |
| 关键词 | ab initio calculation surface and interface mechanical properties adhesion nitrides metal-ceramic interfaces ab-initio calculations surface energies diffusion-barriers first-principles solid metals thin-films adhesion tin al |
| ISSN号 | 1359-6454 |
| 中文摘要 | This research purposes to investigate the optimal atomic structure, work of adhesion, electronic property and stability of polar Al/TiN(1 1 1) interfaces by density functional theory. The results were then compared with non-polar Al/TiN(0 0 1) interfaces. The outcome shows that the polar interface structure which most resembles the ceramic stacking sequence across the interface has the strongest adhesion. Due to high surface energies, adhesion energies of polar Al/TiN(1 1 1) interfaces are larger than those of Al/ TiN(0 0 1) interfaces. A thorough study of the electronic structure reveals that the N-terminated interface is the polar covalent bond, and the Ti-terminated interface mainly shows the metallic covalent interaction. The formation mechanism of interfacial AlN layer has also been well considered. Finally, thermodynamic examination shows that stabilities of both polar TiN(1 1 1) surfaces and Al/ TiN(1 1 1) interfaces depend on the nitrogen chemical potential. This fact explains well the available experimental results. (C) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35463]  |
| 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 polar Al/TiN(111) interfaces[J]. Acta Materialia,2004,52(12):3681-3688. |
| APA | L. M. Liu,S. Q. Wang,&H. Q. Ye.(2004).First-principles study of polar Al/TiN(111) interfaces.Acta Materialia,52(12),3681-3688. |
| MLA | L. M. Liu,et al."First-principles study of polar Al/TiN(111) interfaces".Acta Materialia 52.12(2004):3681-3688. |
入库方式： OAI收割
来源：金属研究所
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