First-principles study of Ti(3)AC(2) (A = Si, Al) (001) surfaces
文献类型：期刊论文
| 作者 | H. Z. Zhang ; S. Q. Wang |
| 刊名 | Acta Materialia
 |
| 出版日期 | 2007 |
| 卷号 | 55期号:14页码:4645-4655 |
| 关键词 | ceramic Ti3SiC2 DFT surface energy surface stability ion-scattering spectroscopy ti3sic2 thin-films ab-initio mechanical-properties high-temperature oxidation resistance electronic-structure elastic properties solid-solution interfaces |
| ISSN号 | 1359-6454 |
| 中文摘要 | We have systematically studied the mechanical properties and surface properties of (1 x 1) Ti(3)AC(2) (A = Si, Al) (001) using the density functional theory (DFT). The calculated cleavage energy for each possible cleavage site shows that Ti-Si and Ti-Al are the weakest layers, while the Ti-C layer is the strongest one. It reveals that the main difference between Ti3SiC2 and Ti3AlC2 is that the Ti-Si bond is stronger than the Ti Al bond. This shows the different mechanical and surface properties between them. The surface rumpling and surface energy of Ti3SiC2 and Ti3AlC2 are calculated. The study shows that the cleavage energy affects both the surface rumpling and the surface energy. The higher the cleavage energy, the larger the surface energy and surface rumpling. Furthermore, the most stable surface structures are predicted for different experimental conditions. The predicted surface structures agree with the available experimental results. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34028]  |
| 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 | H. Z. Zhang,S. Q. Wang. First-principles study of Ti(3)AC(2) (A = Si, Al) (001) surfaces[J]. Acta Materialia,2007,55(14):4645-4655. |
| APA | H. Z. Zhang,&S. Q. Wang.(2007).First-principles study of Ti(3)AC(2) (A = Si, Al) (001) surfaces.Acta Materialia,55(14),4645-4655. |
| MLA | H. Z. Zhang,et al."First-principles study of Ti(3)AC(2) (A = Si, Al) (001) surfaces".Acta Materialia 55.14(2007):4645-4655. |
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。