| First-principles study of Ti(3)AC(2) (A = Si, Al) (001) surfaces |
| H. Z. Zhang; S. Q. Wang
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| 2007
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| 发表期刊 | Acta Materialia
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| ISSN | 1359-6454
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| 卷号 | 55期号:14页码:4645-4655 |
| 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. |
| 部门归属 | chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, grad univ, beijing 100049, peoples r china.;zhang, hz (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;huaizhengzhang@hotmail.com
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| 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
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| URL | 查看原文
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| WOS记录号 | WOS:000248823200006
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| 引用统计 |
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| 文献类型 | 期刊论文
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| 条目标识符 | http://ir.imr.ac.cn/handle/321006/34028
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| 专题 | 中国科学院金属研究所
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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.
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| 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.
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| 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.
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