First-principles investigation of the intrinsic defects in Ti3SiC2
文献类型：期刊论文
| 作者 | Zhao, Shijun ; Xue, Jianming ; Wang, Yugang ; Huang, Qing |
| 刊名 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
 |
| 出版日期 | 2014 |
| 卷号 | 75期号:3页码:384 |
| 中文摘要 | First-principles calculations have been carried out to investigate intrinsic defects including vacancies, interstitials, antisite defects, Frenkel and Schottky defects in the 312 MAX phase Ti3SiC2. The formation energies of defects are obtained according to the elemental chemical potentials which are determined by the phase stability conditions. The most stable self-interstitials are all found in the hexahedral position surrounded by two Ti(2) and three Si atoms. For the entire elemental chemical potential range considered, our results demonstrated that Si and C related defects, including vacancies, interstitials and Frenkel defects are the most dominant defects. Besides, the present calculations also reveal that the formation energies of C and Si Frenkel defects are much lower than those of all Schottky defects considered. In addition, the calculated profiles of densities of states for the defective Ti3SiC2 indicate that these defects should have great influence on its thermal and electrical properties. (C) 2013 Elsevier Ltd. All rights reserved. |
| 公开日期 | 2015-09-20 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/11925]  |
| 专题 | 宁波材料技术与工程研究所_2014专题 |
| 推荐引用方式 GB/T 7714 | Zhao, Shijun,Xue, Jianming,Wang, Yugang,et al. First-principles investigation of the intrinsic defects in Ti3SiC2[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2014,75(3):384. |
| APA | Zhao, Shijun,Xue, Jianming,Wang, Yugang,&Huang, Qing.(2014).First-principles investigation of the intrinsic defects in Ti3SiC2.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,75(3),384. |
| MLA | Zhao, Shijun,et al."First-principles investigation of the intrinsic defects in Ti3SiC2".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 75.3(2014):384. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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