Vacancy trapping behaviors of hydrogen in Ti3SiC2: A first-principles study
文献类型：期刊论文
| 作者 | Xu, Yi-Guo1; Ou, Xue-Dong3; Rong, Xi-Ming2 |
| 刊名 | MATERIALS LETTERS
 |
| 出版日期 | 2014-02-01 |
| 卷号 | 116页码:322-327 |
| 关键词 | Ceramics Nuclear Materials Simulation And Modelling |
| ISSN号 | 0167-577X |
| DOI | 10.1016/j.matlet.2013.11.016 |
| 文献子类 | Article |
| 英文摘要 | The trapping behaviors of hydrogen (H) in MAX phase material Ti3SiC2 have been investigated using a first-principles method with a zero point energy (ZPE) correction. Our calculated result shows that a single H atom is energetically favorable to reside near the Si-vacancy, with lower solution energy than that of the interstitial positions. The Si vacancy has the strong ability for capturing H atoms. Up to five H atoms can be trapped around by a Si vacancy without H-2 molecules formation, due to the repulsive interaction between H atoms. Meanwhile, the diffusion barrier for a H atom from an interstitial site to a Si vacancy is 1.17 eV, much larger than that in metals, indicating that to some extent H atoms cannot easily migrate or aggregate to form bubble in Ti3SiC2. (C) 2013 Elsevier B.V. All rights reserved. |
| WOS关键词 | TITANIUM-SILICON CARBIDE ; M(N+1)AX(N) PHASES ; METALS ; ATOMS ; TEMPERATURE ; IRRADIATION ; MOLYBDENUM ; TOLERANCE ; TUNGSTEN ; DEFECTS |
| 语种 | 英语 |
| WOS记录号 | WOS:000331025500088 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/49743]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Rong, Xi-Ming |
| 作者单位 | 1.Fudan Univ, Inst Modern Phys, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China 2.Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China 3.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, Yi-Guo,Ou, Xue-Dong,Rong, Xi-Ming. Vacancy trapping behaviors of hydrogen in Ti3SiC2: A first-principles study[J]. MATERIALS LETTERS,2014,116:322-327. |
| APA | Xu, Yi-Guo,Ou, Xue-Dong,&Rong, Xi-Ming.(2014).Vacancy trapping behaviors of hydrogen in Ti3SiC2: A first-principles study.MATERIALS LETTERS,116,322-327. |
| MLA | Xu, Yi-Guo,et al."Vacancy trapping behaviors of hydrogen in Ti3SiC2: A first-principles study".MATERIALS LETTERS 116(2014):322-327. |
入库方式： OAI收割
来源：近代物理研究所
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