Migrating and clustering of He atoms in Ti3SiC2: First-principles calculations
文献类型：期刊论文
| 作者 | Song, Quan1,2; Zhang, Peng1,2; Zhuang, Jun3; Ning, Xi-Jing1,2 |
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2017-09-01 |
| 卷号 | 137页码:327-331 |
| 关键词 | Density functional theory Max phase He clusters Vacancy |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2017.06.004 |
| 英文摘要 | The diffusion path of single He atom in Ti3SiC2 was investigated by first principle calculations, showing that the He atoms generated homogenously in the material will quickly migrate into the Si layer at higher temperatures (>500 degrees C) although a small fraction of them may be trapped by vacancies in the C layer at room temperature. Our further calculations showed that the largest He clusters formed in the Si layer consists of no more than 7 He atoms, corresponding to volume swelling of only 2% at most, and the other He atoms may flow into the grain boundaries because the barrier for a He atom diffusing in the Si layer is only 0.05 eV. These results indicate that Ti3SiC2 owns good tolerance of He damage. (C) 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | ION IRRADIATION ; MAX PHASES ; TI3ALC2 ; HELIUM ; TEMPERATURE ; STABILITY ; CARBIDE ; EVOLUTION ; CERAMICS ; TOLERANT |
| 资助项目 | National Natural Science Foundation of China[11274073] ; National Natural Science Foundation of China[61675045] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000407184200040 |
| 出版者 | ELSEVIER SCIENCE BV |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/45523]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Ning, Xi-Jing |
| 作者单位 | 1.Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China 2.Fudan Univ, Appl Ion Beam Phys Lab, Shanghai 200433, Peoples R China 3.Fudan Univ, Dept Opt Sci & Engn, Shanghai 200433, Peoples R China |
| 推荐引用方式 GB/T 7714 | Song, Quan,Zhang, Peng,Zhuang, Jun,et al. Migrating and clustering of He atoms in Ti3SiC2: First-principles calculations[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,137:327-331. |
| APA | Song, Quan,Zhang, Peng,Zhuang, Jun,&Ning, Xi-Jing.(2017).Migrating and clustering of He atoms in Ti3SiC2: First-principles calculations.COMPUTATIONAL MATERIALS SCIENCE,137,327-331. |
| MLA | Song, Quan,et al."Migrating and clustering of He atoms in Ti3SiC2: First-principles calculations".COMPUTATIONAL MATERIALS SCIENCE 137(2017):327-331. |
入库方式： OAI收割
来源：近代物理研究所
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