First principles investigation of mono-vacancy defective properties of Cr2AlC
文献类型：期刊论文
| 作者 | Ling, Wei Dong1; Wei, Pan1; Zhao, Da Qiang1; Shao, Ya Ping1; Duan, Ji Zheng2; Han, Juan Fang1; Duan, Wen Shan1 |
| 刊名 | PHYSICA B-CONDENSED MATTER
 |
| 出版日期 | 2019-01 |
| 卷号 | 552页码:178-183 |
| 关键词 | First-principle Mono-vacancy Migration Conductivity Hardness |
| ISSN号 | 0921-4526 |
| DOI | 10.1016/j.physb.2018.09.041 |
| 英文摘要 | For possessing high tolerance to oxidation and radiation damage under irradiation of high fluence heavy ions, nano-laminated Cr2AlC is a better candidate material when used as the functional material in high temperature and nuclear reactors. In this study, the mono-vacancy defect-related properties in Cr2AlC have been investigated by first-principle calculations. The results indicate that the C vacancy could be easily formed due to its low formation energy. It is inferred that the vacancy-mediated migration in Cr2AlC is energetically most favorable for Al vacancy, which can be a proof for elucidating the good oxidation tolerance of Cr2AlC under an oxidizing environment. The conductivity of Cr2AlC will be reduced by the formation of vacancies, while its theoretical Vickers' hardness will be slightly increased. On the other hand, the bulk modulus will be increased through the introduction of mono-vacancy, which will have a negative impact on the shear modulus and the brittle performance of Cr2AlC. In view of the present work, we propose that Cr2AlC can be excellent material for the applications in extreme environments according to our study based on the first-principle calculation. |
| WOS关键词 | ELASTIC PROPERTIES ; ELECTRONIC-PROPERTIES ; IRRADIATION ; BEHAVIOR ; OXIDATION ; 1ST-PRINCIPLES ; SIMULATION ; STABILITY ; CORROSION ; CERAMICS |
| 资助项目 | National Natural Science Foundation of China[11647313] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000451027700027 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://119.78.100.186/handle/113462/64429]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Duan, Wen Shan |
| 作者单位 | 1.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Gansu, Peoples R China 2.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Gansu, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ling, Wei Dong,Wei, Pan,Zhao, Da Qiang,et al. First principles investigation of mono-vacancy defective properties of Cr2AlC[J]. PHYSICA B-CONDENSED MATTER,2019,552:178-183. |
| APA | Ling, Wei Dong.,Wei, Pan.,Zhao, Da Qiang.,Shao, Ya Ping.,Duan, Ji Zheng.,...&Duan, Wen Shan.(2019).First principles investigation of mono-vacancy defective properties of Cr2AlC.PHYSICA B-CONDENSED MATTER,552,178-183. |
| MLA | Ling, Wei Dong,et al."First principles investigation of mono-vacancy defective properties of Cr2AlC".PHYSICA B-CONDENSED MATTER 552(2019):178-183. |
入库方式： OAI收割
来源：近代物理研究所
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