First-principles calculations for point defects in MAX phases Ti2AlN
文献类型：期刊论文
| 作者 | Zhang, Yaowen1; Yang, Shutong2; Wang, Canglong3 |
| 刊名 | MODERN PHYSICS LETTERS B
 |
| 出版日期 | 2016-04-10 |
| 卷号 | 30页码:6 |
| 关键词 | Ti2AlN vacancy first-principles calculations |
| ISSN号 | 0217-9849 |
| DOI | 10.1142/S0217984916501013 |
| 英文摘要 | This paper outlines general physical issues associated with performing computational numerical simulations of primary point defects in MAX phases Ti2AlN. First-principles solutions are possible due to the development of computational resources of software and hardware. The calculation accuracy is a good agreement with the experimental results. As an important application of our simulations, the results could provide a theoretical guidance for future experiments and application of Ti2AlN. For example, the N mono-vacancy is the most difficult to form. On the contrary, the mono-vacancy formation in Ti2AlN is energetically most favorable for the Al atom. The essence of the phenomena is explained by the calculated density of state (DOS). |
| WOS关键词 | M(N+1)AX(N) PHASES ; TEMPERATURE ; TI3SIC2 ; TOLERANCE ; CERAMICS ; CARBIDES ; TI3ALC2 ; SOLIDS |
| 资助项目 | Chinese Academy of Sciences[XDA03030100] ; National Natural Science Foundation of China[11304324] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000374232900001 |
| 出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
| 资助机构 | Chinese Academy of Sciences ; National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/42366]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Canglong |
| 作者单位 | 1.Longdong Univ, Elect Engn Coll, Qingyang 745000, Peoples R China 2.Northwest Normal Univ, Coll Phys & Elect Engn, Lanzhou 730070, Peoples R China 3.Chinese Acad Sci, Inst Modern Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Yaowen,Yang, Shutong,Wang, Canglong. First-principles calculations for point defects in MAX phases Ti2AlN[J]. MODERN PHYSICS LETTERS B,2016,30:6. |
| APA | Zhang, Yaowen,Yang, Shutong,&Wang, Canglong.(2016).First-principles calculations for point defects in MAX phases Ti2AlN.MODERN PHYSICS LETTERS B,30,6. |
| MLA | Zhang, Yaowen,et al."First-principles calculations for point defects in MAX phases Ti2AlN".MODERN PHYSICS LETTERS B 30(2016):6. |
入库方式： OAI收割
来源：近代物理研究所
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