Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC)
文献类型：期刊论文
| 作者 | Chen Jun-Jun1; Duan Ji-Zheng2; Zhao Da-Qiang1; Zhang Jian-Rong2; Yang Yang1; Duan Wen-Shan1 |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2015-08 |
| 卷号 | 24 |
| 关键词 | MAX phase first principles vacancy oxygen impurity |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/24/8/088101 |
| 英文摘要 | This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density. |
| WOS关键词 | 1ST-PRINCIPLES CALCULATIONS ; MAX-PHASES ; MECHANICAL-PROPERTIES ; ELECTRONIC-PROPERTIES ; M(N+1)AX(N) PHASES ; DEFECTS ; NB2GEC ; CR ; TI ; COMPOSITES |
| 资助项目 | National Natural Science Foundation of China[11275156] ; National Natural Science Foundation of China[11304324] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000361906000084 |
| 出版者 | IOP PUBLISHING LTD |
| 源URL | [http://119.78.100.186/handle/113462/56612]  |
| 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.North Normal Univ NWNU, Coll Phys & Elect, Lanzhou 730070, Peoples R China 2.Chinese Acad Sci IMPCAS, Inst Modern Phys, Joint Lab Atom & Mol Phys NWNU & IMPCAS, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen Jun-Jun,Duan Ji-Zheng,Zhao Da-Qiang,et al. Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC)[J]. CHINESE PHYSICS B,2015,24. |
| APA | Chen Jun-Jun,Duan Ji-Zheng,Zhao Da-Qiang,Zhang Jian-Rong,Yang Yang,&Duan Wen-Shan.(2015).Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC).CHINESE PHYSICS B,24. |
| MLA | Chen Jun-Jun,et al."Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC)".CHINESE PHYSICS B 24(2015). |
入库方式： OAI收割
来源：近代物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。