First principles investigation of point defect-related properties in Ti2AlN
文献类型：期刊论文
| 作者 | Duan, Ji Zheng1,2; Zhang, Jian Rong1,2; Wang, Cang Long1,2; Qiu, Ye3; Duan, Wen Shan1,2; Yang, Lei1,2,3
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| 刊名 | RSC ADVANCES
 |
| 出版日期 | 2014 |
| 卷号 | 4页码:42014-42021 |
| ISSN号 | 2046-2069 |
| DOI | 10.1039/c4ra07200f |
| 文献子类 | Article |
| 英文摘要 | The formation and migration energies of the mono-vacancies, foreign impurities (H, He and O atoms) and interstitials in Ti2AlN have been investigated using first principles calculations. The results have shown that the mono-vacancy formation is energetically most favorable for the Al atom. There are three stable configurations for the foreign impurities, the Al-layer triangle center site, the interstitial site (1/3, 2/3, 0.6578) and the vacancy site. It was also found that the O substitution is easily formed. For interstitials, the octahedral interstitial (Ti, N, H or O) and Al-layer triangle interstitial (Al or He) sites were observed in our simulation. Moreover, the H, O and N interstitials are dominant in Ti2AlN. These results could provide theoretical guidance for future experiments and for the application of Ti2AlN. |
| WOS关键词 | HIGH-TEMPERATURE OXIDATION ; THIN-FILMS ; 1ST-PRINCIPLES CALCULATIONS ; MICROSTRUCTURAL EVOLUTION ; M(N+1)AX(N) PHASES ; TI3ALC2 ; STABILITY ; DEPOSITION ; CERAMICS ; NITRIDES |
| 资助项目 | National Natural Science Foundation of China[11304324] ; National Natural Science Foundation of China[91026005] ; National Natural Science Foundation of China[61162017] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000342161600042 |
| 出版者 | ROYAL SOC CHEMISTRY |
| 源URL | [http://119.78.100.186/handle/113462/49723]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang, Cang Long |
| 作者单位 | 1.Chinese Acad Sci, Inst Modern Phys, Coll Phys & Elect Engn, Lanzhou 730000, Peoples R China 2.Northwest Normal Univ, Joint Lab Atom & Mol Phys, NWNU & IMPCAS, Lanzhou 730000, Peoples R China 3.Lanzhou Univ, Dept Phys, Lanzhou 730000, Peoples R China |
| 推荐引用方式 GB/T 7714 | Duan, Ji Zheng,Zhang, Jian Rong,Wang, Cang Long,et al. First principles investigation of point defect-related properties in Ti2AlN[J]. RSC ADVANCES,2014,4:42014-42021. |
| APA | Duan, Ji Zheng,Zhang, Jian Rong,Wang, Cang Long,Qiu, Ye,Duan, Wen Shan,&Yang, Lei.(2014).First principles investigation of point defect-related properties in Ti2AlN.RSC ADVANCES,4,42014-42021. |
| MLA | Duan, Ji Zheng,et al."First principles investigation of point defect-related properties in Ti2AlN".RSC ADVANCES 4(2014):42014-42021. |
入库方式： OAI收割
来源：近代物理研究所
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