| A first-principles investigation of the phase stability of Ti2AlC with Al vacancies | |
| Wang, Jingyang1,2; Zhou, Yanchun1; Liao, Ting1,3; Zhang, Jie1,3; Lin, Zhijun1,3 | |
| Corresponding Author | Wang, Jingyang(jywang@imr.ac.cn) |
| 2008-02-01 | |
| Source Publication | SCRIPTA MATERIALIA
 |
| ISSN | 1359-6462 |
| Volume | 58Issue:3Pages:227-230 |
| Abstract | Ti2AlC was predicted to bear Al-vacancy down to a sub-stoichiometry of Ti2Al0.5C. The phase instability beyond a critical Al content was attributed to occupation of the Ti-Al anti-bonding orbital, which reduces the coupling strength between Ti2C slab and Al atomic plane. The migration energy barrier of Al self-diffusion along the (0001) plane was low, 0.83 eV, resulting in rapid out-diffusion of Al during oxidation and decomposition of Ti2AlC at high temperatures. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. |
| Keyword | phase stability Ti2AlC diffusion vacancy first-principles |
| DOI | 10.1016/j.scriptamat.2007.09.048 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000251943200018 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/95605 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Jingyang |
| Affiliation | 1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Natl Inst Mat Sci, ICYS, Tsukuba, Ibaraki 3050044, Japan 3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, Jingyang,Zhou, Yanchun,Liao, Ting,et al. A first-principles investigation of the phase stability of Ti2AlC with Al vacancies[J]. SCRIPTA MATERIALIA,2008,58(3):227-230. |
| APA | Wang, Jingyang,Zhou, Yanchun,Liao, Ting,Zhang, Jie,&Lin, Zhijun.(2008).A first-principles investigation of the phase stability of Ti2AlC with Al vacancies.SCRIPTA MATERIALIA,58(3),227-230. |
| MLA | Wang, Jingyang,et al."A first-principles investigation of the phase stability of Ti2AlC with Al vacancies".SCRIPTA MATERIALIA 58.3(2008):227-230. |
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