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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 AuthorWang, Jingyang(jywang@imr.ac.cn)
2008-02-01
Source PublicationSCRIPTA MATERIALIA
ISSN1359-6462
Volume58Issue:3Pages:227-230
AbstractTi2AlC 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.
Keywordphase stability Ti2AlC diffusion vacancy first-principles
DOI10.1016/j.scriptamat.2007.09.048
Indexed BySCI
Language英语
WOS Research AreaScience & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS SubjectNanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS IDWOS:000251943200018
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:106[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/95605
Collection中国科学院金属研究所
Corresponding AuthorWang, Jingyang
Affiliation1.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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