A first-principles investigation of the phase stability of Ti2AlC with Al vacancies

doi:10.1016/j.scriptamat.2007.09.048

IMR OpenIR

	A first-principles investigation of the phase stability of Ti2AlC with Al vacancies
	Wang, Jingyang 1,2; Zhou, Yanchun 1; Liao, Ting 1,3; Zhang, Jie 1,3; Lin, Zhijun 1,3
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2008-02-01
发表期刊	SCRIPTA MATERIALIA
ISSN	1359-6462
卷号	58 期号:3 页码:227-230
摘要	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.
关键词	phase stability Ti2AlC diffusion vacancy first-principles
DOI	10.1016/j.scriptamat.2007.09.048
收录类别	SCI
语种	英语
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000251943200018
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：131[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/95602
专题	中国科学院金属研究所
通讯作者	Wang, Jingyang
作者单位	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
推荐引用方式 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.