A first-principles investigation of the phase stability of Ti(2)AlC with Al vacancies

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	A first-principles investigation of the phase stability of Ti(2)AlC with Al vacancies
	J. Y. Wang; Y. C. Zhou; T. Liao; J. Zhang; Z. J. Lin
	2008
发表期刊	Scripta Materialia
ISSN	1359-6462
卷号	58 期号:3 页码:227-230
摘要	Ti(2)AlC was predicted to bear Al-vacancy down to a sub-stoichiometry of Ti(2)Al(0.5)C. 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 Ti(2)C 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 Ti(2)AlC at high temperatures. (c) 2007 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[wang, jingyang; zhou, yanchun; liao, ting; zhang, jie; lin, zhijun] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [wang, jingyang] natl inst mat sci, icys, tsukuba, ibaraki 3050044, japan. [liao, ting; zhang, jie; lin, zhijun] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Phase Stability Ti(2)Alc Diffusion Vacancy First-principles Self-diffusion Fcc Metals Aluminum Oxidation Ti3alc2 Ti3sic2 Solids
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/33136
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. Y. Wang,Y. C. Zhou,T. Liao,et al. A first-principles investigation of the phase stability of Ti(2)AlC with Al vacancies[J]. Scripta Materialia,2008,58(3):227-230.
APA	J. Y. Wang,Y. C. Zhou,T. Liao,J. Zhang,&Z. J. Lin.(2008).A first-principles investigation of the phase stability of Ti(2)AlC with Al vacancies.Scripta Materialia,58(3),227-230.
MLA	J. Y. Wang,et al."A first-principles investigation of the phase stability of Ti(2)AlC with Al vacancies".Scripta Materialia 58.3(2008):227-230.