Ab initio modeling of the formation and migration of monovacancies in Ti2AlC

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	Ab initio modeling of the formation and migration of monovacancies in Ti2AlC
	T. Liao; J. Y. Wang; Y. C. Zhou
	2008
发表期刊	Scripta Materialia
ISSN	1359-6462
卷号	59 期号:8 页码:854-857
摘要	We performed ab initio calculations for monovacancy formation and migration in Ti2AlC. Carbon and aluminum vacancies have almost equally low formation energies, respectively, at (Ti- and Al-rich) and (Ti- and C-rich) growth conditions, wherein both defects exhibit a high equilibrium concentration and structural tolerance to large off-stoichiometry in Ti2AlC. In contrast, V-Ti has the highest formation energy at all possible conditions. The intrinsic migration energies of various vacancies are determined to be in the sequence E-m(V-Al) < E-m(V-Ti) < E-m(V-C). (c) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
部门归属	[liao, ting; wang, jingyang; zhou, yanchun] chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china. [wang, jingyang] chinese acad sci, int ctr mat phys, inst met res, shenyang 110016, peoples r china. [liao, ting] chinese acad sci, grad sch, beijing 100039, peoples r china.;wang, jy (reprint author), chinese acad sci, high performance ceram div, shenyang natl lab mat sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;jywang@imr.ac.cn
关键词	Vacancy First Principles Diffusion Ceramic Chemical Potential Microstructural Characterization Defects 1st-principles Energetics Solids Gaas
URL	查看原文
WOS记录号	WOS:000259047100014
引用统计	被引频次：61[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/321006/32925
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	T. Liao,J. Y. Wang,Y. C. Zhou. Ab initio modeling of the formation and migration of monovacancies in Ti2AlC[J]. Scripta Materialia,2008,59(8):854-857.
APA	T. Liao,J. Y. Wang,&Y. C. Zhou.(2008).Ab initio modeling of the formation and migration of monovacancies in Ti2AlC.Scripta Materialia,59(8),854-857.
MLA	T. Liao,et al."Ab initio modeling of the formation and migration of monovacancies in Ti2AlC".Scripta Materialia 59.8(2008):854-857.