First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC

doi:10.1557/JMR.2009.0377

IMR OpenIR

	First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC
	Liao, Ting 1,2; Wang, Jingyang 1; Li, Meishuan 1; Zhou, Yanchun 1
通讯作者	Wang, Jingyang(jywang@imr.ac.cn)
	2009-10-01
发表期刊	JOURNAL OF MATERIALS RESEARCH
ISSN	0884-2914
卷号	24 期号:10 页码:3190-3196
摘要	We performed density-functional calculations of oxygen incorporation and diffusion in layered Ti2AlC for a range of intrinsic- and impurity-element chemical potentials. In view of the thermal equilibrium coexistence between oxygen-dissolved Ti2AlC and the oxide scale, a thermodynamic scheme is presented that allows the comparison of the relative stability of oxygen defects in different exterior environments. The calculations show that the oxygen atom favors substitution on carbon lattice sites (O-C) under oxygen-lean conditions and high temperatures, whereas the occurrence of an oxygen interstitial in the aluminum atomic layer (IO-tri) becomes more preferential in an oxygen-rich atmosphere and low temperatures. Interstitial oxygen (IO-tri) diffusion via a metastable interstitial site (IO-oct) has a comparatively low migration energy. The substitutional oxygen defect (O-C) diffuses by exchanging with neighboring carbon vacancy, which needs a relatively high diffusion barrier.
资助者	National Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China
DOI	10.1557/JMR.2009.0377
收录类别	SCI
语种	英语
资助项目	National Outstanding Young Scientist Foundation ; Natural Sciences Foundation of China[50832008] ; Natural Sciences Foundation of China[50672102]
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
WOS记录号	WOS:000270500100025
出版者	CAMBRIDGE UNIV PRESS
引用统计	被引频次：23[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/321006/97992
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, High Performance Ceram Div, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Liao, Ting,Wang, Jingyang,Li, Meishuan,et al. First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC[J]. JOURNAL OF MATERIALS RESEARCH,2009,24(10):3190-3196.
APA	Liao, Ting,Wang, Jingyang,Li, Meishuan,&Zhou, Yanchun.(2009).First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC.JOURNAL OF MATERIALS RESEARCH,24(10),3190-3196.
MLA	Liao, Ting,et al."First-principles study of oxygen incorporation and migration mechanisms in Ti2AlC".JOURNAL OF MATERIALS RESEARCH 24.10(2009):3190-3196.