First-principles study of oxygen incorporation and migration mechanisms in Ti(2)AlC

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	First-principles study of oxygen incorporation and migration mechanisms in Ti(2)AlC
	T. Liao; J. Y. Wang; M. S. Li; Y. C. Zhou
	2009
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 Ti(2)AlC for a range of intrinsic- and impurity-element chemical potentials. In view of the thermal equilibrium coexistence between oxygen-dissolved Ti(2)AlC 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 (I(O-tri)) becomes more preferential in an oxygen-rich atmosphere and low temperatures. Interstitial oxygen (I(O-tri)) diffusion via a metastable interstitial site (I(O-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.
部门归属	[liao, ting; wang, jingyang; li, meishuan; zhou, yanchun] chinese acad sci, high performance ceram div, shenyang natl lab mat sci, 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, shenyang 110016, peoples r china, peoples r china;jywang@imr.ac.cn
关键词	Ab-initio Calculations Oxidation Behavior Air Ti3alc2
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32059
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,M. S. Li,et al. First-principles study of oxygen incorporation and migration mechanisms in Ti(2)AlC[J]. Journal of Materials Research,2009,24(10):3190-3196.
APA	T. Liao,J. Y. Wang,M. S. Li,&Y. C. Zhou.(2009).First-principles study of oxygen incorporation and migration mechanisms in Ti(2)AlC.Journal of Materials Research,24(10),3190-3196.
MLA	T. Liao,et al."First-principles study of oxygen incorporation and migration mechanisms in Ti(2)AlC".Journal of Materials Research 24.10(2009):3190-3196.