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	First-principles study of boron segregation to the edge dislocation in B2-ordered FeAl
	Yan, JA ; Wang, CY ; Wang, SY
	2010-05-06 ; 2010-05-06 ; OCT
关键词	POINT-DEFECTS IMPURITY SEGREGATION ATOMIC DEFECTS AB-INITIO ALLOYS ENERGIES B2 INTERMETALLICS NI3AL AL Physics, Condensed Matter
中文摘要	Density functional theory is employed to study the segregation of boron in [100](010) edge dislocation core in B2-ordered FeAl. We demonstrate that the observed boron atmosphere accompanied with large Al depletion in the compressed region of dislocation core cannot be ascribed to the single substitution of boron for Al or simple interstitial states. Instead, our calculation results suggest that (i) boron can segregate to the dilated region as interstitials, which is consistent with the classical Cottrell theory, and (ii) the boron interstitials possibly cluster together via the bridges of B substitution (for Al) in both the dilated and the compressed regions. Our theoretical study may be helpful for accounting for the recent experimental observations [Blavette , Science 286, 2317 (1999) and Annu. Rev. Mater. Res. 33, 215 (2003)].
语种	英语 ; 英语
出版者	AMERICAN PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14510]
专题	清华大学
推荐引用方式 GB/T 7714	Yan, JA,Wang, CY,Wang, SY. First-principles study of boron segregation to the edge dislocation in B2-ordered FeAl[J],2010, 2010, OCT.
APA	Yan, JA,Wang, CY,&Wang, SY.(2010).First-principles study of boron segregation to the edge dislocation in B2-ordered FeAl..
MLA	Yan, JA,et al."First-principles study of boron segregation to the edge dislocation in B2-ordered FeAl".(2010).

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