First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface

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	First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface
	P. Peng; A. K. Soh; R. Yang; Z. Q. Hu
	2006
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	38 期号:2 页码:354-361
摘要	A first principles investigation of alloying effects of Re on the properties of Ni/Ni3Al interface was conducted using a plane-wave pseudopotential method. Re atoms were found to occupy Ni sites of the interface region in the following order of preference: gamma-Ni block, coherent (002) interface, gamma'-Ni3Al block. A series of interface models were constructed and the influence of the presence and location of Re atoms on the local interatomic interactions at the Ni/Ni3Al interface was evaluated in terms of Griffith rupture work and Mulliken's population analysis. Consistent with experimental fact, the substitution of Re for Ni at the coherent interfacial layer was found beneficial for improving the rupture strength and toughness of the Ni/Ni3Al interface. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	univ hong kong, dept mech engn, hong kong, hong kong, peoples r china. hunan univ, sch mat sci & engn, changsha 410082, peoples r china. chinese acad sci, inst met res, shenyang 110016, peoples r china.;soh, ak (reprint author), univ hong kong, dept mech engn, pokfulam rd, hong kong, hong kong, peoples r china;aksoh@hkucc.hku.hk
关键词	Interface Structure First-principle Electron Theory Alloying Effects Single-crystal Superalloys Gamma/gamma' Interface Electronic-structure Atom-probe Principles Elements Gamma' Ru
URL	查看原文
WOS记录号	WOS:000242875400015
引用统计	被引频次：45[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/321006/34425
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Peng,A. K. Soh,R. Yang,et al. First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface[J]. Computational Materials Science,2006,38(2):354-361.
APA	P. Peng,A. K. Soh,R. Yang,&Z. Q. Hu.(2006).First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface.Computational Materials Science,38(2),354-361.
MLA	P. Peng,et al."First-principles study of alloying effect of Re on properties of Ni/Ni3Al interface".Computational Materials Science 38.2(2006):354-361.