First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface

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	First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface
	P. Peng; Z. H. Jin; R. Yang; Z. Q. Hu
	2004
发表期刊	Journal of Materials Science
ISSN	0022-2461
卷号	39 期号:12 页码:3957-3963
摘要	By using a discrete variational X-alpha (DV-X-alpha) method, the electronic structures and bonding strengths of Ni/Ni3Al (or gamma/gamma') interface with different lattice misfits (delta) were calculated in the framework of the nonrelativistic first-principles theory. In order to describe the effect of d on the interfacial binding strength and the structural stability of coherent gamma/gamma' interface, we calculated the interfacial binding covalent bond density (CBD) and the local environmental total bond overlap population (LTBOP). Very obvious effects of lattice misfits on the electronic structures of coherent gamma/gamma' interface were found. On one hand, less than -0.6% negative lattice misfit can increase the binding strength of the gamma/gamma' interface. On the other hand, the local environmental total bonding strength of the gamma/gamma' interface decreases with increasing magnitude of delta. Therefore, the magnitude and sign of lattice misfit must be carefully controlled to balance the high-temperature creep strength of Ni-base single crystal superalloy and the structural stability of the gamma/gamma' interface when one designs new alloys. (C) 2004 Kluwer Academic Publishers.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. hunan univ, mat sci & engn coll, changsha 410082, peoples r china. chinese acad sci, inst met res, titanium alloy lab, shenyang 110016, peoples r china.;peng, p (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;ppeng@imr.ac.cn
关键词	Single-crystal Superalloy Ni-base Superalloys Creep Deformation Electronic-structure Evolution
URL	查看原文
WOS记录号	WOS:000221940300013
引用统计	被引频次：26[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/321006/35512
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	P. Peng,Z. H. Jin,R. Yang,et al. First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface[J]. Journal of Materials Science,2004,39(12):3957-3963.
APA	P. Peng,Z. H. Jin,R. Yang,&Z. Q. Hu.(2004).First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface.Journal of Materials Science,39(12),3957-3963.
MLA	P. Peng,et al."First principles study of effect of lattice misfit on the bonding strength of Ni/Ni3Al interface".Journal of Materials Science 39.12(2004):3957-3963.