First-principles study of the properties of Ni/Ni3Al interface doped with B or P

doi:10.1016/j.msea.2005.10.019

IMR OpenIR

	First-principles study of the properties of Ni/Ni3Al interface doped with B or P
	Peng, P ; Zhou, DW ; Liu, JS ; Yang, R ; Hu, ZQ
通讯作者	Peng, P(ppeng@hnu.cn)
	2006-01-25
发表期刊	MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
ISSN	0921-5093
卷号	416 期号:1-2 页码:169-175
摘要	By using a first-principles pseudopotential plane-wave method and the CASTEP program, the energetics and electronic structures as well as bonding characteristics of the Ni/Ni3Al interface doped with B or P have been investigated. For Ni/Ni3Al interface with a B or P atom placed at its octahedral center, fracture occurs by cleavage along the (0 0 1) atomic layer in the gamma'-Ni3Al block in a brittle manner, similar to the clean Ni/Ni3Al interface, but its rupture strength W increases by 0.736 J/m(2) and 0.537 J/m(2), respectively. B-doping can obviously improve the local toughness of the interfacial region between the (0 0 1) atomic layer in the gamma-Ni block and the coherent (0 0 2) atomic layer, i.e.. region-2, whereas P-doping is deleterious for the local toughness of the interfacial regions, especially in region-1 bound by the coherent (0 0 2) atomic layer and the (0 0 1) atomic layer in the gamma'-Ni3Al block. The increase of W in the B- or P-doped systems can be attributed to the enrichment of covalent electron density between the first nearest neighbor (FNN) Ni-Al in region-1. The change of electron interactions between first nearest neighbor atoms in the interfacial regions caused by the displacement of atoms at the interfacial center octahedron is responsible for the toughening effect of B-doping and the brittle influence of P-doping on the Ni/Ni3Al interface. (c) 2005 Elsevier B.V. All rights reserved.
关键词	Ni/Ni3Al interface electronic structure bond overlap population work of separation plane-wave pseudopotential method
DOI	10.1016/j.msea.2005.10.019
收录类别	SCI
语种	英语
WOS研究方向	Science & Technology - Other Topics ; Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000234773900023
出版者	ELSEVIER SCIENCE SA
引用统计	被引频次：33[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/321006/89060
专题	中国科学院金属研究所
通讯作者	Peng, P
作者单位	1.Hunan Univ, Sch Mat Sci & Engn, Changsha 410082, Peoples R China 2.Chinese Acad Sci, Met Res Inst, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Peng, P,Zhou, DW,Liu, JS,et al. First-principles study of the properties of Ni/Ni3Al interface doped with B or P[J]. MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,2006,416(1-2):169-175.
APA	Peng, P,Zhou, DW,Liu, JS,Yang, R,&Hu, ZQ.(2006).First-principles study of the properties of Ni/Ni3Al interface doped with B or P.MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING,416(1-2),169-175.
MLA	Peng, P,et al."First-principles study of the properties of Ni/Ni3Al interface doped with B or P".MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING 416.1-2(2006):169-175.