Ni/Ni3Al interface: A density functional theory study

doi:10.1016/j.apsusc.2008.10.017

IMR OpenIR

	Ni/Ni3Al interface: A density functional theory study
	Wang, Cong 1; Wang, Chong-Yu 1,2
通讯作者	Wang, Cong(wangcong00@mails.tsinghua.edu.cn)
	2009
发表期刊	APPLIED SURFACE SCIENCE
ISSN	0169-4332
卷号	255 期号:6 页码:3669-3675
摘要	The optimal geometries, mechanical and thermal properties, and electronic structures of the three low index (0 0 1), (1 1 0), (1 1 1) Ni/Ni3Al thin film were studied using first principle calculations. Simulated results indicated that Ni and Al atoms in gamma' phase preferred to place in the hollow site of Ni atoms in g phase. In hollow sitemodels, electronic states affected by interface localize within 2 atomic layers. While the top site model, electronic states localize within 3 atomic layers. It is also found that hollow site (1 1 0) interface has the best mechanical properties. Hollow site (0 0 1) interface is the most easily formed interface, which has the best thermodynamic properties. (C) 2008 Elsevier B. V. All rights reserved.
关键词	First-principle Interface Electronic structure
资助者	Ministry of Science and Technology of China
DOI	10.1016/j.apsusc.2008.10.017
收录类别	SCI
语种	英语
资助项目	Ministry of Science and Technology of China[2006CB605102]
WOS研究方向	Chemistry ; Materials Science ; Physics
WOS类目	Chemistry, Physical ; Materials Science, Coatings & Films ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:000261972100035
出版者	ELSEVIER SCIENCE BV
引用统计	被引频次：59[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/321006/98942
专题	中国科学院金属研究所
通讯作者	Wang, Cong
作者单位	1.Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Wang, Cong,Wang, Chong-Yu. Ni/Ni3Al interface: A density functional theory study[J]. APPLIED SURFACE SCIENCE,2009,255(6):3669-3675.
APA	Wang, Cong,&Wang, Chong-Yu.(2009).Ni/Ni3Al interface: A density functional theory study.APPLIED SURFACE SCIENCE,255(6),3669-3675.
MLA	Wang, Cong,et al."Ni/Ni3Al interface: A density functional theory study".APPLIED SURFACE SCIENCE 255.6(2009):3669-3675.