Ni/Ni(3)Al interface: A density functional theory study

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	Ni/Ni(3)Al interface: A density functional theory study
	C. Wang; C. Y. Wang
	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/Ni(3)Al 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.
部门归属	[wang, cong; wang, chong-yu] tsinghua univ, dept phys, beijing 100084, peoples r china. [wang, chong-yu] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;wang, c (reprint author), tsinghua univ, dept phys, beijing 100084, peoples r china;wangcong00@mails.tsinghua.edu.cn
关键词	First-principle Interface Electronic Structure Metallic Multilayers Gamma'-phase Energy Ni Al Mechanisms Crystal
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32338
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. Wang,C. Y. Wang. Ni/Ni(3)Al interface: A density functional theory study[J]. Applied Surface Science,2009,255(6):3669-3675.
APA	C. Wang,&C. Y. Wang.(2009).Ni/Ni(3)Al interface: A density functional theory study.Applied Surface Science,255(6),3669-3675.
MLA	C. Wang,et al."Ni/Ni(3)Al interface: A density functional theory study".Applied Surface Science 255.6(2009):3669-3675.