Adhesion and bonding of the Al/TiC interface

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	Adhesion and bonding of the Al/TiC interface
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2004
发表期刊	Surface Science
ISSN	0039-6028
卷号	550 期号:1-3 页码:46-56
摘要	The electronic structure and adhesion of Al/TiC(001) interface are examined by density functional theory. Our results show the preferred configuration is the Al atom above the ceramic's metalloid atom. The calculated adhesion explains the conflicting experimental results of the Wad from the aspect of the establishing different chemical equilibrium bonds at the different temperatures. By applying several analysis methods we have thoroughly characterized the interfacial electronic structure. For the Ti-site the interfacial Al and Ti atoms form the metal/covalent bond, while for the C-site the interfacial Al and C atoms form the polar covalent interaction. In addition, we examine the effects of Mg and Si alloying elements at the interface, and find that Mg greatly deteriorates the interface and Si slightly improves the interface. The cleavage may take place preferentially at the interface with the help of interface strain energy, especially with the addition of Mg. This is in good agreement with the experimental result. (C) 2003 Elsevier B.V. All rights reserved.
部门归属	chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, lm (reprint author), chinese acad sci, met res inst, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;lmliu@imr.ac.cn
关键词	Density Functional Calculations Adhesion Carbides Coatings Wetting Metal-ceramic Interfaces Surface Energies First-principles Molten Aluminum Phase-formation 1st Principles Al Wettability Oxide Semiconductors
URL	查看原文
WOS记录号	WOS:000188817100008
引用统计	被引频次：71[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/321006/35464
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. M. Liu,S. Q. Wang,H. Q. Ye. Adhesion and bonding of the Al/TiC interface[J]. Surface Science,2004,550(1-3):46-56.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2004).Adhesion and bonding of the Al/TiC interface.Surface Science,550(1-3),46-56.
MLA	L. M. Liu,et al."Adhesion and bonding of the Al/TiC interface".Surface Science 550.1-3(2004):46-56.