First-principles study of the polar TiC/Ti interface

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	First-principles study of the polar TiC/Ti interface
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2003
发表期刊	Journal of Materials Science & Technology
ISSN	1005-0302
卷号	19 期号:6 页码:540-544
摘要	The interface structure, work of adhesion, and bonding character of the polar TiC/Ti interface have been examined by the first-principles density functional plane-wave pseudopotential calculations. Both Ti- and C-terminated interfaces including six different interface structures were calculated, which present quite different features. For the Ti-terminated interface, the interfacial Ti-Ti bond has a strong metallic and weak covalent character; while for the C-terminated interface, the interfacial bond is a strong polar covalent interaction between the Ti-3d and C-2p orbital. The work of adhesion of C-terminated interface is nearly 9 J/m(2) stronger than that of the Ti-terminated. It is found that each termination has relatively large work of adhesion, which is consistent with other polar interfaces.
部门归属	chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china.;liu, lm (reprint author), chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china;lmliu@imr.ac.cn
关键词	First-principles Metal/ceramic Interface Adhesion Carbides Generalized Gradient Approximation Metal-ceramic Interfaces First-principles Adhesion Pressure Mechanism Substrate Titanium Energy Mmc
URL	查看原文
WOS记录号	WOS:000188365400008
引用统计	被引频次：16[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/321006/35929
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. First-principles study of the polar TiC/Ti interface[J]. Journal of Materials Science & Technology,2003,19(6):540-544.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2003).First-principles study of the polar TiC/Ti interface.Journal of Materials Science & Technology,19(6),540-544.
MLA	L. M. Liu,et al."First-principles study of the polar TiC/Ti interface".Journal of Materials Science & Technology 19.6(2003):540-544.