First-principles study of metal/nitride polar interfaces: Ti/TiN

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	First-principles study of metal/nitride polar interfaces: Ti/TiN
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2003
发表期刊	Surface and Interface Analysis
ISSN	0142-2421
卷号	35 期号:10 页码:835-841
摘要	We have examined the optimal interface structure, ideal work of adhesion and bonding character of polar Ti(110)/TiN(111) interfaces by first-principles density-functional plane-wave pseudopotential calculations. Both Ti- and N-terminated interfaces, including six different interface structures, were calculated. The interface structure for each termination, continuing the TiN crystal structure across the interface, has the largest work of adhesion. Although both terminations yield substantial adhesion energies in the range 3-7 J m(-2), the N-terminated interface is similar to4 J m(-2) stronger than the Ti-terminated interface. Analysis of the interfacial electronic structure shows that the Ti-terminated interface is a mixed strong, metallic and weak covalent character, whereas the N-terminated interface is a polar covalent bond similar to the Ti/TiC interface. Further study of the separation of the optimal interface shows that the cleavages will never fracture at the interface due to the strong bonding, which is consistent with the experimental results. Copyright (C) 2003 John Wiley Sons, Ltd.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, lm (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china
关键词	First Principles Metal/ceramic Interface Adhesion Carbides Nitrides Metal-ceramic Interfaces Mechanical-properties First-principles Adhesion Pressure Tin Substrate Surfaces Mmc
URL	查看原文
WOS记录号	WOS:000185950800012
引用统计	被引频次：42[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/321006/35930
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 metal/nitride polar interfaces: Ti/TiN[J]. Surface and Interface Analysis,2003,35(10):835-841.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2003).First-principles study of metal/nitride polar interfaces: Ti/TiN.Surface and Interface Analysis,35(10),835-841.
MLA	L. M. Liu,et al."First-principles study of metal/nitride polar interfaces: Ti/TiN".Surface and Interface Analysis 35.10(2003):835-841.