First-principles study of polar Al/TiN(111) interfaces

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	First-principles study of polar Al/TiN(111) interfaces
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2004
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	52 期号:12 页码:3681-3688
摘要	This research purposes to investigate the optimal atomic structure, work of adhesion, electronic property and stability of polar Al/TiN(1 1 1) interfaces by density functional theory. The results were then compared with non-polar Al/TiN(0 0 1) interfaces. The outcome shows that the polar interface structure which most resembles the ceramic stacking sequence across the interface has the strongest adhesion. Due to high surface energies, adhesion energies of polar Al/TiN(1 1 1) interfaces are larger than those of Al/ TiN(0 0 1) interfaces. A thorough study of the electronic structure reveals that the N-terminated interface is the polar covalent bond, and the Ti-terminated interface mainly shows the metallic covalent interaction. The formation mechanism of interfacial AlN layer has also been well considered. Finally, thermodynamic examination shows that stabilities of both polar TiN(1 1 1) surfaces and Al/ TiN(1 1 1) interfaces depend on the nitrogen chemical potential. This fact explains well the available experimental results. (C) 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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;lmliu@imr.ac.cn
关键词	Ab Initio Calculation Surface And Interface Mechanical Properties Adhesion Nitrides Metal-ceramic Interfaces Ab-initio Calculations Surface Energies Diffusion-barriers First-principles Solid Metals Thin-films Adhesion Tin Al
URL	查看原文
WOS记录号	WOS:000222707800029
引用统计	被引频次：207[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/321006/35463
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 polar Al/TiN(111) interfaces[J]. Acta Materialia,2004,52(12):3681-3688.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2004).First-principles study of polar Al/TiN(111) interfaces.Acta Materialia,52(12),3681-3688.
MLA	L. M. Liu,et al."First-principles study of polar Al/TiN(111) interfaces".Acta Materialia 52.12(2004):3681-3688.