First-principles study of the tensile and fracture of the Al/TiN interface

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	First-principles study of the tensile and fracture of the Al/TiN interface
	H. Z. Zhang; L. M. Liu; S. Q. Wang
	2007
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	38 期号:4 页码:800-806
摘要	Employing the density functional theory, we investigate the tensile and fracture processes of the Al/TiN(001) interface. The simulation presents directly the strain-stress relationship, the ideal tensile strength and the process of bond breaking of the system. Through the analysis of deformation, we find that the softer Al layers deform larger than the harder TiN layers during the tensile process. And fracture occurs between the interface and the sub-interface Al layers. In addition, the results show that during the tensile process, the ripple of the interfacial TiN layer decreases gradually with the increment of the strain. Charge transfer was detected from the Al to TiN layers near the interface area during the tensile process by means of charge density and density of states analyses. The charge transfer affects the fracture process. Compared to our previous study of the Al/TiN(111) interface, the Al/TiN(001) interface has smaller work of adhesion and larger tensile strength than the Al/TiN(111) interface. Our investigation shows that the fractures of the Al/TiN(001) and (111) interface systems both happen in the Al layers near the interface. (c) 2006 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.;zhang, hz (reprint author), chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china;hzzhang@imr.ac.cn
关键词	Density Functional Calculation Tensile Fracture Interface Nitrides Metal-ceramic Interfaces Titanium Carbide Nitride Adhesion Aluminum Surfaces Stability Exchange
URL	查看原文
WOS记录号	WOS:000244364300033
引用统计	被引频次：34[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/321006/34027
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Z. Zhang,L. M. Liu,S. Q. Wang. First-principles study of the tensile and fracture of the Al/TiN interface[J]. Computational Materials Science,2007,38(4):800-806.
APA	H. Z. Zhang,L. M. Liu,&S. Q. Wang.(2007).First-principles study of the tensile and fracture of the Al/TiN interface.Computational Materials Science,38(4),800-806.
MLA	H. Z. Zhang,et al."First-principles study of the tensile and fracture of the Al/TiN interface".Computational Materials Science 38.4(2007):800-806.