The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study

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	The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study
	H. Z. Zhang ; S. Q. Wang
刊名	Journal of Physics-Condensed Matter
	2007
卷号	19 期号:22
关键词	metal-ceramic interfaces ab-initio aluminum-alloys adhesion al strength fracture wettability kinetics tensile
ISSN号	0953-8984
中文摘要	The adhesion and tensile behaviours of Zn and Mg contaminated Al/TiN(001) interfaces are investigated by first- principles calculations. The structures of the monolayer and half-monolayer Zn and Mg at the interface are studied. The results show that Zn and Mg greatly affect the adhesion and mechanical properties of the Al/TiN(001) interface. Both Zn and Mg increase the interfacial separation and decrease interface adhesion. During the tensile simulation, fractures of the Zn and Mg contaminated Al/TiN(001) interfaces are caused by the rupture of interface Zn-N and Mg-N bonds. The tensile strengths of them are smaller than that of the clean Al/TiN(001) interface. The Mg contaminated interfaces have higher work of adhesion and larger tensile strength than the Zn contaminated ones. The calculations are consistent with the experimental results and provide an insight from the atomic and electronic points of view.
原文出处	://WOS:000246568500014
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34029]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	H. Z. Zhang,S. Q. Wang. The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study[J]. Journal of Physics-Condensed Matter,2007,19(22).
APA	H. Z. Zhang,&S. Q. Wang.(2007).The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study.Journal of Physics-Condensed Matter,19(22).
MLA	H. Z. Zhang,et al."The effects of Zn and Mg on the mechanical properties of the Al/TiN interface: a first-principles study".Journal of Physics-Condensed Matter 19.22(2007).