Atomic and electronic structures of the lattice mismatched metal-ceramic interface

IMR OpenIR

	Atomic and electronic structures of the lattice mismatched metal-ceramic interface
	L. M. Liu; S. Q. Wang; H. Q. Ye
	2004
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	16 期号:32 页码:5781-5790
摘要	This research purposes to investigate the atomic and electronic structures of the Al/TiC(001) interface with lattice misfit using the ab initio pseudopotential approach. A detailed analysis of the relaxed atomic structure reveals that the atoms over the initial unfavourable sites relax to the favourable sites along the lateral plane. The properties of the semicoherent interface can be taken as averages over the different coherent sites. In addition, the interface atoms in relatively favourable regions are dragged near to the interface, while those in unfavourable regions are pushed away from the interface. Therefore, a large war-ping near the interface is made perpendicular to the lateral plane. The calculated adhesions explain the different wetting results from the viewpoint of structural transition. The subsequent analysis of electronic properties demonstrates that adhesions dominate mainly via the strong Al-C covalent bond.
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, shenyang 110016, peoples r china;lmliu@imr.ac.cn
关键词	First-principles 1st Principles Adhesion Surfaces Misfit 1st-principles Wettability Al
URL	查看原文
WOS记录号	WOS:000223750600020
引用统计	被引频次：23[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/321006/35462
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. Atomic and electronic structures of the lattice mismatched metal-ceramic interface[J]. Journal of Physics-Condensed Matter,2004,16(32):5781-5790.
APA	L. M. Liu,S. Q. Wang,&H. Q. Ye.(2004).Atomic and electronic structures of the lattice mismatched metal-ceramic interface.Journal of Physics-Condensed Matter,16(32),5781-5790.
MLA	L. M. Liu,et al."Atomic and electronic structures of the lattice mismatched metal-ceramic interface".Journal of Physics-Condensed Matter 16.32(2004):5781-5790.