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	Atomistic simulation of misfit dislocation in metal/oxide interfaces
	Long, Y. ; Chen, N. X.
	2010-05-06 ; 2010-05-06
关键词	misfit dislocation metal/oxide interface Chen-Mobius inversion method RESOLUTION ELECTRON-MICROSCOPY MOLECULAR-DYNAMICS SIMULATIONS BRILLOUIN-ZONE INTEGRATIONS METAL-OXIDE INTERFACES X-RAY-SCATTERING PAIR POTENTIALS CU(111)/ALPHA-AL2O3(0001) INTERFACE INTERATOMIC POTENTIALS IMAGE INTERACTIONS MGO(001) SURFACE Materials Science, Multidisciplinary
中文摘要	In this work, we use a Chen-Mobius inversion method to get the interatomic potentials for metal/oxide interfaces, and then study the misfit dislocation in a series of interfaces, including Au/MgO, Rh/MgO and Ni/MgO. The calculation shows that dislocation line always prefers at the first monolayer of metal side, with metal on top of Mg at the dislocation core, and metal on top of O at the interface coherent area. Also, the Burgers vector for these interfaces is determined at two cases. For Rh/MgO and Ni/MgO, it keeps the value of a/2[110]. But for Au/MgO, it changes from a/2[110] to a[100] as the number of monolayers in metal side increases. This work shows a theoretical understanding of misfit dislocations in metal/oxide interfaces, from dislocation structure, density to Burgers vector orderly, and gives some hints to experiments. (C) 2007 Elsevier B.V. All rights reserved.
语种	英语 ; 英语
出版者	ELSEVIER SCIENCE BV ; AMSTERDAM ; PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14971]
专题	清华大学
推荐引用方式 GB/T 7714	Long, Y.,Chen, N. X.. Atomistic simulation of misfit dislocation in metal/oxide interfaces[J],2010, 2010.
APA	Long, Y.,&Chen, N. X..(2010).Atomistic simulation of misfit dislocation in metal/oxide interfaces..
MLA	Long, Y.,et al."Atomistic simulation of misfit dislocation in metal/oxide interfaces".(2010).

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