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	Metastable phase formation in the immiscible Cu-Co system studied by thermodynamic, molecular dynamics and ab initio calculations together with ion beam mixing
	Yan, H. F. ; Shen, Y. X. ; Guo, H. B. ; Liu, B. X.
	2010-05-10 ; 2010-05-10
关键词	SOLID-STATE AMORPHIZATION BINARY METAL SYSTEMS TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET MAGNETIC-PROPERTIES AMORPHOUS-ALLOYS MULTILAYERS SEMICONDUCTORS PRECIPITATION ENTHALPIES Physics, Condensed Matter
中文摘要	For the equilibrium immiscible Cu-Co system with a positive heat of formation of +10 kJ mol(-1), ab initio calculations were used to predict the physical properties of the metastable D0(19) and L1(2) structures for the Cu75Co25 phases and the D0(19) structure for the Cu25Co75 alloy. Based on the ab initio calculation results, an n-body Cu-Co potential was constructed and proven to be realistic. Applying the constructed Cu-Co potential, molecular dynamics simulations predict that the amorphous phase could be obtained at around Cu60Co40 and its atomic distribution could be inhomogeneous. Experimentally, by using ion beam mixing with 200 keV Xe+ ions, an amorphous Cu60Co40 phase with inhomogeneous morphology was indeed obtained at a dose of 1 x 10(15) Xe+ cm(-2). Increasing the irradiation dose to 4 x 10(15) Xe+ cm(-2), a mixture of Cu-rich and Co-rich metastable phases was obtained. Besides, a mixture of FCC and HCP structures was observed in the Cu82Co18 multilayered sample and an HCP structure was observed in the Cu26Co74 multilayered sample. It was found that the lattice constants of the FCC and HCP phases determined by diffraction analysis were quite compatible with those predicted by the ab initio calculations.
语种	英语 ; 英语
出版者	IOP PUBLISHING LTD ; BRISTOL ; DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/21376]
专题	清华大学
推荐引用方式 GB/T 7714	Yan, H. F.,Shen, Y. X.,Guo, H. B.,et al. Metastable phase formation in the immiscible Cu-Co system studied by thermodynamic, molecular dynamics and ab initio calculations together with ion beam mixing[J],2010, 2010.
APA	Yan, H. F.,Shen, Y. X.,Guo, H. B.,&Liu, B. X..(2010).Metastable phase formation in the immiscible Cu-Co system studied by thermodynamic, molecular dynamics and ab initio calculations together with ion beam mixing..
MLA	Yan, H. F.,et al."Metastable phase formation in the immiscible Cu-Co system studied by thermodynamic, molecular dynamics and ab initio calculations together with ion beam mixing".(2010).

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