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	Structural stability of the metastable solid solution in the equilibrium immiscible Ag-Mo system predicted by an ab initio derived potential
	Dai, X.D. ; Gong, H.R. ; Liu, B.X.
	2010-05-10 ; 2010-05-10
关键词	Theoretical or Mathematical/ ab initio calculations crystal structure heat of formation lattice constants molecular dynamics method molybdenum alloys silver alloys solid solutions/ structural stability metastable solid solution ab initio derived potential cohesive energies lattice constants Finnis-Sinclair potential molecular dynamics simulation fcc crystalline structure lattice constant Vegard law heats of formation Micdema theory AgMo/ A6185 Modelling and computer simulation of solid structure A6155H Crystal structure of specific alloys A8260C Enthalpies of combustion, reaction and formation/ AgMo/bin Ag/bin Mo/bin
中文摘要	Based on the cohesive energies and lattice constants of a few possible non-equilibrium Ag-Mo compounds obtained by ab initio calculation, a Finnis-Sinclair (FS) potential of the equilibrium immiscible Ag-Mo system is derived. Applying the proven realistic potential, molecular dynamics simulation is carried out to study, at an atomic scale, the structural stability of the Ag-based solid solutions. The simulation results predict that the fcc crystalline structure can be preserved until the Mo concentration reaches 13at.% and the correlation of the lattice constant of the Ag-based solid solutions vs the Mo concentration is in good agreement with Vegard's law. In addition, the heats of formation of the fcc Ag-Mo solid solutions calculated by the derived potential are quite agreeable with that calculated by Micdema's theory.
语种	英语 ; 英语
出版者	Phys. Soc. Japan ; Japan
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/21014]
专题	清华大学
推荐引用方式 GB/T 7714	Dai, X.D.,Gong, H.R.,Liu, B.X.. Structural stability of the metastable solid solution in the equilibrium immiscible Ag-Mo system predicted by an ab initio derived potential[J],2010, 2010.
APA	Dai, X.D.,Gong, H.R.,&Liu, B.X..(2010).Structural stability of the metastable solid solution in the equilibrium immiscible Ag-Mo system predicted by an ab initio derived potential..
MLA	Dai, X.D.,et al."Structural stability of the metastable solid solution in the equilibrium immiscible Ag-Mo system predicted by an ab initio derived potential".(2010).

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