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	Metastable isomorphous phase diagram of the peritectic Ni-Ru system predicted by ab initio and molecular dynamics calculations
	Li, JH ; Guo, HB ; Kong, LT ; Liu, BX
	2010-05-10 ; 2010-05-10
关键词	AMORPHOUS ALLOY FORMATION METAL-METAL MULTILAYERS GLASS-FORMING ABILITY TRANSITION-METALS SIMULATION FCC HCP SOLUBILITY ENERGY Physics, Condensed Matter
中文摘要	With the aid of ab initio calculation, an n-body potential of the equilibrium peritectic Ni-Ru (fcc-hcp) system is derived under the second-moment approximation of the tight-binding formalism. The derived Ni-Ru potential is proven to be relevant not only in reproducing some static properties, such as the cohesive energies and elastic constants, etc., also in reproducing some dynamic properties, such as the melting points and thermal-expansion coefficients, etc. Applying the proven realistic Ni-Ru potential, molecular dynamics simulations show that a crystalline solid solution of either fcc or hcp structure would always win while competing with its amorphous counterpart over the entire composition range, predicting that under a nonequilibrium condition, the Ni-Ru system may feature an isomorphous phase diagram, i.e., predicting a hardly glass-forming ability of the Ni-Ru system, which, however, was previously defined as a possibly glass-forming system. Interestingly, the prediction is in good agreement with the fact that no amorphous Ni-Ru alloy has so far been obtained by any glass-producing technique as well as with that deduced from the thermodynamic calculations. Besides, the present calculations demonstrate the possibility for an equilibrium fcc-hcp system to have a metastable isomorphous phase diagram, implying that a part of the previously defined possibly glass-forming systems may convert into the hardly glass-forming ones.
语种	英语 ; 英语
出版者	AMERICAN PHYSICAL SOC ; COLLEGE PK ; ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/21243]
专题	清华大学
推荐引用方式 GB/T 7714	Li, JH,Guo, HB,Kong, LT,et al. Metastable isomorphous phase diagram of the peritectic Ni-Ru system predicted by ab initio and molecular dynamics calculations[J],2010, 2010.
APA	Li, JH,Guo, HB,Kong, LT,&Liu, BX.(2010).Metastable isomorphous phase diagram of the peritectic Ni-Ru system predicted by ab initio and molecular dynamics calculations..
MLA	Li, JH,et al."Metastable isomorphous phase diagram of the peritectic Ni-Ru system predicted by ab initio and molecular dynamics calculations".(2010).

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