Local order and dynamic properties of liquid and undercooled CuxZr1-x alloys by ab initio molecular dynamics - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2008

Local order and dynamic properties of liquid and undercooled CuxZr1-x alloys by ab initio molecular dynamics

Résumé

We report the results of first-principles molecular-dynamics simulations for liquid and undercooled CuxZr1-x alloys at four different compositions. The local structure as defined by the partial pair-correlation functions and the Bhatia-Thornton partial structure factors is found to display a strong evolution as a function of composition. In addition, a structural analysis using three-dimensional pair-analysis techniques evidences an icosahedral short-range order much more pronounced around x(Cu)=0.64. In examining the dynamic properties of these alloys, we show a strong interplay between the structural changes and the evolution of the viscosity as a function of composition.
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Dates et versions

hal-00436890 , version 1 (27-11-2009)

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N. Jakse, A. Pasturel. Local order and dynamic properties of liquid and undercooled CuxZr1-x alloys by ab initio molecular dynamics. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2008, 78 (21), ⟨10.1103/PhysRevB.78.214204⟩. ⟨hal-00436890⟩

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