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Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2011

Local order and dynamic properties in liquid Au-Ge eutectic alloys by ab initio molecular dynamics

Résumé

We report the results of first-principles molecular dynamics simulations for liquid and undercooled eutectic Au(72)Ge(28) alloys at various temperatures. In comparison with the parent Au(81)Si(19) liquid, we find a much less pronounced chemical short-range order in Au(72)Ge(28), mainly due to the increasing influence of Ge-Ge nearest neighbor packing. In addition, a structural analysis using three-dimensional pair-analysis techniques evidences an icosahedral short-range order and its evolution with temperature, closer to that of pure Au than to that of Au(81)Si(19). We use such differences to understand the dynamic properties of both systems and to discuss disparities in other properties of Au(72)Ge(28) and Au(81)Si(19) alloys.

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Matériaux
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Dates et versions

hal-00640186 , version 1 (10-11-2011)

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A. Pasturel, N. Jakse. Local order and dynamic properties in liquid Au-Ge eutectic alloys by ab initio molecular dynamics. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (13), ⟨10.1103/PhysRevB.84.134201⟩. ⟨hal-00640186⟩
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