Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics - Archive ouverte HAL
Article Dans Une Revue Physical Review B: Condensed Matter and Materials Physics (1998-2015) Année : 2010

Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics

Résumé

We report the results of first-principles molecular-dynamics simulations for liquid and undercooled eutectic Au81Si19 alloys at various temperatures. Through comparisons between Au81Si19 and Au liquids, we show the strong effects of Si alloying on the atomic-scale structure, namely the occurrence of a well-defined chemical short-range order and the slowing of the formation of icosahedral local motifs as a function of temperature. Such a behavior may explain the stability of the liquid phase at the eutectic composition by an enhancement of AuSi interactions. In examining the dynamic properties of both systems, we demonstrate a strong interplay between these structural changes and the evolution of diffusivity at low temperatures. All these results yield a possible scenario for the occurrence of such an unusual deep eutectic point.

Domaines

Matériaux

Dates et versions

hal-00528045 , version 1 (20-10-2010)

Identifiants

Citer

A. Pasturel, E.S. Tasci, M.H.F. Sluiter, N. Jakse. Structural and dynamic evolution in liquid Au-Si eutectic alloy by ab initio molecular dynamics. Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 81 (14), pp.4. ⟨10.1103/PhysRevB.81.140202⟩. ⟨hal-00528045⟩
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