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

Journal article (2010)
Department
Materials Science and Engineering (Mechanical, Maritime and Materials Engineering) (TU Delft)
Copyright: © 2010 The Author(s); American Physical Society
DOI: https://doi.org/doi:10.1103/PhysRevB.81.140202
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Published Date

19-04-2010

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Source:

Physical Review B, 81 (14), 2010

Faculty

Mechanical, Maritime and Materials Engineering

Department

Materials Science and Engineering

Abstract

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.

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