期刊
PHYSICAL REVIEW B
卷 81, 期 14, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.140202
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资金
- CINES
- IDRIS [INP2227/72914]
- ANR [ANR: BLAN06-3_138079]
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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