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Structural and dynamic evolution in liquid Au-Si eutectic alloy byab initiomolecular dynamics

A. Pasturel, Emre S. Tasci, Marcel H. F. Sluiter, N. Jakse
2010 Physical Review B  
We report the results of first-principles molecular-dynamics simulations for liquid and undercooled eutectic Au 81 Si 19 alloys at various temperatures. Through comparisons between Au 81 Si 19 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
more » ... y 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.
doi:10.1103/physrevb.81.140202 fatcat:ulqazpuzrrdulcuhaljpb3nzzy