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

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PASTUREL A., Tasci E. S., Sluiter M. H. F., JAKSE N.

PHYSICAL REVIEW B, vol.81, no.14, 2010 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 81 Issue: 14
  • Publication Date: 2010
  • Doi Number: 10.1103/physrevb.81.140202
  • Journal Name: PHYSICAL REVIEW B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Hacettepe University Affiliated: No

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.