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

A. Pasturel | Zendy; Emre S. Tasci | Zendy; Marcel H. F. Sluiter | Zendy; N. Jakse | Zendy

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

Author(s) -

A. Pasturel,

Emre S. Tasci,

Marcel H. F. Sluiter,

N. Jakse

Publication year - 2010

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.81.140202

Subject(s) - eutectic system , materials science , molecular dynamics , icosahedral symmetry , alloy , chemical physics , ab initio , yield (engineering) , thermodynamics , structural stability , thermal diffusivity , phase (matter) , diffusion , crystallography , computational chemistry , physics , chemistry , metallurgy , structural engineering , engineering , quantum mechanics

International audienceWe 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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