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Medientyp:
E-Artikel
Titel:
Excess Entropy Scaling Law for Diffusivity in Liquid Metals
Beteiligte:
Jakse, N.;
Pasturel, A.
Erschienen:
Springer Science and Business Media LLC, 2016
Erschienen in:
Scientific Reports, 6 (2016) 1
Sprache:
Englisch
DOI:
10.1038/srep20689
ISSN:
2045-2322
Entstehung:
Anmerkungen:
Beschreibung:
AbstractUnderstanding how dynamic properties depend on the structure and thermodynamics in liquids is a long-standing open problem in condensed matter physics. A very simple approach is based on the Dzugutov contribution developed on model fluids in which a universal (i.e. species-independent) connection relates the pair excess entropy of a liquid to its reduced diffusion coefficient. However its application to “real” liquids still remains uncertain due to the ability of a hard sphere (HS) reference fluid used in reducing parameters to describe complex interactions that occur in these liquids. Here we use ab initio molecular dynamics simulations to calculate both structural and dynamic properties at different temperatures for a wide series of liquid metals including Al, Au, Cu, Li, Ni, Ta, Ti, Zn as well as liquid Si and B. From this analysis, we demonstrate that the Dzugutov scheme can be applied successfully if a self-consistent method to determine the packing fraction of the hard sphere reference fluid is used as well as the Carnahan-Starling approach to express the excess entropy.