The first principles calculation of transport coefficients

Details The first principles calculation of transport coefficients The first principles calculation of transport coefficients

1998-05-07

arxiv.org/abs/cond-mat/9805082v1

Physics

Condensed Matter

four pages, including four figures

Scientific paper

10.1103/PhysRevLett.81.5161

We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a statistical error of only ca. 5%. The importance of such calculations is illustrated by results for a liquid iron-sulfur alloy under Earth's core conditions, which indicate that the viscosity of the liquid outer core is not substantially higher than that of typical liquid metals under ambient conditions.

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