First-Principles Calculation of Transport Coefficients
نویسندگان
چکیده
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 no more than an order of magnitude higher than that of typical liquid metals under ambient conditions. [S0031-9007(98)07869-7]
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تاریخ انتشار 1998