We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Creen-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].
First-principles calculation of transport coefficients / Alfe, D; Gillan, Mj. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 81:23(1998), pp. 5161-5164. [10.1103/PhysRevLett.81.5161]
First-principles calculation of transport coefficients
Alfe D
;
1998
Abstract
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Creen-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].I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
