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VOLUME 81, NUMBER 23 P H Y S I C A L R E V I E W L E T T E R S 7 DECEMBER 1998 First-Principles Calculation of Transport Coefficients
 

Summary: VOLUME 81, NUMBER 23 P H Y S I C A L R E V I E W L E T T E R S 7 DECEMBER 1998
First-Principles Calculation of Transport Coefficients
Dario Alfè
Geological Sciences Department, University College London, Gower Street, London WC1E 6BT, United Kingdom
Michael J. Gillan
Physics Department, Keele University, Keele, Staffordshire ST5 5BG, United Kingdom
(Received 7 May 1998)
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]
PACS numbers: 66.20.+d, 71.15.Pd
Since the pioneering work of Car and Parrinello [1]
first-principles molecular dynamics (FPMD) has become a
widely used technique for investigating condensed matter.
For liquids and solids in thermal equilibrium many quan-
tities of interest are readily calculated, including thermo-
dynamic functions, structure factors, radial distribution

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences