Summary: Z .Physics of the Earth and Planetary Interiors 120 2000 145­152
www.elsevier.comrlocaterpepi
First principles calculations on the diffusivity and viscosity of
liquid Fe­S at experimentally accessible conditions
Lidunka Vocadlo a,)
, Dario Alfe a
, Geoffrey D. Price a
, Michael J. Gillan b
`
a
Research School of Geological and Geophysical Sciences, Birkbeck College and UniÕersity College London, Gower Street, London,
WC1E 6BT, UK
b
Department of Physics and Astronomy, UniÕersity College London, Gower Street, London, WC1E 6BT, UK
Received 27 December 1999; received in revised form 13 March 2000; accepted 13 March 2000
Abstract
Ab initio molecular dynamics calculations, based upon density functional theory within the generalised gradient
Z .approximation GGA using ultrasoft non-norm conserving Vanderbilt pseudopotentials, have been used to predict the
transport properties of liquid Fe­S. In order to compare our simulations with experimental data, the simulations were
performed for the eutectic composition of Fe­S at the experimentally accessible conditions of 5 GPa and of 1300 and 1500

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London
Price, G. David - Department Earth Sciences, University College London
Voèadlo, Lidunka - Department Earth Sciences, University College London

Collections: Chemistry; Geosciences; Materials Science; Physics