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Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core
 

Summary: Ab initio chemical potentials of solid and liquid solutions
and the chemistry of the Earth's core
D. Alfe`
Geological Sciences Department and Physics and Astronomy Department, University College London,
Gower Street, London WC1E 6BT, United Kingdom
M. J. Gillan
Physics and Astronomy Department, University College London, Gower Street, London WC1E 6BT,
United Kingdom
G. D. Price
Geological Sciences Department, University College London, Gower Street, London WC1E 6BT,
United Kingdom
Received 22 October 2001; accepted 1 February 2002
A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures
using ab initio techniques based on density functional theory DFT . The methods are designed to
give an ab initio approach to treating chemical equilibrium between coexisting solid and liquid
solutions, and particularly the partitioning ratios of solutes between such solutions. For the liquid
phase, the methods are based on the general technique of thermodynamic integration, applied to
calculate the change of free energy associated with the continuous interconversion of solvent and
solute atoms, the required thermal averages being computed by DFT molecular dynamics
simulation. For the solid phase, free energies and hence chemical potentials are obtained using DFT

  

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

 

Collections: Chemistry; Geosciences; Materials Science; Physics