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Complementary approaches to the ab initio calculation of melting properties
 

Summary: Complementary approaches to the ab initio calculation
of melting properties
D. Alfe`
Geological Sciences Department, University College London, London WC1E 6BT, United Kingdom
and Physics and Astronomy Department, University College London, London WC1E 6BT, United Kingdom
M. J. Gillan
Physics and Astronomy Department, University College London, London WC1E 6BT, United Kingdom
G. D. Price
Geological Sciences Department, University College London, London WC1E 6BT, United Kingdom
Received 28 November 2001; accepted 23 January 2002
Several research groups have recently reported ab initio calculations of the melting properties of
metals based on density functional theory, but there have been unexpectedly large disagreements
between results obtained by different approaches. We analyze the relations between the two main
approaches, based on calculation of the free energies of solid and liquid and on direct simulation of
the two coexisting phases. Although both approaches rely on the use of classical reference systems
consisting of parametrized empirical interaction models, we point out that in the free energy
approach the final results are independent of the reference system, whereas in the current form of the
coexistence approach they depend on it. We present a scheme for correcting the predictions of the
coexistence approach for differences between the reference and ab initio systems. To illustrate the
practical operation of the scheme, we present calculations of the high-pressure melting properties of

  

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

 

Collections: Geosciences; Materials Science; Physics