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Ab initio melting curve of the fcc phase of aluminum Lidunka Vocadlo1
 

Summary: Ab initio melting curve of the fcc phase of aluminum
Lidunka Vocadlo1
and Dario Alfe`1,2
1
Department of Geological Sciences, University College London, Gower Street, London, WC1E 6BT, England
2
Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, England
Received 16 July 2001; revised manuscript received 29 October 2001; published 30 May 2002
The melting curve of the face-centered cubic fcc phase of aluminum has been determined from 0 to
150 GPa using first-principles calculations of the free energies of both the solid and liquid. The calculations
are based on density functional theory within the generalized gradient approximation using ultrasoft Vanderbilt
pseudopotentials. The free energy of the harmonic solid has been calculated within the quasiharmonic approxi-
mation using the small-displacement method; the free energy of the liquid and the anharmonic correction to the
free energy of the solid have been calculated via thermodynamic integration from suitable reference systems,
with thermal averages calculated using ab initio molecular dynamics. The resulting melting curve is in good
agreement with both static compression measurements and shock data.
DOI: 10.1103/PhysRevB.65.214105 PACS number s : 64.70.Dv, 62.50. p
I. INTRODUCTION
The determination of the melting curves of materials to
very high pressures is of fundamental importance to our un-

  

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

 

Collections: Chemistry; Geosciences; Physics