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First-principles simulations of direct coexistence of solid and liquid aluminum Dario Alfe`
 

Summary: First-principles simulations of direct coexistence of solid and liquid aluminum
Dario Alfe`
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
and Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
Received 25 June 2003; published 26 August 2003
First-principles calculations based on density-functional theory, with generalized gradient corrections and
ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminum in direct coexistence at zero
pressure. Simulations have been carried out on systems containing up to 1000 atoms for 15 ps. The points on
the melting curve extracted from these simulations are in very good agreement with previous calculations,
which employed the same electronic structure method but used an approach based on the explicit calculation
of free energies L. Vocadlo and D. Alfe`, Phys. Rev. B 65, 214105 2002 .
DOI: 10.1103/PhysRevB.68.064423 PACS number s : 64.10. h, 64.70.Dv, 71.15.Pd
The calculation of melting properties of materials using
computer simulations has a long history. Two main ap-
proaches have traditionally been used. The first is based on
the direct simulation of solid and liquid in coexistence.1­5
The second on the calculation of the free energy of solid and
liquid,6­10
with the melting point (p,T) determined by the
condition of equality of the Gibbs free energies of liquid and

  

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

 

Collections: Physics; Geosciences