Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Ab initio melting curve of copper by the phase coexistence approach L. Vocadloa)
 

Summary: Ab initio melting curve of copper by the phase coexistence approach
L. Vocadloa)
Department of Earth Sciences, University College London, Gower Street, London,
WC1E 6BT, United Kingdom
D. 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
G. D. Price
Department of Earth Sciences, University College London, Gower Street, London,
WC1E 6BT, United Kingdom
M. J. Gillan
Department of Physics and Astronomy, University College London, Gower Street, London,
WC1E 6BT, United Kingdom
Received 23 October 2003; accepted 13 November 2003
Ab initio calculations of the melting properties of copper in the pressure range 0­100 GPa are
reported. The ab initio total energies and ionic forces of systems representing solid and liquid copper
are calculated using the projector augmented wave implementation of density functional theory with
the generalized gradient approximation for exchange-correlation energy. An initial approximation to
the melting curve is obtained using an empirical reference system based on the embedded-atom

  

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

 

Collections: Physics; Geosciences