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Ab initio melting curve of molybdenum by the phase coexistence method C. Cazorla and M. J. Gillan
 

Summary: Ab initio melting curve of molybdenum by the phase coexistence method
C. Cazorla and M. J. Gillan
London Centre for Nanotechnology, UCL, London WC1H OAH, United Kingdom
and Department of Physics and Astronomy, UCL, London WC1E 6BT, United Kingdom
S. Taioli
Department of Earth Sciences, UCL, London WC1E 6BT, United Kingdom
D. Alfè
London Centre for Nanotechnology, UCL, London WC1H OAH, United Kingdom
and Department of Physics and Astronomy and Department of Earth Sciences, UCL,
London WC1E 6BT, United Kingdom
Received 30 January 2007; accepted 5 April 2007; published online 16 May 2007
Ab initio calculations of the melting curve of molybdenum for the pressure range 0­400 GPa are
reported. The calculations employ density functional theory DFT with the
Perdew-Burke-Ernzerhof exchange-correlation functional in the projector augmented wave PAW
implementation. Tests are presented showing that these techniques accurately reproduce
experimental data on low-temperature body-centered cubic bcc Mo, and that PAW agrees closely
with results from the full-potential linearized augmented plane-wave implementation. The work
attempts to overcome the uncertainties inherent in earlier DFT calculations of the melting curve of
Mo, by using the "reference coexistence" technique to determine the melting curve. In this
technique, an empirical reference model here, the embedded-atom model is accurately fitted to

  

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

 

Collections: Physics; Geosciences