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Ab-initio melting curve and principal Hugoniot of , C. Cazorla2,3
 

Summary: Ab-initio melting curve and principal Hugoniot of
tantalum
S. Taioli1
, C. Cazorla2,3
, M. J. Gillan2,3
, and D. Alf`e 1,2,3
1 Department of Earth Sciences, University College London, Gower Street,
London WC1E 6BT, UK
2Department of Physics and Astronomy, University College London, Gower
Street, London WC1E 6BT, UK
3London Centre for Nanotechnology, University College London, Gordon Street,
London WC1H 0AH, UK
Abstract.
We report first principles calculations of the melting curve and principal
Hugoniot (P - V curve) of body centered cubic (bcc) tantalum in the pressure
range 0-300 GPa. A description of lattice dynamics and thermal properties of bcc
Ta using finite temperature density functional theory (DFT) is presented. The
approach works within the projector augmented wave (PAW) implementation of
DFT and explicitly treats in valence the 5p, 6s and 5d electrons. The principal
Hugoniot (P - V curve), obtained using the Rankine-Hugoniot equation, is

  

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

 

Collections: Physics; Geosciences