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Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations
 

Summary: Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum
Monte Carlo calculations
E. Sola,1,2
J. P. Brodholt,1,2
and D. Alfè1,2,3,4
1
Department of Earth Sciences, University College London, Gower Street, London WC1E 6BT, United Kingdom
2
Materials Simulation Laboratory, University College London, Gower Street, London WC1E 6BT, United Kingdom
3Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom
4London Centre for Nanotechnology, University College London, 17-19 Gordon Street, London WC1H 0AH, United Kingdom
Received 4 November 2008; revised manuscript received 11 December 2008; published 13 January 2009
We applied quantum Monte Carlo techniques to compute the equation of state of hexagonal closed packed
iron in the range of pressure relevant to Earth's core. We used an accurate iron pseudopotential with a frozen
Ne core. Trial wave functions have been obtained from density-functional theory DFT plane-wave calcula-
tions and expanded in systematically improvable B splines. Tests with various exchange-correlation functionals
showed that the B3LYP functional is the one that provided the best trial wave functions. Diffusion Monte Carlo
calculations were carried out using simulation cells with up to 96 atoms 1536 electrons , with some attempts
to use up to 150 atoms, and corrected for finite-size errors using the scheme of Chiesa et al. Phys. Rev. Lett.
97, 076404 2006 and Kwee et al. Phys. Rev. Lett. 100, 126404 2008 . The calculated equation of state

  

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

 

Collections: Physics; Geosciences