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Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA
 

Summary: Ab initio thermodynamics and phase diagram of solid magnesium:
A comparison of the LDA and GGA
S. Mehtaa
Atomic Weapons Establishment, Aldermaston, Reading, Berkshire RG7 4PR, United Kingdom
G. D. Price
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
D. Alfè
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
and Department of Physics and Astronomy, University College London, London WC1E 6BT,
United Kingdom
Received 7 March 2006; accepted 4 October 2006; published online 16 November 2006
The finite temperature density functional theory and quasiharmonic lattice dynamics have been used
to compute numerous thermodynamic properties of hexagonal close packed magnesium using both
the local density approximation LDA and the generalized gradient approximation GGA for the
exchange-correlation potential. Generally, it is found that there exist only minor differences between
the LDA and GGA computed properties, with both giving good agreement with experiment. The
hcp-bcc phase boundary has also been computed and is found to be in agreement with experimental
observation. Again, only slight differences are found between the LDA and GGA.
DOI: 10.1063/1.2374892
I. INTRODUCTION

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London
Price, G. David - Department Earth Sciences, University College London

 

Collections: Geosciences; Materials Science; Physics