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research article

Bulk aluminum at high pressure: A first-principles study

Tambe, M. J.
•
Bonini, N.
•
Marzari, N.  
2008
Physical Review B

The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. We study here bulk crystalline aluminum from first principles at pressures up to 2500 GPa - soon within reach of laser-based experimental facilities. Our simulations use density-functional theory and density-functional perturbation theory in the local-density and generalized-gradient approximations. Notably, the two different exchange-correlation functionals predict very similar results for the fcc -> hcp, fcc -> bcc, and hcp -> bcc transition pressures, around 175, 275, and 380GPa, respectively. In addition, our results indicate that core overlaps become noticeable only beyond pressures of 1200 GPa. From the phonon dispersions of the fee phase at increasing pressure, we predict a softening of the lowest transverse acoustic vibrational mode along the [110] direction, which corresponds to a Born instability of the fee phase around 725 GPa.

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Type
research article
DOI
10.1103/PhysRevB.77.172102
Author(s)
Tambe, M. J.
Bonini, N.
Marzari, N.  
Date Issued

2008

Published in
Physical Review B
Volume

77

Issue

17

Article Number

172102

Subjects

phase-stability

•

simple metals

•

crystals

•

pseudopotentials

•

phonons

•

physics

•

models

•

al

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
THEOS  
Available on Infoscience
June 29, 2012
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/83019
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