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Phase transition of Xe solid under pressure :
We resolve the long-standing issue of the mechanism for pressure
driven structural transformation in xenon based on first principles
calculations in close comparison with recent experiment. We show that
the transformation from face-centered-cubic (fcc) to hexagonal-close-packed
(hcp) phase has a dual mechanism. It first goes through a sluggish
stacking disorder growth (SDG) pathway up to 25 GPa and then switches to a
pathway involving an intermediate face-centered-orthorhombic (fco)
phase. The fco Xe satisfies both the symmetry constraints imposed by the fcc
and hcp phases and structural constraints imposed by the experimental x-ray
and volume compression data. Enthalpy calculations provide a quantitative
account for the fcc-to-hcp transformation that starts around 5 GPa
and completes around 70 GPa and reveal an fcc-to-fco transformation
around 25 GPa.
E. Kim et al.,
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Phys. Rev. Lett. 96, 035504 (2006).
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Eunja Kim, University of Nevada Las Vegas
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