A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures

Jinjin Li, Olaseni Sode, Gregory A. Voth and So Hirata ()
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Jinjin Li: University of Illinois at Urbana-Champaign
Olaseni Sode: University of Chicago
Gregory A. Voth: University of Chicago
So Hirata: University of Illinois at Urbana-Champaign

Nature Communications, 2013, vol. 4, issue 1, 1-8

Abstract: Abstract Despite its terrestrial abundance and astrochemical significance, many aspects of the phase diagram of solid carbon dioxide remain uncertain or unknown. The observed transition pressures from cubic to orthorhombic phase range widely from 2.5 GPa at 80 K to above 18 GPa at room temperature. The vibrational Raman bands that appear at higher pressure and serve as a decisive proof of the existence of the orthorhombic phase have never been assigned. Here we introduce a general ab initio computational method that can predict the Gibbs free energies and thus phase diagrams of molecular crystals. Using this with second-order Møller—Plesset perturbation theory, we obtain the transition pressure of 13 GPa at 0 K with small temperature dependence, which is in line with many experiments. We also computationally reproduce the vibrational Raman bands and explain the pressure dependence of the structure parameters and Raman band positions of both phases quantitatively.

Date: 2013
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DOI: 10.1038/ncomms3647

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