{\it Ab initio} determination of the phase diagram of CO$_2$ at high pressures and temperatures

12 Oct 2019 Cogollo-Olivo Beatriz H. Biswas Sananda Scandolo Sandro Montoya Javier A.

The experimental study of the CO$_2$ phase diagram is hampered by strong kinetic effects leading to wide regions of metastability and to large uncertainties in the location of phase boundaries. Here we determine the CO$_2$ phase boundaries by means of {\it ab initio} calculations of the Gibbs free energy of several molecular and non-molecular solid phases of CO$_2$... (read more)

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  • MATERIALS SCIENCE