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Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlosimulation and the Kihara core potential in the temperature range below 194 Kand the pressure range below 10 GPa. At a pressure of 1 bar, the temperaturedependence of the calculated lattice constant agreed reasonably well withexperiment. It was found that the random distribution of molecular orientationsdue to temperature gave a significant contribution to the increase in thelattice constant. At high pressure, the pressure dependence of the latticeconstant also agreed well with experiment.

Pressure-Constant Monte Carlo Simulation of Solid CO2 Phase I up to 10 GPa using Kihara Potential Model