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This article is a continuation of the past three papers, arXiv:1711.04976(2017), arXiv:1809.04291 (2018), and arXiv:2006.09673v2 (2020), in whichconfigurations of the molecules around a vacancy in solid CO2 with the Pa3structure (phase I) were calculated by the Monte Carlo (MC) simulationtechnique at T < 200 K and at a nominal pressure of P = 1 atm using latticeconstants determined in reference to experimental data. For the intermolecularpotential, the Kihara model of a rod-shape core with zero diameter was used.For theoretical consistency, however, the lattice constant should be determinedby a pressure-constant MC simulation, i.e. by the NPT simulation. It wasanticipated that the NPT simulation, successful for monoatomic molecularfluids, might not work straightforwardly for solid CO2 because of thenon-spherical molecular shape and interactions. In fact, it was found in thepresent work that the protocol of the standard NPT simulation had to bemodified for solid CO2 to achieve an equilibrium lattice constant, given anexternal pressure, within practical computer time and capacity. The modifiedprotocol was used to calculate the P-V relation at 1 bar and from 2 to 10 GPaat which a structural phase transition is known to take place. The temperaturewas fixed at 200 K. As a result, the calculated P-V relation was similar tothose in previous theoretical works, the molar volume being roughly 0.5 %smaller than experimental data.

Pressure-constant Monte Carlo simulation of phase I of solid CO2 up to 10 GPa at T = 200 K using Kihara potential model