Pressure-Constant Monte Carlo Simulation of Solid CO2 Phase I up to 10 GPa using Kihara Potential Model
Materials Science
2023-05-30 v1
Abstract
Solid CO2 phase I was studied using the pressure-constant NPT Monte Carlo simulation and the Kihara core potential in the temperature range below 194 K and the pressure range below 10 GPa. At a pressure of 1 bar, the temperature dependence of the calculated lattice constant agreed reasonably well with experiment. It was found that the random distribution of molecular orientations due to temperature gave a significant contribution to the increase in the lattice constant. At high pressure, the pressure dependence of the lattice constant also agreed well with experiment.
Cite
@article{arxiv.2305.17913,
title = {Pressure-Constant Monte Carlo Simulation of Solid CO2 Phase I up to 10 GPa using Kihara Potential Model},
author = {Koji Kobashi},
journal= {arXiv preprint arXiv:2305.17913},
year = {2023}
}
Comments
14 pages, 5 figures