Thermodynamics of high-pressure ice polymorphs: ices III and V

Abstract

Thermodynamic properties of high-pressure ice polymorphs, ices III and V, are studied theoretically. The results of TIP4P molecular dynamics simulations in the NPT ensemble are used to calculate the temperature dependence of the specific volume of ices III and V at pressures 0.25 and 0.5 GPa, respectively. New P– V– T equations of state of ices III and V are derived using a method generalizing the one proposed by Fei et al. [J. Chem. Phys. 99 (1993) 5369], and new results concerning the equilibrium phase transitions ice III-water and ice V-water are presented.