Structure and Thermodynamic Stability of High-Pressure Filled Ices Containing Hydrogen

Abstract

Statistical mechanical and simulation studies have been reviewed for the filled ice Ic and ice II containing hydrogen molecules. The occupancy of hydrogen inside the voids of ice Ic and ice II is examined using a hybrid grand-canonical Monte Carlo simulation in wide ranges of pressure and temperature. A simple theoretical model provides a global phase diagram of two-component system in which the phase equilibria among various phases can be predicted.