An NVT Metropolis Monte Carlo computer simulation is used to examine the P-T behavior of a constant-density model periodic ice-Ih sample near melting. The ice unit cell with density 0.904 g/cm3 consists of 192 rigid water molecules interacting via the revised central-force potentials (RSL2) of Stillinger and Rahman [J. Chem. Phys. 68, 666 (1978)] with a cutoff. Intramolecular parameters are determined from a minimization of the total potential energy of the ice-Ih structure at 0 K. In the P-T plot, emergence of the liquid-solid coexistence region is signaled by a change in sign of dP/dT (when expansion occurs upon freezing) and gives an approximate value for the onset of constant-density melting. In this simulation, the expected pressure slope reversal occurs near 280 K. Internal energy, specific heat, and two-dimensional structure factors for the constant-density H2O system are also monitored at 14 temperatures from 100 to 370 K and support the P-T analysis.
K. Han and B. N. Hale, "Monte Carlo Study of a Simple Model Bulk-Ice-Ih System: P-T Melting Behavior at Constant Volume," Physical Review B (Condensed Matter), vol. 45, no. 1, pp. 29-35, American Physical Society (APS), Jan 1992.
The definitive version is available at https://doi.org/10.1103/PhysRevB.45.29
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© 1992 American Physical Society (APS), All rights reserved.
01 Jan 1992