Thermodynamic properties at constant volume around the solid-liquid phase transition in single metals by using molecular dynamics

Molecular dynamics simulations were performed for eight different metals to calculate their constant volume heat capacity and latent heat in both liquid and solid phases. The atomic interaction for the simulations is taken as modeled by the n-body semi-empirical Gupta potential. The per atom energies of the simulation as a function of the temperature are recognized as the caloric curves of the systems and therefore the slopes of these curves represent the constant volume heat capacities. The values obtained in the simulation for the constant volume heat capacity are in good agreement with the Dulong and Petit law for solids at high temperature, which indicates that the equipartition of energy is well recovered in the simulations. The maximum deviation from this law occurs for metals with the slightest atomic masses. The obtained values for the constant volume beat capacities in the liquid phase are systematically smaller than those in the solid phase, this being physically correct. (c) 2006 Elsevier B.V. All rights reserved.