Computer Simulation And Modeling The Metal To Insulating Transition Of Liquid Mercury Via Pair, Empirical And Many-Body Potentials

Abstract

In this study Monte Carlo statistical mechanics simulations were carried out to detect the metal insulator transition in of expanded liquid mercury by changing the static properties at microscopic scale. In the simulations pair, empirical, and many- body potentials governs metal–metal interactions in the canonical ensemble. Changes in structure are described in first coordination shell, while the thermodynamic properties in terms of residual internal energy, in wide of temperature range from 773 K to 1773 K. The results, reveal that the properties undergo significantly change at 1673 K, during the simulated heating process, which is in connection with the metal nonmetal transition in the liquid. The findings coincide with the experimental observation of this thermodynamics phenomenon. Notably, free energy of association that renders the system to this thermodynamic state is estimated.