Calculation of liquidus curve in phase diagram LiCl-KCl by molecular dynamics simulation

Abstract

The paper is devoted to the molecular dynamics calculations of the liquidus curve for the LiCl-KCl binary mixture. The two-phase simulations of the initial cell in an NPT ensemble were performed. Pairwise interactions are derived from the second-order Møller-Plesset perturbation theory and are well described by the Born–Mayer potential. The liquid–solid equilibria were observed upon heating of two crystals of pure components with runs duration of 10 ns. The eutectic point was found to be close to the experimental value.