Molecular Dynamics Simulation of Polymorphous Transitions

In this paper, temperature-induced polymorphous transitions for KCl and NaCl crystals at ＝0 are investigated using a molecular dynamics method. The change of the radial distribution function with temperature indicates that there occurs the structural transition from bcc to fcc. In order to choose potential parameters, we calculated the equations of state for KCl and NaCl at 0 K and studied pressure-induced polymorphous transitions from fcc to bcc. The transition pressures for NaCl and KCl are 18.8 GPa and 5.9 GPa respectively, which are in agreement with the experimental results so that those potential parameters seem resonable.