Simulation of structural phase transition in NaNO₃ and CaCO₃

Abstract

 The order-disorder phase transitions in NaNO₃ and CaCO₃ are simulated by molecular dynamics. The simulations are based on the potentials calculated from the Gordon–Kim modified electron gas formalism extended to molecular ions. We successfully reproduced the transition temperature T _c and the abnormally large c axis thermal expansion observed in experiment. The phase transitions in NaNO₃ and CaCO₃ were found to be initiated by ±60 and ±180° reorientation of the NO₃ and CO₃ ions about the c axis. The orientations of NO₃ and CO₃ ions are continuous with six preferred calcite-type orientations above the phase-transition temperature.