Modeling of phase transitions in three-phase polymorphic systems: Part I. Basic equations and example simulation

摘要

Development of phase composition in one-component, three-phase systems containing a liquid phase (melt) and two polymorphic solids has been discussed. Two types of polymorphic systems have been analyzed: enantiotropic systems composed of three thermodynamically stable phases and monotropic systems with two stable and one metastable phase. Detailed relations between transition rates, molecular characteristics, and external conditions have been derived. Simulation of isothermal crystallization of a model system has been performed and discussed.