Computer Simulation of the Structural Phase Transitions in Ferroelectrics of Barium Titanate Type

摘要

A molecular-dynamic model of an ABO_3 crystal with a perovskite-type structure has been developed,which implements dense packing of soft ions. A large number of different crystalline modifications, including polar ones, can be obtained within this model by insignificant variation in the radii of A and B ions.The model can be used to describe the structural phase transitions occurring with a change in temperature.