Molecular dynamics simulation of polarization character of barium titanate crystal domains based on core-shell model

摘要

The evolution of 180° domain in BaTiO₃ single-crystal is studied using molecular dynamics simulations with core-shell model. 2D polar vector is obtained by analyzing the polar character of crystal in the domain wall at certain conditions, and the polarization and stress inside the crystal are also investigated. It is found that both the polar vector and stress induced by electrical field in the BaTiO₃ crystal 180° domain are oscillating during the whole equilibrium process, and their oscillating cycles are the same.