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

The evolution of 180° domain in BaTiO 3 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...

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Bibliographic Details
Main Authors: Xiao-bao Tian, Xin-hua Yang, Wei-zhong Cao
Format: Conference Proceeding
Language:chi ; eng
Subjects:
Analytical models
Barium
barium titanate
Civil engineering
core-shell model
Lattices
oscillating equilibrium
Polarization
Stress
Titanium compounds
Virtual manufacturing
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Summary:The evolution of 180° domain in BaTiO 3 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 BaTiO 3 crystal 180° domain are oscillating during the whole equilibrium process, and their oscillating cycles are the same.
DOI:10.1109/SPAWDA.2009.5428889